WorldWideScience

Sample records for structure properties relationships

  1. Structure Property Relationships of Carboxylic Acid Isosteres.

    Science.gov (United States)

    Lassalas, Pierrik; Gay, Bryant; Lasfargeas, Caroline; James, Michael J; Tran, Van; Vijayendran, Krishna G; Brunden, Kurt R; Kozlowski, Marisa C; Thomas, Craig J; Smith, Amos B; Huryn, Donna M; Ballatore, Carlo

    2016-04-14

    The replacement of a carboxylic acid with a surrogate structure, or (bio)-isostere, is a classical strategy in medicinal chemistry. The general underlying principle is that by maintaining the features of the carboxylic acid critical for biological activity, but appropriately modifying the physicochemical properties, improved analogs may result. In this context, a systematic assessment of the physicochemical properties of carboxylic acid isosteres would be desirable to enable more informed decisions of potential replacements to be used for analog design. Herein we report the structure-property relationships (SPR) of 35 phenylpropionic acid derivatives, in which the carboxylic acid moiety is replaced with a series of known isosteres. The data set generated provides an assessment of the relative impact on the physicochemical properties that these replacements may have compared to the carboxylic acid analog. As such, this study presents a framework for how to rationally apply isosteric replacements of the carboxylic acid functional group. PMID:26967507

  2. Structure-property relationships in bainitic steels

    Science.gov (United States)

    Edmonds, D. V.; Cochrane, R. C.

    1990-06-01

    Bainitic microstructures can be produced in a variety of steels either as a result of a deliberate attempt to achieve a particular combination of strength and toughness or in response to welding during fabrication. In addition, such microstructures can offer advantages in terms of their resistance to creep or fatigue deformation or susceptibility to hydrogen embrittlement. The relationships among chemical composition, processing, microstructure, and the mechanical properties will be reviewed. Particular emphasis will be placed on recent advances in alloy design. These developments rely on an improved understanding of the mechanisms of bainitic transformation, and the relevance of recent research in this area to the design of new alloy systems will be discussed. Bainitic structures which arise during welding can have a significant and sometimes detrimental effect on the fracture toughness of the welded joint. The fracture toughness of bainitic microstructures in so-called “local brittle zones” in the heat-affected zone and in weld metals and the importance of controlling the bainitic morphology will be considered and the transformation mechanisms discussed. In summary, the aim of this review will be to indicate the prospects for improved microstructural control of structure-property relationships in steels containing a significant proportion of bainite.

  3. Electron beam crosslinked PVC : structure property relationships

    International Nuclear Information System (INIS)

    PVC is used extensively for its insulating properties for the manufacture of wires and cables and for other applications. Its gradual degradation, oxidation and even dehydro chlorination restricts use for long lasting period in installations such as high temperature zones, underground cables, communication systems, electro-nuclear facilities, etc. The technological properties and performance characteristics of PVC based insulation can be improved via crosslinking by high-energy electrons. PVC is however a polymer, which on irradiation predominantly undergoes degradation. To avoid degradation, it needs to be compounded with sensitizing agents or multifunctional monomers so that crosslinking is the predominant reaction. Radiation cross linkable formulations are complex mixtures of resin and various additives incorporated for achieving desired technological and performance characteristics, ease of processing and improving quality. The proper choice of additives and sensitizing agents enable low dose requirements for efficient crosslinking and improvements in various technological properties. The purposes of this work was to investigate the effect of using a binary sensitizer blend of a trifunctional monomer and a rubber in PVC, and develop suitable electron beam cross linkable formulations for wire insulation. This paper presents some aspects of the investigations and development of insulation demonstrated at industrial scale

  4. Towards Structure-Property-Function Relationships for Eumelanin

    OpenAIRE

    Meredith, Paul; Powell, B. J.; Riesz, Jennifer; Nighswander-Rempel, Stephen; Pederson, Mark R.; Moore, Evan

    2005-01-01

    We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins - key functional bio-macromolecular systems responsible for photo-protection and immune response in humans, and implicated in the development of melanoma skin cancer. We focus on the link between eumelanin's secondary structure and optical properties such as broad band UV-visible absorption and strong non-radiative relaxation; both key features of the photo-protective func...

  5. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.; Smedskjær, Morten Mattrup; Youngman, R. E.; Yue, Yuanzheng

    The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...... boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural...

  6. Quantitative structure-retention (property) relationships in micellar electrokinetic chromatography.

    Science.gov (United States)

    Poole, Salwa K; Poole, Colin F

    2008-02-22

    Quantitative structure-retention relationships (QSRRs) attempt to quantitatively understand the relationship between structure and retention and quantitative structure-property relationships (QSPRs) to explore the prediction of molecular properties from retention in chromatography. The application of these techniques to micellar electrokinetic chromatography (MEKC) and microemulsion electrokinetic chromatography (MEEKC) using surfactants, vesicles and liposomes is reviewed. A database of system constants for the solvation parameter model is assembled and critically discussed with respect to the interpretation of solvation properties of micellar pseudophases and their use to identify correlation models for the estimation of physicochemical and environmental properties from retention in MEKC and MEEKC. The use of structure-generated descriptors to model retention in MEKC is discussed and compared with experimental-based techniques. It is shown that the possibilities of exploiting the collection of tools that underpin QSRRs and QSPRs studies are only just starting to be realized in MEKC and more work is needed to convert from these possibilities to the realization of reliable and robust models for compounds of diverse structure. PMID:18207156

  7. Structure/property relationships in non-linear optical materials

    Energy Technology Data Exchange (ETDEWEB)

    Cole, J.M. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)]|[Durham Univ. (United Kingdom); Howard, J.A.K. [Durham Univ. (United Kingdom); McIntyre, G.J. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1997-04-01

    The application of neutrons to the study of structure/property relationships in organic non-linear optical materials (NLOs) is described. In particular, charge-transfer effects and intermolecular interactions are investigated. Charge-transfer effects are studied by charge-density analysis and an example of one such investigation is given. The study of intermolecular interactions concentrates on the effects of hydrogen-bonding and an example is given of two structurally similar molecules with very disparate NLO properties, as a result of different types of hydrogen-bonding. (author). 3 refs.

  8. Structure-Property Relationships in Polyurethane-Carbon Particle Nanocomposites

    OpenAIRE

    Jirakittidul, Kittimon

    2013-01-01

    In this research work, the relationships between structure and properties in micro-composites and nano-composites of polyurethane (PU) and conductive carbon particles have been studied. PU is a class of block copolymers containing the urethane linkage (-NHCO-O-) within its structure. Most PU block copolymers consist of alternating ‘soft’ and ‘hard’ segments. The hard segment used in this study was based on 4,4’-methylenebisphenylisocyanate (MDI) and 2-methyl 1,3 propanediol (MP-Diol) which pr...

  9. Structure-Property Relationships of Solids in Pharmaceutical Processing

    Science.gov (United States)

    Chattoraj, Sayantan

    Pharmaceutical development and manufacturing of solid dosage forms is witnessing a seismic shift in the recent years. In contrast to the earlier days when drug development was empirical, now there is a significant emphasis on a more scientific and structured development process, primarily driven by the Quality-by-Design (QbD) initiatives of US Food and Drug Administration (US-FDA). Central to such an approach is the enhanced understanding of solid materials using the concept of Materials Science Tetrahedron (MST) that probes the interplay between four elements, viz., the structure, properties, processing, and performance of materials. In this thesis work, we have investigated the relationships between the structure and those properties of pharmaceutical solids that influence their processing behavior. In all cases, we have used material-sparing approaches to facilitate property assessment using very small sample size of materials, which is a pre-requisite in the early stages of drug development when the availability of materials, drugs in particular, is limited. The influence of solid structure, either at the molecular or bulk powder levels, on crystal plasticity and powder compaction, powder flow, and solid-state amorphization during milling, has been investigated in this study. Through such a systematic evaluation, we have captured the involvement of structure-property correlations within a wide spectrum of relevant processing behaviors of pharmaceutical solids. Such a holistic analysis will be beneficial for addressing both regulatory and scientific issues in drug development.

  10. Structure property relationships of carbonaceous films grown under ion enhancement

    International Nuclear Information System (INIS)

    Based on our own results and in comparison with data published by other groups the structure property relationships of carbon and carbon/metal films prepared by sputtering and deposition of partially ionized species are discussed. Films grown by ion beam sputtering are dark brownish and amorphous with a small fraction of microcrystals. However, a transition to transparent and insulating layers can be effected by ion bombardment. C/Me coatings, where Me stands for Ti or Sn, were obtained by magnetron sputtering of composite targets. The films proved to be amorphous up to metal concentrations of more than 10 at. %, but metal and carbide crystals grow upon annealing. Measurements of the hardness, the electrical conductivity, and the contact behavior in dependence on the composition provided interesting information. For carbon films prepared by deposition of partially ionized benzene species it has been found that the properties depend characteristically on the ion energy; typical ''diamondlike'' i-C films are obtained by applying a bias voltage from 1--3 keV. The thermal stability of the amorphous coatings is discussed in conjunction with their electrical conductivity. Summarizing extensive structure investigations, a structure model based on tetrahedrally interlinked carbon rings is proposed. Composites of the type i-C/Me (Me: Al, Ti, Cr), which were prepared by simultaneous metal evaporation, exhibit a wide range of structure property relations

  11. GH11 xylanases: Structure/function/properties relationships and applications.

    Science.gov (United States)

    Paës, Gabriel; Berrin, Jean-Guy; Beaugrand, Johnny

    2012-01-01

    For technical, environmental and economical reasons, industrial demands for process-fitted enzymes have evolved drastically in the last decade. Therefore, continuous efforts are made in order to get insights into enzyme structure/function relationships to create improved biocatalysts. Xylanases are hemicellulolytic enzymes, which are responsible for the degradation of the heteroxylans constituting the lignocellulosic plant cell wall. Due to their variety, xylanases have been classified in glycoside hydrolase families GH5, GH8, GH10, GH11, GH30 and GH43 in the CAZy database. In this review, we focus on GH11 family, which is one of the best characterized GH families with bacterial and fungal members considered as true xylanases compared to the other families because of their high substrate specificity. Based on an exhaustive analysis of the sequences and 3D structures available so far, in relation with biochemical properties, we assess biochemical aspects of GH11 xylanases: structure, catalytic machinery, focus on their "thumb" loop of major importance in catalytic efficiency and substrate selectivity, inhibition, stability to pH and temperature. GH11 xylanases have for a long time been used as biotechnological tools in various industrial applications and represent in addition promising candidates for future other uses. PMID:22067746

  12. Structure-property relationship and transport properties of structurally related silyl carbonate electrolytes

    International Nuclear Information System (INIS)

    Ten different substituted structurally related linear and cyclic carbonates were synthesized and investigated as electrolyte solvents for lithium-ion cells. Synthesis of the compounds, mainly silyl carbonates, was carried out via catalytic CO2 addition, nucleophilic substitution or hydrosilylation. Besides the ten synthesized compounds a binary mixture of a cyclic and linear silyl carbonate, propylene carbonate (PC), diethyl carbonate (DEC) and a binary mixture thereof were analyzed as a function of molar lithium ((bistrifluoromethyl) sulfonyl) imide LiTFSI ratio in order to develop a structure-property relationship. The extrapolation of the temperature-dependent ionic conductivities using Vogel-Tamman-Fulcher (VTF) equation revealed a solvent assisted ionic transport mechanism. The strength of interaction between the lithium-ion and the respective carbonates was investigated via 13C and 29Si NMR measurements by the change of the chemical shift upon LiTFSI addition. The results show that the interaction of the lithium ion with the cyclic carbonates is much stronger compared to the linear ones and varies among the different substituents. These findings were in good accordance with ionicities represented by the Walden product. The diffusivities of Li+ and TFSI− were determined via Pulsed Field Gradient STimulated Echo (PGSTE)-NMR. The hydrodynamic radii calculated thereof demonstrate the superior coordination ability of the cyclic carbonates as compared to linear structures. Furthermore, Haven ratios indicate rather different dissociation abilities of different carbonate solvents, depending on the structural fragment of the solvents

  13. Structure-property relationships in polymers for dielectric capacitors

    Science.gov (United States)

    Gupta, Sahil

    Effective energy storage is a key challenge of the 21st century that has fueled research in the area of energy storage devices. In this dissertation, structure-property relationships have been evaluated for polymers that might be suitable for storing energy in high-energy density, high-temperature capacitors. Firstly, hydroxyl-modified polypropylenes (PPOH) were synthesized by copolymerization of the propylene and undecenyloxytrimethylsilane monomers. The presence of H-bonding in PPOH copolymers increased their glass-transition temperature. Steric hindrance by the comonomer reduced the PP crystal growth rate and crystal size, resulting in a melting point depression. The comonomer was restricted outside the crystalline domains leaving the alpha-monoclinic crystal structure of PP unaffected, but increasing the fold-surface free energy. Crystallization was slower for PPOH copolymers than PP, but exhibited a skewed bell curve as a function of hydroxyl concentration. H-bonding persisted even at melt temperatures up to 250C resulting in a higher elasticity and viscosity for PPOH copolymers. Secondly, sulfonated poly(ether ether ketone) (HSPEEK) was synthesized by sulfonating PEEK with sulfuric acid, and further neutralized with Zn to obtain ZnSPEEK. The thermal and dielectric properties of SPEEK were compared with PEEK. The glass-transition increased and melting point were high enough to enable the use of polymer at 180C. The incorporation of sulfonic groups in PEEK increased the dielectric constant. HSPEEK had a higher dielectric constant than ZnSPEEK due to higher dipolar mobility, but the dielectric loss was also higher for HSPEEK due to electrode polarization and DC conduction. These results were consistent with our observations from sulfonated polystyrene (HSPS), which was used as a >model&lang' polymer. Lastly, commercial poly(4-methyl-1-pentene) (P4MP) was characterized to check its viability as a high-temperature polymer dielectric. Thermal stability up to 200C, high melting point (> 225C) and melting onset at 160 - 190C indicated that P4MP could be used at 180 - 200C. Thin free-standing films (~10 mum) with controlled crystal structure and surface morphology were prepared using blade coating and their drying dynamics were measured using a custom-designed solvent-casting platform. These films were further stretched uniaxially or biaxially, and their effect on the dielectric properties of P4MP was studied.

  14. Relationships between structure and mechanical properties of Inconel 718

    International Nuclear Information System (INIS)

    Ageing of Inconel 718 is studied. Life and tensile properties after ageing are practically independent of the quench structure. Simple ageing provides the material with a range of high properties and often makes a second ageing treatment unnecessary for the parts prior to working close to room temperature

  15. Structure-property relationships of multiferroic materials: A nano perspective

    Science.gov (United States)

    Bai, Feiming

    The integration of sensors, actuators, and control systems is an ongoing process in a wide range of applications covering automotive, medical, military, and consumer electronic markets. Four major families of ceramic and metallic actuators are under development: piezoelectrics, electrostrictors, magnetostrictors, and shape-memory alloys. All of these materials undergo at least two phase transformations with coupled thermodynamic order parameters. These transformations lead to complex domain wall behaviors, which are driven by electric fields (ferroelectrics), magnetic fields (ferromagnetics), or mechanical stress (ferroelastics) as they transform from nonferroic to ferroic states, contributing to the sensing and actuating capabilities. This research focuses on two multiferroic crystals, Pb(Mg1/3Nb 2/3)O3-PbTiO3 and Fe-Ga, which are characterized by the co-existence and coupling of ferroelectric polarization and ferroelastic strain, or ferro-magnetization and ferroelastic strain. These materials break the conventional boundary between piezoelectric and electrostrictors, or magnetostrictors and shape-memory alloys. Upon applying field or in a poled condition, they yield not only a large strain but also a large strain over field ratio, which is desired and much benefits for advanced actuator and sensor applications. In this thesis, particular attention has been given to understand the structure-property relationships of these two types of materials from atomic to the nano/macro scale. X-ray and neutron diffraction were used to obtain the lattice structure and phase transformation characteristics. Piezoresponse and magnetic force microscopy were performed to establish the dependence of domain configurations on composition, thermal history and applied fields. It has been found that polar nano regions (PNRs) make significant contributions to the enhanced electromechanical properties of PMN-x%PT crystals via assisting intermediate phase transformation. With increasing PT concentration, an evolution of PNR?PND (polar nano domains)? micron-domains?macro-domains was found. In addition, a domain hierarchy was observed for the compositions near a morphotropic phase boundary (MPB) on various length scales ranging from nanometer to millimeter. The existence of a domain hierarchy down to the nm scale fulfills the requirement of low domain wall energy, which is necessary for polarization rotation. Thus, upon applying an E-field along direction(s) in a composition near the MPB, low symmetry phase transitions (monoclinic or orthorhombic) can easily be induced. For PMN-30%PT, a complete E-T (electric field vs temperature) diagram has been established. As for Fe-x at.% Ga alloys, short-range Ga-pairs serve as both magnetic and magnetoelastic defects, coupling magnetic domains with bulk elastic strain, and contributing to enhanced magnetostriction. Such short-range ordering was evidenced by a clear 2theta peak broadening on neutron scattering profiles near A2-DO3 phase boundary. In addition, a strong degree of preferred [100] orientation was found in the magnetic domains of Fe-12 at.%Ga and Fe-20 at.%Ga alloys with the A2 or A2+DO3 structures, which clearly indicates a deviation from cubic symmetry; however, no domain alignment was found in Fe-25 at.%Ga with the DO3 structure. Furthermore, an increasing degree of domain fluctuations was found during magnetization rotation, which may be related to short-range Ga-pairs cluster with a large local anisotropy constant, due to a lower-symmetry structure.

  16. Atomic-level structure and structure-property relationship in metallic glass

    Science.gov (United States)

    Cheng, Yongqiang

    One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The Poisson's ratio, which scales with G/B, is then taken as a dimensionless indicator of the internal structural state. Combining the structure-plasticity and structure-elasticity relationships, the common structural origin of the elasticity-plasticity correlation is identified. More general implications are discussed by separating the effects of structural order and constituent elements (alloy composition), leading to a map that may guide the search for plastic BMGs.

  17. An Investigation of College Chemistry Students' Understanding of Structure-Property Relationships

    Science.gov (United States)

    Cooper, Melanie M.; Corley, Leah M.; Underwood, Sonia M.

    2013-01-01

    The connection between the molecular-level structure of a substance and its macroscopic properties is a fundamental concept in chemistry. Students in college-level general and organic chemistry courses were interviewed to investigate how they used structure-property relationships to predict properties such as melting and boiling points. Although…

  18. Structure-property relationships in silica-siloxane nanocomposite materials

    Energy Technology Data Exchange (ETDEWEB)

    Ulibarri, T.A.; Derzon, D.K.; Wang, L.C.

    1997-03-01

    The simultaneous formation of a filler phase and a polymer matrix via in situ sol-gel techniques provides silica-siloxane nanocomposite materials of high strength. This study concentrates on the effects of temperature and relative humidity on a trimodal polymer system in an attempt to accelerate the reaction as well as evaluate subtle process- structure-property relations. It was found that successful process acceleration is only viable for high humidity systems when using the tin(IV) catalyst dibutyltin dilaurate. Processes involving low humidity were found to be very temperature and time dependent. Bimodal systems were investigated and demonstrated that the presence of a short-chain component led to enhanced material strength. This part of the study also revealed a link between the particle size and population density and the optimization of material properties.

  19. Relationships between chemical structure and biological properties of progestogens.

    Science.gov (United States)

    Rozenbaum, H

    1982-03-15

    Progestogens are classified according to chemical structure, biological properties, and affinity for hormonal receptors. However, it is difficult to draw firm conclusions about the chemical structure and biological properties of progestogens. The progestational activity of a progestogen is related to some functional groups on the steroid nucleus. Some modifications may result in unexpected or unwanted subsidiary activities (androgenic, estrogenic, and glucocorticoid activity). Progestogen compounds lacking a 3-keto group are relatively poorly bound and thus have a very low affinity for steroid hormone receptors. However, others such as lynestrol and allylestrenol show a potent in vivo biological activity when administered orally or subcutaneously. Conversion of C-19 steroids to estrogens has been reported in postmenopausal women in whom androstenedione is partially converted by fat tissues to estrone and in premenopausal women in whom up to 40 mcg/day of estrone may arise by conversion of C-19 steroids. In experiments with ovariectomized female rats, it has been suggested that endogenous conversion of certain progestogens to biologically significant amounts of estrogen metabolites may occur in the gastrointestinal tract or in the liver. Progestogens have been associated with the following metabolic effects: hepatid dysfunction, hypertension, reduction in high density lipoprotein cholesterol/triglyceride levels, and decreased glucose tolerance/increased serum insulin. Chemically, there are very few differences between the progestogenic compounds. However, slight modification of the steroid molecule can lead to great differences in the steroid's metabolic effects. Each progestogen should thus be considered separately. PMID:7065053

  20. Structure-property-function relationships in triple helical collagen hydrogels

    CERN Document Server

    Tronci, Giuseppe; Russell, Stephen J; Wood, David J

    2012-01-01

    In order to establish defined biomimetic systems, type I collagen was functionalised with 1,3-Phenylenediacetic acid (Ph) as aromatic, bifunctional segment. Following investigation on molecular organization and macroscopic properties, material functionalities, i.e. degradability and bioactivity, were addressed, aiming at elucidating the potential of this collagen system as mineralization template. Functionalised collagen hydrogels demonstrated a preserved triple helix conformation. Decreased swelling ratio and increased thermo-mechanical properties were observed in comparison to state-of-the-art carbodiimide (EDC)-crosslinked collagen controls. Ph-crosslinked samples displayed no optical damage and only a slight mass decrease (~ 4 wt.-%) following 1-week incubation in simulated body fluid (SBF), while nearly 50 wt.-% degradation was observed in EDC-crosslinked collagen. SEM/EDS revealed amorphous mineral deposition, whereby increased calcium phosphate ratio was suggested in hydrogels with increased Ph content...

  1. Processing-structure-properties relationships in PLA nanocomposite films

    Science.gov (United States)

    Di Maio, L.; Scarfato, P.; Garofalo, E.; Galdi, M. R.; D'Arienzo, L.; Incarnato, L.

    2014-05-01

    This work deals on the possibility to improve performances of PLA-based nanocomposite films, for packaging applications, through conveniently tuning materials and processing conditions in melt compounding technology. In particular, two types of polylactic acid and different types of filler selected from montmorillonites and bentonites families were used to prepare the hybrid systems by using a twin-screw extruder. The effect of biaxial drawing on morphology and properties of the nanocomposites, produced by film blowing, was investigated.

  2. Structure-property relationships in vegetable cell wall suspensions

    OpenAIRE

    Sankaran, Ashwin Karthik

    2015-01-01

    Plant cell wall suspensions are widely present in daily food, such as soups, dressings and sauces. Cell walls of edible plants are made up of an intricate biopolymer network of mainly cellulose microfibrils, pectins, and hemicelluloses. Foodsnbsp;as soups, ketchup, etc are made up of cell wall components. Modern processing methods alter the chemical and physical nature of the cell wall which in turn affect the properties of the end product. There is a need in the industry to build a fundament...

  3. Structure Property Relationships in Imidazole-based Deep Eutectic Mixtures

    Science.gov (United States)

    Terheggen, Logan; Cosby, Tyler; Sangoro, Joshua

    2015-03-01

    Deep eutectic mixtures of levulinic acid with a systematic series of imidazoles are measured by broadband dielectric spectroscopy, differential scanning calorimetry, and Fourier transform infrared spectroscopy to investigate the impact of steric interactions on charge transport and structural dynamics. An enhancement of dc conductivity is found in each of the imidazoles upon the addition of levulinic acid. However, the extent of increase is dependent upon the alkyl substitution on the imidazole ring. These results highlight the importance of molecular structure on hydrogen bonding and charge transport in deep eutectic mixtures.

  4. Molecular mobility. Structure-property relationship of polymeric materials

    OpenAIRE

    Cars Rosique, Marta

    2016-01-01

    [EN] The present work examines the influence of the chemical structure of polymers on thermal, mechanical and dielectric behavior. The experimental techniques used for the purpose are differential scanning calorimetry, dynamo-mechanical analysis and dielectric spectroscopy. Additionally, in order to confirm the results obtained using the above methods, other techniques such as ray diffraction have also been employed. Chapters 1 and 2 contain the introduction and the objectives, respective...

  5. Structure-Property Relationship in Metal Carbides and Bimetallic Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jingguan [University of Delaware

    2014-03-04

    The primary objective of our DOE/BES sponsored research is to use carbide and bimetallic catalysts as model systems to demonstrate the feasibility of tuning the catalytic activity, selectivity and stability. Our efforts involve three parallel approaches, with the aim at studying single crystal model surfaces and bridging the “materials gap” and “pressure gap” between fundamental surface science studies and real world catalysis. The utilization of the three parallel approaches has led to the discovery of many intriguing catalytic properties of carbide and bimetallic surfaces and catalysts. During the past funding period we have utilized these combined research approaches to explore the possibility of predicting and verifying bimetallic and carbide combinations with enhanced catalytic activity, selectivity and stability.

  6. Derivatives of Ergot-alkaloids: Molecular structure, physical properties, and structure-activity relationships

    Science.gov (United States)

    Ivanova, Bojidarka B.; Spiteller, Michael

    2012-09-01

    A comprehensive screening of fifteen functionalized Ergot-alkaloids, containing bulk aliphatic cyclic substituents at D-ring of the ergoline molecular skeleton was performed, studying their structure-active relationships and model interactions with α2A-adreno-, serotonin (5HT2A) and dopamine D3 (D3A) receptors. The accounted high affinity to the receptors binding loops and unusual bonding situations, joined with the molecular flexibility of the substituents and the presence of proton accepting/donating functional groups in the studied alkaloids, may contribute to further understanding the mechanisms of biological activity in vivo and in predicting their therapeutic potential in central nervous system (CNS), including those related the Schizophrenia. Since the presented correlation between the molecular structure and properties, was based on the comprehensively theoretical computational and experimental physical study on the successfully isolated derivatives, through using routine synthetic pathways in a relatively high yields, marked these derivatives as 'treasure' for further experimental and theoretical studied in areas such as: (a) pharmacological and clinical testing; (b) molecular-drugs design of novel psychoactive substances; (c) development of the analytical protocols for determination of Ergot-alkaloids through a functionalization of the ergoline-skeleton, and more.

  7. Investigations on the structureProperty relationships of electron beam welded Inconel 625 and UNS 32205

    International Nuclear Information System (INIS)

    Highlights: • Joining of dissimilar metals of Inconel 625 and UNS S32205 using electron beam welding. • Detailed structureproperty relationship of dissimilar welds. • Improved metallurgical and tensile properties from the EB welding. - Abstract: The metallurgical and mechanical properties of electron beam welded Ni based superalloy Inconel 625 and UNS S32205 duplex stainless steel plates have been investigated in the present study. Interface microstructure studies divulged the absence of any grain coarsening effects or the formation of any secondary phases at the heat affected zone (HAZ) of the electron beam (EB) weldments. Tensile studies showed that the fracture occurred at the weld zone in all the trials and the average weld strength was reported to be 850 MPa. Segregation of Mo rich phases was witnessed at the inter-dendritic arms of the fusion zone. The study recommended the use of EB welding for joining these dissimilar metals by providing detailed structureproperty relationships

  8. Probing Structure Property Relationships in Complex Engineering Silicones by 1H NMR

    Energy Technology Data Exchange (ETDEWEB)

    Chinn, S C; Gjersing, E L; Maxwell, R S; Eastwood, E; Bowen, D; Stephens, T

    2006-07-14

    It is generally accepted that the properties of polymeric materials are controlled by the network structure and the reactions by which they have been constructed. These properties include the bulk moduli at creation, but also the properties as a function of age during use. In order to interpret mechanical properties and predict the time dependent changes in these properties, detailed knowledge of the effect of structural changes must be obtained. The degree and type of crosslinking, the molecular weight between crosslinks, the number of elastically ineffective chains (loops, dangling chain ends, sol-fraction) must be characterized. A number of theoretical and experimental efforts have been reported in the last few years on model networks prepared by endlinking reactions and the relationships of those structures with the ultimate mechanical properties. A range of experimental methods have been used to investigate structure including rheometric, scattering, infrared, {sup 29}Si MAS and CPMAS, {sup 1}H relaxation measurements, and recently {sup 1}H multiple quantum methods. Characterization of the growth of multiple quantum coherences have recently been shown to provide detailed insight into silicone network structure by the ability to selective probe the individual components of the polymer network, such as the polymer-filler interface or network chains. We have employed recently developed MQ methods to investigate the structure-property relationships in a series of complex, endlinked filled-PDMS blends. Here, a systematic study of the relationship between the molecular formulation, as dictated by the amount and type of crosslinks present and by the remaining network chains, and the segmental dynamics as observed by MQ NMR was performed.

  9. Structure-Property-Function Relationship in Humic Substances to Explain the Biological Activity in Plants

    Science.gov (United States)

    García, Andrés Calderín; de Souza, Luiz Gilberto Ambrosio; Pereira, Marcos Gervasio; Castro, Rosane Nora; García-Mina, José María; Zonta, Everaldo; Lisboa, Francy Junior Gonçalves; Berbara, Ricardo Luis Louro

    2016-02-01

    Knowledge of the structure-property-function relationship of humic substances (HSs) is key for understanding their role in soil. Despite progress, studies on this topic are still under discussion. We analyzed 37 humic fractions with respect to their isotopic composition, structural characteristics, and properties responsible for stimulating plant root parameters. We showed that regardless of the source of origin of the carbon (C3 or C4), soil-extracted HSs and humic acids (HAs) are structurally similar to each other. The more labile and functionalized HS fraction is responsible for root emission, whereas the more recalcitrant and less functionalized HA fraction is related to root growth. Labile structures promote root stimulation at lower concentrations, while recalcitrant structures require higher concentrations to promote a similar stimulus. These findings show that lability and recalcitrance, which are derived properties of humic fractions, are related to the type and intensity of their bioactivity. In summary, the comparison of humic fractions allowed a better understanding of the relationship between the source of origin of plant carbon and the structure, properties, and type and intensity of the bioactivity of HSs in plants. In this study, scientific concepts are unified and the basis for the agronomic use of HSs is established.

  10. Rare-earth transition-metal intermetallics: Structure-bonding-property relationships

    Energy Technology Data Exchange (ETDEWEB)

    Han, M.K.

    2006-05-06

    The explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding property relationships. The work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe{sub 13-x}Si{sub x} system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides Re{sub 2-x}Fe{sub 4}Si{sub 14-y} and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi{sub 2}: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb{sub 3}Zn{sub 3.6}Al{sub 7.4}: Partially ordered structure of Tb{sub 3}Zn{sub 3.6}Al{sub 7.4} compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn{sub 39}(Cr{sub x}Al{sub 1-x}){sub 81}: These layered structures are similar to icosahedral Mn-Al quasicrystalline compounds. Therefore, this compound may provide new insights into the formation, composition and structure of quasicrystalline materials.

  11. Rare-Earth Transition-Metal Intermetallics: Structure-bonding-Property Relationships

    Energy Technology Data Exchange (ETDEWEB)

    Mi-Kyung Han

    2006-05-01

    Our explorations of rare-earth, transition metal intermetallics have resulted in the synthesis and characterization, and electronic structure investigation, as well as understanding the structure-bonding-property relationships. Our work has presented the following results: (1) Understanding the relationship between compositions and properties in LaFe{sub 13-x}Si{sub x} system: A detailed structural and theoretical investigation provided the understanding of the role of a third element on stabilizing the structure and controlling the transformation of cubic NaZn{sub 13}-type structures to the tetragonal derivative, as well as the relationship between the structures and properties. (2) Synthesis of new ternary rare-earth iron silicides RE{sub 2-x}Fe{sub 4}Si{sub 14-y} and proposed superstructure: This compound offers complex structural challenges such as fractional occupancies and their ordering in superstructure. (3) Electronic structure calculation of FeSi{sub 2}: This shows that the metal-semiconductor phase transition depends on the structure. The mechanism of band gap opening is described in terms of bonding and structural distortion. This result shows that the electronic structure calculations are an essential tool for understanding the relationship between structure and chemical bonding in these compounds. (4) Synthesis of new ternary rare-earth Zinc aluminides Tb{sub 3}Zn{sub 3.6}Al{sub 7.4}: Partially ordered structure of Tb{sub 3}Zn{sub 3.6}Al{sub 7.4} compound provides new insights into the formation, composition and structure of rare-earth transition-metal intermetallics. Electronic structure calculations attribute the observed composition to optimizing metal-metal bonding in the electronegative (Zn, Al) framework, while the specific ordering is strongly influenced by specific orbital interactions. (5) Synthesis of new structure type of Zn{sub 39}(Cr{sub x}Al{sub 1-x}){sub 81}: These layered structures are similar to icosahedral Mn-Al quasicrystalline compounds. Therefore, this compound may provide new insights into the formation, composition and structure of quasicrystalline materials.

  12. Some reflections on relationships between structure, properties, and performance of engineering materials

    International Nuclear Information System (INIS)

    The main object of materials science and technology is relationships between structure and properties. The practical use of engineering materials also involves consideration of things other than current theories for such relationships. Uncertainties of various kinds prompt reflections on the validity and applications of common practice based on experience. Among other things, this is true for decisions relating to reliability and safety. Hence, fundamental issues like determinism vs. probabilistics may become interesting to anyone who wants to deal efficiently with problems related to the use and performance of engineering materials

  13. Quantitative structure-property relationship modeling of Grtzel solar cell dyes.

    Science.gov (United States)

    Venkatraman, Vishwesh; strand, Per-Olof; Alsberg, Bjrn Kre

    2014-01-30

    With fossil fuel reserves on the decline, there is increasing focus on the design and development of low-cost organic photovoltaic devices, in particular, dye-sensitized solar cells (DSSCs). The power conversion efficiency (PCE) of a DSSC is heavily influenced by the chemical structure of the dye. However, as far as we know, no predictive quantitative structure-property relationship models for DSSCs with PCE as one of the response variables have been reported. Thus, we report for the first time the successful application of comparative molecular field analysis (CoMFA) and vibrational frequency-based eigenvalue (EVA) descriptors to model molecular structure-photovoltaic performance relationships for a set of 40 coumarin derivatives. The results show that the models obtained provide statistically robust predictions of important photovoltaic parameters such as PCE, the open-circuit voltage (V(OC)), short-circuit current (J(SC)) and the peak absorption wavelength ?(max). Some of our findings based on the analysis of the models are in accordance with those reported in the literature. These structure-property relationships can be applied to the rational structural design and evaluation of new photovoltaic materials. PMID:24222335

  14. The Relationship of Physical Property Indicators and Clay Soil Structural Strength of Tomsk Oblast Territory

    Science.gov (United States)

    Kramarenko, V. V.; Nikitenkov, A. N.; Molokov, V. Y.; Matveenko, I. A.; Shramok, A. V.

    2015-11-01

    The article deals with the characteristic of initial condition in fine-grained soils - its structural strength - pstr. Estimation and measurement of this factor at soil testing are of primary importance for defining its physical and mechanical properties as well as for subsequent calculation of foundation settlements that is insufficiently covered in Code of practice, national standard and inefficiently applicable in practice of engineering geological investigations. The article reveals the relationship between soil physical property, its occurrence depth, which will make possible to forecast pstr over the given territory.

  15. First-Principles Study of Structure Property Relationships of Monolayer (Hydroxy)Oxide-Metal Bifunctional Electrocatalysts

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Kubal, Joseph; Greeley, Jeffrey Philip

    important changes in the calculated barriers of key elementary reaction steps, including water activation and dissociation, as compared to traditional monofunctional Pt surfaces. The successful identification of the structures of thin metal films and three-phase boundary catalysts is not only an important...... step towards accurate identification and prediction of a variety of oxide/electrode interfacial structure-properties relationships, but also provides the foundation for rational design and control of ‘targeted active phases’ at catalytic interfaces. The successful design of bifunctional...

  16. Hybrid Mixed Media Nonwovens: An Investigation of Structure-Property Relationships

    Science.gov (United States)

    Hollowell, Kendall Birckhead

    There have been myriad studies on utilizing bicomponent splittables produced through spunbond/spunlace processes. These production methods have proven to yield microfibers which increase the surface area of the nonwoven structures. There has been recent focus on studying the microfibers within these nonwoven structures as well as using a multiplicity of deniers of fibers within the nonwoven. There have also been studies on producing nonwovens with fibers of differing cross-sectional shapes and diameters. The purpose of this study is to examine the properties of a nonwoven structure, marrying the concepts of multi-denier fibers with multi-shaped fibers in two configurations: three-layer and alternating. The basis for this study will be US Patent 6,964,931 B2 "Method of making Continuous Filament Web with Statistical Filament Distribution" as well as US Patent 7,981,336 B2 "Process of Making Mixed Fibers and Nonwoven Fabrics". This study addresses the melt-spinning and hydroentanglement of nonwoven webs made from bicomponent fibers in three-layer and alternating configurations. The bicomponent cross-sections that will be used include 16-segmented pie and 7-islands-in-the-sea. In this study the establishment of the utility of mixed media nonwovens will take place through property and structure analysis in order to determine the inherent properties of the mixed media structures as well as the structure-property relationships of the nonwoven fabric. Property and structure analysis will also take place on mixed media structures containing poly(lactic acid) as a sacrificial component in the bicomponent fiber after optimizing the removal conditions of the poly(lactic acid) in a sodium hydroxide (NaOH) bath.

  17. Processing-structure-property relationships in ultrafine grain and nanocrystalline materials

    International Nuclear Information System (INIS)

    This paper will review selected aspects of the processing-structure-property relationships in ultrafine grained (ufg- grain sizes 100 to 500 nm) and nanocrystalline (nc- grain sizes < 100 nm) materials. Of the various processing methods to obtain fine grain size materials, the two that have provided bulk artifactfree samples are electrodeposition and severe plastic deformation. The processing methods and important variables will be described for these techniques. Since the stability of the nanocrystalline microstructure is important for both processing (e.g. consolidation of powders) and elevated temperature mechanical property studies, the stability of nanocrystalline grain sizes as influenced by solute additions will be discussed. While hardness and strength usually increase with decreasing grain size, ductility is typically poor. There are now, however, a number of examples of nanocrystalline materials which combine high strength with good ductility. An example from the author's laboratory on nanocrystalline Cu with optimized mechanical properties will be presented.

  18. Structure-property relationships of electron-beam-irradiated monomeric and polymeric systems

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ha Chul.

    1989-01-01

    Structure-property relationships were investigated for electron beam (EB) irradiated monomeric and polymeric systems. The objectives were to study the feasibility of preparing systems of potential application, and to characterize these systems in terms of structure-property behavior. In this thesis, the basic theories on radiation chemistry were first reviewed. Next, five different studies on the application of EB radiation were discussed. In the first study on the surface modification of the methacyclic acid derivative of the glycidyl ether of bis-phenol A(bis-GMA) substrates, considerable changes in wetting characteristics were observed using functionalized poly(dimethyl siloxane) (PDMS) oligomers as surface modifiers. The second subject was utilized to cross-linked caprolactone-allyl glycidyl ether(CL-AGE) copolymers. EB radiation was utilized to crosslink these materials at various temperatures both above and below the crystalline melting point. In the third study, models of time-temperature-energy(TTE) diagrams in an idealized EB radiation curing system were developed to help provide a conceptual understanding of the TTE relationship. The fourth study focused on the effects of EB irradiation on the mechanical and thermal properties of poly(phenylene sulfide). In the fifth study, two systems(symmetric and asymmetric) based on the controlled distribution of bis-GMA within a crosslinked nitrile rubber(NBR) network were prepared utilizing EB irradiation.

  19. Structure-property relationships of electron-beam-irradiated monomeric and polymeric systems

    International Nuclear Information System (INIS)

    Structure-property relationships were investigated for electron beam (EB) irradiated monomeric and polymeric systems. The objectives were to study the feasibility of preparing systems of potential application, and to characterize these systems in terms of structure-property behavior. In this thesis, the basic theories on radiation chemistry were first reviewed. Next, five different studies on the application of EB radiation were discussed. In the first study on the surface modification of the methacyclic acid derivative of the glycidyl ether of bis-phenol A(bis-GMA) substrates, considerable changes in wetting characteristics were observed using functionalized poly(dimethyl siloxane) (PDMS) oligomers as surface modifiers. The second subject was utilized to cross-linked caprolactone-allyl glycidyl ether(CL-AGE) copolymers. EB radiation was utilized to crosslink these materials at various temperatures both above and below the crystalline melting point. In the third study, models of time-temperature-energy(TTE) diagrams in an idealized EB radiation curing system were developed to help provide a conceptual understanding of the TTE relationship. The fourth study focused on the effects of EB irradiation on the mechanical and thermal properties of poly(phenylene sulfide). In the fifth study, two systems(symmetric and asymmetric) based on the controlled distribution of bis-GMA within a crosslinked nitrile rubber(NBR) network were prepared utilizing EB irradiation

  20. Structure-properties relationships of polyhedral oligomeric silsesquioxane (POSS filled PS nanocomposites

    Directory of Open Access Journals (Sweden)

    J. J. Schwab

    2012-07-01

    Full Text Available The polyhedral oligomeric silsesquioxane (POSS additivated polystyrene (PS based nanocomposites were prepared by melt processing and the structure-properties relationships of the POSS-PS systems were compared to those of the neat PS. In order to investigate the effect of these structural parameters on the final properties of the polymer nanocomposites, five different kinds of POSS samples were used, in particular, POSS with different inorganic cage and with different organic pendent groups. The rheological investigation suggests clearly that the POSS acts as a plasticizer and that the processability of the PS was positively modified. The affinity between the POSS samples and the PS matrix was estimated by the calculated theoretical solubility parameters, considering the Hoy’s method and by morphology analysis. Minor difference between the solubility parameter of POSS and the matrix means better compatibility and no aggregation tendency. Furthermore, the POSS loading leads to a decrease of the rigidity, of the glass transition temperature and of the damping factor of the nanocomposite systems. The loading of different POSS molecules with open cage leads to a more pronounced effect on all the investigated properties that the loading of the POSS molecules with closed cage. Moreover, the melt properties are significantly influenced by the type of inorganic framework, by the type of the pendent organic groups and by the interaction between the POSS organic groups and the host matrix, while, the solid state properties appears to be influenced more by the kind of cage.

  1. Synthesis and Quantitative Structure-Property Relationships of Side Chain-Modified Hyodeoxycholic Acid Derivatives

    Directory of Open Access Journals (Sweden)

    Antimo Gioiello

    2013-08-01

    Full Text Available Bile acids have emerged as versatile signalling compounds of a complex network of nuclear and membrane receptors regulating various endocrine and paracrine functions. The elucidation of the interconnection between the biological pathways under the bile acid control and manifestations of hepatic and metabolic diseases have extended the scope of this class of steroids for in vivo investigations. In this framework, the design and synthesis of novel biliary derivatives able to modulate a specific receptor requires a deep understanding of both structure-activity and structure-property relationships of bile acids. In this paper, we report the preparation and the critical micellization concentration evaluation of a series of hyodeoxycholic acid derivatives characterized by a diverse side chain length and by the presence of a methyl group at the alpha position with respect to the terminal carboxylic acid moiety. The data collected are instrumental to extend on a quantitative basis, the knowledge of the current structure-property relationships of bile acids and will be fruitful, in combination with models of receptor activity, to design and prioritize the synthesis of novel pharmacokinetically suitable ligands useful in the validation of bile acid-responsive receptors as therapeutic targets.

  2. Development of quantitative structure property relationships for predicting the melting point of energetic materials.

    Science.gov (United States)

    Morrill, Jason A; Byrd, Edward F C

    2015-11-01

    The accurate prediction of the melting temperature of organic compounds is a significant problem that has eluded researchers for many years. The most common approach used to develop predictive models entails the derivation of quantitative structure-property relationships (QSPRs), which are multivariate linear relationships between calculated quantities that are descriptors of molecular or electronic features and a property of interest. In this report the derivation of QSPRs to predict melting temperatures of energetic materials based on descriptors calculated using the AM1 semiempirical quantum mechanical method are described. In total, the melting points and experimental crystal structures of 148 energetic materials were analyzed. Principal components analysis was performed in order to assess the relative importance and roles of the descriptors in our QSPR models. Also described are the results of k means cluster analysis, performed in order to identify natural groupings within our study set of structures. The QSPR models resulting from these analyses gave training set R(2) values of 0.6085 (RMSE=±15.7°C) and 0.7468 (RMSE=±13.2°C). The test sets for these clusters had R(2) values of 0.9428 (RMSE=±7.0°C) and 0.8974 (RMSE=±8.8°C), respectively. These models are among the best melting point QSPRs yet published for energetic materials. PMID:26473455

  3. Composition-structure-property relationships of commercial polyurethane foams for mattresses

    Science.gov (United States)

    Scarfato, P.; Di Maio, L.; D'Arienzo, L.; Rinaldi, S.; Incarnato, L.

    2015-12-01

    Three commercial flexible polyurethane foams used for mattress have been submitted to chemical-physical analyses, water vapor permeability and compression mechanical tests, in order to understand the relationships among their composition, structure, and some functional properties of interest for bedding applications. The results demonstrated that all the three foams have open cell morphology and similar cell structure, with average cell diameters ranging from 430 to 510 micron and wide cell size distribution. As a consequence, they also show comparable water vapor transport behavior. On the contrary, their mechanical response, in terms of hysteresis loss, surface firmness and resistance to bottoming out, was found strongly dependent on their chemical structure and molecular mobility, as inferred from infrared spectroscopy analysis.

  4. Structure-property relationship and structural study of polyurethane-urea elastomers

    International Nuclear Information System (INIS)

    The effect of structural chemistry of different soft segments on various structural properties of polyurethane-urea (PUU) elastomers was evaluated in this study. A series of PUU elastomers were prepared by the reaction of 4,4-diisocyanato dicylohexylmethane (H12MDI) with polycaprolactone (PCL), Polytetramethylene glycol (PTMG), Polyethylene glycol (PEG), Polybutylene adipate (PBA) and amine chain extender 4,4-methylenebis(2,6-diethylaniline) (MBDEA). Fourier transform infrared (FTIR) spectroscopy was used to study the synthesis of final PUU elastomers. Thermal behaviour of PUU elastomers was investigated by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) analysis. The surface properties and hardness of elastomers were characterized by measuring contact angle and hardness in shore A scale. The results showed highest thermal stability and hydrophobicity of PUPCL i.e., Polycaprolactone polyol based PUU elastomer. The proposed synthesis of PUU elastomers was confirmed by the appearance of NH peak at 3305-3315 cm-1 and disappearance of NCO peak at 2270 cm-1 in FTIR spectra. (author)

  5. Relationships among the structural topology, bond strength, and mechanical properties of single-walled aluminosilicate nanotubes

    Science.gov (United States)

    Liou, Kai-Hsin; Tsou, Nien-Ti; Kang, Dun-Yen

    2015-10-01

    Carbon nanotubes (CNTs) are regarded as small but strong due to their nanoscale microstructure and high mechanical strength (Young's modulus exceeds 1000 GPa). A longstanding question has been whether there exist other nanotube materials with mechanical properties as good as those of CNTs. In this study, we investigated the mechanical properties of single-walled aluminosilicate nanotubes (AlSiNTs) using a multiscale computational method and then conducted a comparison with single-walled carbon nanotubes (SWCNTs). By comparing the potential energy estimated from molecular and macroscopic material mechanics, we were able to model the chemical bonds as beam elements for the nanoscale continuum modeling. This method allowed for simulated mechanical tests (tensile, bending, and torsion) with minimum computational resources for deducing their Young's modulus and shear modulus. The proposed approach also enabled the creation of hypothetical nanotubes to elucidate the relative contributions of bond strength and nanotube structural topology to overall nanotube mechanical strength. Our results indicated that it is the structural topology rather than bond strength that dominates the mechanical properties of the nanotubes. Finally, we investigated the relationship between the structural topology and the mechanical properties by analyzing the von Mises stress distribution in the nanotubes. The proposed methodology proved effective in rationalizing differences in the mechanical properties of AlSiNTs and SWCNTs. Furthermore, this approach could be applied to the exploration of new high-strength nanotube materials.Carbon nanotubes (CNTs) are regarded as small but strong due to their nanoscale microstructure and high mechanical strength (Young's modulus exceeds 1000 GPa). A longstanding question has been whether there exist other nanotube materials with mechanical properties as good as those of CNTs. In this study, we investigated the mechanical properties of single-walled aluminosilicate nanotubes (AlSiNTs) using a multiscale computational method and then conducted a comparison with single-walled carbon nanotubes (SWCNTs). By comparing the potential energy estimated from molecular and macroscopic material mechanics, we were able to model the chemical bonds as beam elements for the nanoscale continuum modeling. This method allowed for simulated mechanical tests (tensile, bending, and torsion) with minimum computational resources for deducing their Young's modulus and shear modulus. The proposed approach also enabled the creation of hypothetical nanotubes to elucidate the relative contributions of bond strength and nanotube structural topology to overall nanotube mechanical strength. Our results indicated that it is the structural topology rather than bond strength that dominates the mechanical properties of the nanotubes. Finally, we investigated the relationship between the structural topology and the mechanical properties by analyzing the von Mises stress distribution in the nanotubes. The proposed methodology proved effective in rationalizing differences in the mechanical properties of AlSiNTs and SWCNTs. Furthermore, this approach could be applied to the exploration of new high-strength nanotube materials. Electronic supplementary information (ESI) available: The convergence test used in DFT calculation and the validation of the assumption of negligible Poisson effects can be found in the ESI, along with illustrations of total strain energy and the reaction force response of carbon-carbon, Al-O, and Si-O beam elements, von Mises stress and ? distributions of AlSiNT14 and 16, potential energy types, and boundary conditions in the simulations. The mol files of AlSiNT models with various diameters are also appended. See DOI: 10.1039/c5nr03365a

  6. A study of structure-property relationships in layered copper oxides

    International Nuclear Information System (INIS)

    In order to better understand the interplay between crystal structure and superconductivity in layered cuprate superconductors, a study of structure-property relationships in a number of layered cuprate materials has been undertaken. These studies are concerned, principally, with the investigation of such structure-property relationships in mercury-based cuprate superconductors. The crystal structure of HgBa2CuO4+δ has been re-examined, on the basis of a conjoint powder X-ray and neutron diffraction study, as described in Chapter Three. This study has determined that, in this material, subtle atomic displacements occur in the neighbourhood of interstitial oxygen atoms. The synthesis, structure and superconducting properties of phases in the (Hg1-xRex)Sr2(Nd1-yCay)Cu2O6+δ system is described in Chapter Four. The superconducting properties of this system may be controlled by judicious manipulation of the chemical stoichiometry. Samples of this system, prepared at room pressure, do not show the enhanced irreversibility field characteristics previously reported for similar materials prepared under high pressure. This difference in behaviour is rationalised in terms of (dis)order of the Hg and Re ions in the (Hg,Re)Oδ plane of this material. The compressibilities of several layered cuprate materials have been determined using high pressure X-ray diffraction methods, as described in Chapter Five. This investigation demonstrates that several intimate structure-compressibility relationships exist in these materials. Chapter Six continues the theme of high pressure crystallography, and examines, in detail, the crystal structure of HgBa2CuO4+δ using high pressure neutron diffraction methods. This study indicates that the pressure induced increase in Tc observed in HgBa2CuO4+δ, may be related to pressure induced relief of structural strain at the interface between the rock-salt and perovskite type layers of this material. Chapter Seven examines the crystal structure of Hg0.8Cr0.2Ba2CuO4+δ under ambient and applied pressure. This study shows that significant distortions arise in the crystal structure of HgBa2CuO4+δ when linear HgO2 units are substituted by tetrahedral CrO4 units. Finally, Chapter Eight describes a simple method for the fabrication of strontium-based mercurocuprate thin films, by pulsed laser ablation. This 'proof of concept' study demonstrates that superconducting, c-axis oriented, thin films of such materials may be fabricated by pulsed laser deposition of a mercury free precursor film, followed by ex-situ annealing of such thin films in the presence of a sacrifical mercury source. (author)

  7. Structure-property relationship of quinuclidinium surfactants-Towards multifunctional biologically active molecules.

    Science.gov (United States)

    Sko?ibui?, Mirjana; Odak, Renata; tefani?, Zoran; Krii?, Ivana; Krito, Lucija; Jovi?, Ozren; Hrenar, Tomica; Primoi?, Ines; Jurain, Darija

    2016-04-01

    Motivated by diverse biological and pharmacological activity of quinuclidine and oxime compounds we have synthesized and characterized novel class of surfactants, 3-hydroxyimino quinuclidinium bromides with different alkyl chains lengths (CnQNOH; n=12, 14 and 16). The incorporation of non conventional hydroxyimino quinuclidinium headgroup and variation in alkyl chain length affects hydrophilic-hydrophobic balance of surfactant molecule and thereby physicochemical properties important for its application. Therefore, newly synthesized surfactants were characterized by the combination of different experimental techniques: X-ray analysis, potentiometry, electrical conductivity, surface tension and dynamic light scattering measurements, as well as antimicrobial susceptibility tests. Comprehensive investigation of CnQNOH surfactants enabled insight into structure-property relationship i.e., way in which the arrangement of surfactant molecules in the crystal phase correlates with their solution behavior and biologically activity. The synthesized CnQNOH surfactants exhibited high adsorption efficiency and relatively low critical micelle concentrations. In addition, all investigated compounds showed very potent and promising activity against Gram-positive and clinically relevant Gram-negative bacterial strains compared to conventional antimicrobial agents: tetracycline and gentamicin. The overall results indicate that bicyclic headgroup with oxime moiety, which affects both hydrophilicity and hydrophobicity of CnQNOH molecule in addition to enabling hydrogen bonding, has dominant effect on crystal packing and physicochemical properties. The unique structural features of cationic surfactants with hydroxyimino quinuclidine headgroup along with diverse biological activity have made them promising structures in novel drug discovery. Obtained fundamental understanding how combination of different functionalities in a single surfactant molecule affects its physicochemical properties represents a good starting point for further biological research. PMID:26651596

  8. Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications

    International Nuclear Information System (INIS)

    Three (3D) and two dimensional (2D) quantitative structure-property relationships (QSPR) were established to model of the complexation formation of bifunctional coupling agents with 64Cu(II) and 67/68Ga(III) radiometal ions. The best model for 3D-QSPR has been obtained with R2 > 0.93 and Q2 > 0.75. Some simple 2D-QSAR models, able to correlate and predict the formation constants are developed. The final models satisfied a set of rigorous validation criteria and performed well in the prediction of an external test set. The information obtained could be very useful to design the most efficient ligands and find new matching chelators to radiometals for radiopharmaceuticals applications. (author)

  9. Structure-property relationships in novel hybrid nano structured organic/organic and organic/inorganic materials

    International Nuclear Information System (INIS)

    The relationships between composition, structure/morphology and dynamic properties of novel, hybrid, nano structured organic/organic and organic/inorganic materials were investigated, over the last three years, by a variety of experimental techniques, including differential scanning calorimetry (DSC), laser-interferometric creep rate spectroscopy (CRS), broadband dielectric relaxation spectroscopy (DRS), thermally stimulate depolarization currents (TSDC) techniques, and thermogravimetry (TGA). The systems investigated include poly(imide)/silica (PI/SiO2) nano composites, prepared by sol-gel techniques, poly(imide-ethylene adipate) (PI/PEA) hybrid networks and PIr/PIf blends (molecular composites) of rod-like and flexible PI chains. In this paper, special attention has been paid to the presentation and analysis of the DRS and TSDC data, in particular for the local secondary γ relaxation. The results are discussed in terms of constrains induced by chain anchoring o rigid structural components. (author)

  10. Elucidation of structure-to-property relationships of piezoresistive polymer-carbon nanotube nanocomposites

    Science.gov (United States)

    Fang, Weiqing; Leung, Siu N.

    2015-07-01

    Polymeric nanocomposites (PNC) filled with carbon nanotubes (CNTs) possess superior multifunctionality, including electrical, thermal, and mechanical properties, making them an emerging family of advanced and multifunctional materials. In recent years, flexible polymer/CNT nanocomposites are increasingly being considered as promising alternatives to conventional smart materials. Their piezoresistive behaviours have led to many potential applications in strain sensing. Despite extensive experimental and theoretical research, the underlying mechanisms for polymer/CNT nanocomposites' piezoresistive behaviours have yet been elucidated. This paper reports comprehensive investigations on the mechanisms and the structure-to-property relationships of these piezoresistive nanocomposites. Quantitative analyses revealed that piezoresistivity of polymer/CNT nanocomposites is predominantly governed by the three mechanisms related to the strain-induced morphological evolution of the CNT network embedded in the polymer matrix. Furthermore, both CNT content and CNT alignment are key structural parameters that affect the contribution of different mechanisms on PNCs' piezoresistivity and the sensitivity of flexible PNCs as strain sensors. For PNC filled with high content of randomly dispersed CNTs, the piezoresistivity was predominantly caused by the breakage of a complex conductive network into two or more simpler conductive paths. For PNC filled with low content of highly aligned CNTs, the piezoresistivity was mainly contributed by the complete disruption of originally interconnected CNTs in electrically conductive pathways.

  11. Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

    OpenAIRE

    Malika Mellaoui; Salah Belaidi

    2011-01-01

    The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives.

  12. Localized surface plasmon resonance induced structure-property relationships of metal nanostructures

    Science.gov (United States)

    Vilayurganapathy, Subramanian

    The confluence of nanotechnology and plasmonics has led to new and interesting phenomena. The industrial need for fast, efficient and miniature devices which constantly push the boundaries on device performance tap into the happy marriage between these diverse fields. Designing devices for real life application that give superior performance when compared with existing ones are enabled by a better understanding of their structure-property relationships. Among all the design constraints, without doubt, the shape and size of the nanostructure along with the dielectric medium surrounding it has the maximum influence on the response and thereby the performance of the device. Hence a careful study of the above mentioned parameters is of utmost importance in designing efficient devices. In this dissertation, we synthesize and study the optical properties of nanostructures of different shapes and size. In particular, we estimated the plasmonic near field enhancement via surface-enhanced Raman scattering (SERS) and 2-photon Photoemission electron microscopy (2P-PEEM). We synthesized the nanostructures using four different techniques. One synthesis technique, the thermal growth method was employed to grow interesting Ag and Au nanostructures on Si. The absence of toxic chemicals during nanostructure synthesis via the thermal growth technique opens up myriad possibilities for applications in the fields of biomedical science, bioengineering, drug delivery among others along with the huge advantage of being environment friendly. The other three synthesis techniques (ion implantation, Electrodeposition and FIB lithography) were chosen with the specific goal of designing novel plasmonic metal, metal hybrid nanostructures as photocathode materials in next generation light sources. The synthesis techniques for these novel nanostructures were dictated by the requirement of high quantum efficiency, robustness under constant irradiation and coherent unidirectional electron emission. Two designs, (i) partially exposed metal nanostructures in an oxide matrix (ii) metal nanorod arrays, couple with incoming light at particular wavelengths which leads to plasmonic near field enhancement from the nanostructures. This plasmonic response is expected to lead to enhanced photoemission and thereby enhanced quantum efficiency. Moreover, the plasmonic enhancement and the shape of the nanostructure enable coherent unidirectional electron emission. Such an in depth study of the structure-property relationship, particularly the near field enhancement of novel metal, metal-metal oxide nanostructures will lead to applications as photocathode materials in next generation light sources.

  13. Understanding quantitative structure-property relationships uncertainty in environmental fate modeling.

    Science.gov (United States)

    Sarfraz Iqbal, M; Golsteijn, Laura; berg, Tomas; Sahlin, Ullrika; Papa, Ester; Kovarich, Simona; Huijbregts, Mark A J

    2013-04-01

    In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structure-property relationships (QSPRs). Such predictions are often given as point estimates; however, little is known about the extent to which uncertainties associated with QSPR predictions contribute to uncertainty in fate assessments. In the present study, QSPR-induced uncertainty in overall persistence (POV ) and long-range transport potential (LRTP) was studied by integrating QSPRs into probabilistic assessments of five polybrominated diphenyl ethers (PBDEs), using the multimedia fate model Simplebox. The uncertainty analysis considered QSPR predictions of the fate input parameters' melting point, water solubility, vapor pressure, organic carbon-water partition coefficient, hydroxyl radical degradation, biodegradation, and photolytic degradation. Uncertainty in POV and LRTP was dominated by the uncertainty in direct photolysis and the biodegradation half-life in water. However, the QSPRs developed specifically for PBDEs had a relatively low contribution to uncertainty. These findings suggest that the reliability of the ranking of PBDEs on the basis of POV and LRTP can be substantially improved by developing better QSPRs to estimate degradation properties. The present study demonstrates the use of uncertainty and sensitivity analyses in nontesting strategies and highlights the need for guidance when compounds fall outside the applicability domain of a QSPR. PMID:23436749

  14. Probing structure-property relationships in perpendicularly magnetized Fe/Cu(001) using MXLD and XPD

    Energy Technology Data Exchange (ETDEWEB)

    Cummins, T.R.; Waddill, G.D. [Univ. of Missouri, Rolla, MO (United States); Goodman, K.W. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Magnetic X-ray Linear Dichroism (MXLD) in Photoelectron Spectroscopy and X-Ray Photoelectron Diffraction (XPD) of the Fe 3p core level have been used to probe the magnetic structure-property relationships of perpendicularly magnetized Fe/Cu(001), in an element-specific fashion. A strong MEXLD effect was observed in the high resolution photoelectron spectroscopy of the Fe 3p at {open_quotes}normal{close_quotes} emission and was used to follow the loss of perpendicular ferromagnetic ordering as the temperature was raised toward room temperature. In parallel with this, {open_quotes}Forward Focussing{close_quotes} in XPD was used as a direct measure of geometric structure in the overlayer. These results and the implications of their correlation will be discussed. Additionally, an investigation of the effect of Mn doping of the Fe/Cu(001) will be described. These measurements were performed at the Spectromicroscopy Facility (Beamline 7.0.1) of the Advanced Light Source.

  15. Processing-Structure-Property Relationships in Laser-Annealed PbSe Nanocrystal Thin Films.

    Science.gov (United States)

    Treml, Benjamin E; Robbins, Andrew B; Whitham, Kevin; Smilgies, Detlef-M; Thompson, Michael O; Hanrath, Tobias

    2015-01-01

    As nanocrystal (NC) synthesis techniques and device architectures advance, it becomes increasingly apparent that new ways of connecting NCs with each other and their external environment are required to realize their considerable potential. Enhancing inter-NC coupling by thermal annealing has been a long-standing challenge. Conventional thermal annealing approaches are limited by the challenge of annealing the NC at sufficiently high temperatures to remove surface-bound ligands while at the same time limiting the thermal budget to prevent large-scale aggregation. Here we investigate nonequilibrium laser annealing of NC thin films that enables separation of the kinetic and thermodynamic aspects of nanocrystal fusion. We show that laser annealing of NC assemblies on nano- to microsecond time scales can transform initially isolated NCs in a thin film into an interconnected structure in which proximate dots "just touch". We investigate both pulsed laser annealing and laser spike annealing and show that both annealing methods can produce "confined-but-connected" nanocrystal films. We develop a thermal transport model to rationalize the differences in resulting film morphologies. Finally we show that the insights gained from study of nanocrystal mono- and bilayers can be extended to three-dimensional NC films. The basic processing-structure-property relationships established in this work provide guidance to future advances in creating functional thin films in which constituent NCs can purposefully interact. PMID:25787088

  16. Predicting adsorption of aromatic compounds by carbon nanotubes based on quantitative structure property relationship principles

    Science.gov (United States)

    Rahimi-Nasrabadi, Mehdi; Akhoondi, Reza; Pourmortazavi, Seied Mahdi; Ahmadi, Farhad

    2015-11-01

    Quantitative structure property relationship (QSPR) models were developed to predict the adsorption of aromatic compounds by carbon nanotubes (CNTs). Five descriptors chosen by combining self-organizing map and stepwise multiple linear regression (MLR) techniques were used to connect the structure of the studied chemicals with their adsorption descriptor (K∞) using linear and nonlinear modeling techniques. Correlation coefficient (R2) of 0.99 and root-mean square error (RMSE) of 0.29 for multilayered perceptron neural network (MLP-NN) model are signs of the superiority of the developed nonlinear model over MLR model with R2 of 0.93 and RMSE of 0.36. The results of cross-validation test showed the reliability of MLP-NN to predict the K∞ values for the aromatic contaminants. Molar volume and hydrogen bond accepting ability were found to be the factors much influencing the adsorption of the compounds. The developed QSPR, as a neural network based model, could be used to predict the adsorption of organic compounds by CNTs.

  17. Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study

    Science.gov (United States)

    Šoškić, Milan; Porobić, Ivana

    2016-01-01

    Retention factors for 31 indole derivatives, most of them with auxin activity, were determined by high-performance liquid chromatography, using bonded β-cyclodextrin as a stationary phase. A three-parameter QSPR (quantitative structure-property relationship) model, based on physico-chemical and structural descriptors was derived, which accounted for about 98% variations in the retention factors. The model suggests that the indole nucleus occupies the relatively apolar cavity of β-cyclodextrin while the carboxyl group of the indole -3-carboxylic acids makes hydrogen bonds with the hydroxyl groups of β-cyclodextrin. The length and flexibility of the side chain containing carboxyl group strongly affect the binding of these compounds to β-cyclodextrin. Non-acidic derivatives, unlike the indole-3-carboxylic acids, are poorly retained on the column. A reasonably well correlation was found between the retention factors of the indole-3-acetic acids and their relative binding affinities for human serum albumin, a carrier protein in the blood plasma. A less satisfactory correlation was obtained when the retention factors of the indole derivatives were compared with their affinities for auxin-binding protein 1, a plant auxin receptor. PMID:27124734

  18. Teaching Structure-Property Relationships: Investigating Molecular Structure and Boiling Point

    Science.gov (United States)

    Murphy, Peter M.

    2007-01-01

    A concise, well-organized table of the boiling points of 392 organic compounds has facilitated inquiry-based instruction in multiple scientific principles. Many individual or group learning activities can be derived from the tabulated data of molecular structure and boiling point based on the instructor's education objectives and the students'…

  19. Structure-Composition-Property Relationships in Polymeric Amorphous Calcium Phosphate-Based Dental Composites

    Directory of Open Access Journals (Sweden)

    Drago Skrtic

    2009-11-01

    Full Text Available Our studies of amorphous calcium phosphate (ACP-based materials over the last decade have yielded bioactive polymeric composites capable of protecting teeth from demineralization or even regenerating lost tooth mineral. The anti-cariogenic/remineralizing potential of these ACP composites originates from their propensity, when exposed to the oral environment, to release in a sustained manner sufficient levels of mineral-forming calcium and phosphate ions to promote formation of stable apatitic tooth mineral. However, the less than optimal ACP filler/resin matrix cohesion, excessive polymerization shrinkage and water sorption of these experimental materials can adversely affect their physicochemical and mechanical properties, and, ultimately, limit their lifespan. This study demonstrates the effects of chemical structure and composition of the methacrylate monomers used to form the matrix phase of composites on degree of vinyl conversion (DVC and water sorption of both copolymers and composites and the release of mineral ions from the composites. Modification of ACP surface via introducing cations and/or polymers ab initio during filler synthesis failed to yield mechanically improved composites. However, moderate improvement in composite’s mechanical stability without compromising its remineralization potential was achieved by silanization and/or milling of ACP filler. Using ethoxylated bisphenol A dimethacrylate or urethane dimethacrylate as base monomers and adding moderate amounts of hydrophilic 2-hydroxyethyl methacrylate or its isomer ethyl-α-hydroxymethacrylate appears to be a promising route to maximize the remineralizing ability of the filler while maintaining high DVC. Exploration of the structure/composition/property relationships of ACP fillers and polymer matrices is complex but essential for achieving a better understanding of the fundamental mechanisms that govern dissolution/re-precipitation of bioactive ACP fillers, and, ultimately, the suitability of the composites for clinical evaluation.

  20. Structure-Property Relationships in Atomic-Scale Junctions: Histograms and Beyond.

    Science.gov (United States)

    Hybertsen, Mark S; Venkataraman, Latha

    2016-03-15

    Over the past 10 years, there has been tremendous progress in the measurement, modeling and understanding of structure-function relationships in single molecule junctions. Numerous research groups have addressed significant scientific questions, directed both to conductance phenomena at the single molecule level and to the fundamental chemistry that controls junction functionality. Many different functionalities have been demonstrated, including single-molecule diodes, optically and mechanically activated switches, and, significantly, physical phenomena with no classical analogues, such as those based on quantum interference effects. Experimental techniques for reliable and reproducible single molecule junction formation and characterization have led to this progress. In particular, the scanning tunneling microscope based break-junction (STM-BJ) technique has enabled rapid, sequential measurement of large numbers of nanoscale junctions allowing a statistical analysis to readily distinguish reproducible characteristics. Harnessing fundamental link chemistry has provided the necessary chemical control over junction formation, enabling measurements that revealed clear relationships between molecular structure and conductance characteristics. Such link groups (amines, methylsuflides, pyridines, etc.) maintain a stable lone pair configuration that selectively bonds to specific, undercoordinated transition metal atoms available following rupture of a metal point contact in the STM-BJ experiments. This basic chemical principle rationalizes the observation of highly reproducible conductance signatures. Subsequently, the method has been extended to probe a variety of physical phenomena ranging from basic I-V characteristics to more complex properties such as thermopower and electrochemical response. By adapting the technique to a conducting cantilever atomic force microscope (AFM-BJ), simultaneous measurement of the mechanical characteristics of nanoscale junctions as they are pulled apart has given complementary information such as the stiffness and rupture force of the molecule-metal link bond. Overall, while the BJ technique does not produce a single molecule circuit for practical applications, it has proved remarkably versatile for fundamental studies. Measured data and analysis have been combined with atomic-scale theory and calculations, typically performed for representative junction structures, to provide fundamental physical understanding of structure-function relationships. This Account integrates across an extensive series of our specific nanoscale junction studies which were carried out with the STM- and AFM-BJ techniques and supported by theoretical analysis and density functional theory based calculations, with emphasis on the physical characteristics of the measurement process and the rich data sets that emerge. Several examples illustrate the impact of measured trends based on the most probable values for key characteristics (obtained from ensembles of order 1000-10 000 individual junctions) to build a solid picture of conductance phenomena as well as attributes of the link bond chemistry. The key forward-looking question posed here is the extent to which the full data sets represented by the individual trajectories can be analyzed to address structure-function questions at the level of individual junctions. Initial progress toward physical modeling of conductance of individual junctions indicates trends consistent with physical junction structures. Analysis of junction mechanics reveals a scaling procedure that collapses existing data onto a universal force-extension curve. This research directed to understanding the distribution of structures and physical characteristics addresses fundamental questions concerning the interplay between chemical control and stochastically driven diversity. PMID:26938931

  1. Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides.

    Science.gov (United States)

    Goodarzi, Mohammad; Dos Santos Coelho, Leandro; Honarparvar, Bahareh; Ortiz, Erlinda V; Duchowicz, Pablo R

    2016-06-01

    The application of molecular descriptors in describing Quantitative Structure Property Relationships (QSPR) for the estimation of vapor pressure (VP) of pesticides is of ongoing interest. In this study, QSPR models were developed using multiple linear regression (MLR) methods to predict the vapor pressure values of 162 pesticides. Several feature selection methods, namely the replacement method (RM), genetic algorithms (GA), stepwise regression (SR) and forward selection (FS), were used to select the most relevant molecular descriptors from a pool of variables. The optimum subset of molecular descriptors was used to build a QSPR model to estimate the vapor pressures of the selected pesticides. The Replacement Method improved the predictive ability of vapor pressures and was more reliable for the feature selection of these selected pesticides. The results provided satisfactory MLR models that had a satisfactory predictive ability, and will be important for predicting vapor pressure values for compounds with unknown values. This study may open new opportunities for designing and developing new pesticide. PMID:26890190

  2. Processing-structure-property relationships in uni- and biaxially stretched binary and ternary blends

    Science.gov (United States)

    Zhou, Xixian

    Processing-structure-property relationships in uni and biaxially stretched PVDF/PMMA binary blends and PEN/PEI/PEEK ternary blends were investigated using a variety of characterization techniques that probe the structure at different levels. PVDF is a fast crystallizing polymer. It can form amorphous blends with PMMA which is fairly easy to process in their rubbery region. At the stretching temperature up to Tg + 10 15spC, the blends with PVDF fraction more than 55 exhibit yielding due to the presence of the crystalline superstructure yet stress crystallizable films. The yielding and associated neck formation gradually disappear for the blends containing less than 55 wt%. The thickness uniformity and surface smoothness of the produced films are improved in these films upon stretching particularly when the influence of stress hardening is present. This causes self leveling in the films. At the lower stretch ratios (ca. lambdasbMD\\ ? 3x), 55/45 blend shows no crystallinity and crystalline orientation. Beyond this point, very highly oriented crystalline domains emerge. This is as a result of dilution effect at such compositions where the entanglement density of the PVDF chains is reduced thereby increasing efficiency of orientation that resembles crystallization from dilute solutions except in this case the solvent is the PMMA phase. Stretching converts the crystalline phase from alpha to beta in 85/15 and 70/30 wt% blends, while in 55/15 blend the crystalline regions are exclusively in beta form. A combination of four point diagrams with "lozenge" shape appears in SAXS patterns. A structure model has been proposed based on the three-phase morphology and SAXS theory. In this study, we concentrated on the biaxial stretching behavior of PEN rich and PEI rich crystallizable PEN/PEI/PEEK ternary blends. The main objective was to increase the glass transition temperature of the blends containing large fraction of PEN while maintaining strain induced crystallizability. This was not possible with PEN/PEI blends containing more than 30sp% PEI. Addition of small amount (10-30%) of highly crystallizable PEEK were found to maintain strain crystallizabilities even in blends containing large fraction of PEI. Structural hierarchy developed in biaxially stretched blends was investigated. In PEN rich blends (containing 10% PEEK), low temperature highly oriented alpha modification PEN crystalline regions were found. In the blends containing large fraction of PEI, PEEK was found to crystallize upon stretching while PEN remained amorphous. These studies indicated that crystallizability of PEN that is lost by the addition of PEI beyond 33% can be recovered with the addition of PEEK. This allows one to produce uniform films with high glass transition temperature.

  3. Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment

    International Nuclear Information System (INIS)

    The present paper reports the first quantum mechanical modeling of a realistic chromophore environment of the green fluorescent proteins (GFPs). Based on density functional theory (DFT) and semiempirical calculation, we studied the effect of each amino acid in close contact with the chromophore and derived a quantitative and predictive relationship between structure and optical properties. On the basis of this relationship, the structural, optical and vibrational properties of the different states of wild-type GFP and of two mutants, EGFP (F64L/S65T) and E2GFP (F64L/S65T/T203Y), are then specifically studied. This approach can be applied to infer some structural features of spectroscopic states for which no structural data is available, such as the dark states involved in GFP photodynamics

  4. Structure-mechanical properties relationship of poly(ethylene terephthalate) fibers

    OpenAIRE

    Žiberna-Šujica, Milena; Sfiligoj-Smole, Majda

    2012-01-01

    The correlation between the fiber structure and mechanical properties of two different poly(ethylene terephthalate) fiber types, that is, wool and cotton types produced by three producers, was studied. Fiber structure was determinedusing different analytical methods. Significant differences in the suprastructure of both types of conventional textile fibers were observed, although some slight variations in the structure existed between those fibers of the same type provided by different produc...

  5. Structure-Property Relationships in Polymer Derived Amorphous/Nano-Crystalline Silicon Carbide for Nuclear Applications

    International Nuclear Information System (INIS)

    Silicon carbide (SiC) is a promising candidate for several applications in nuclear reactors owing to its high thermal conductivity, high melting temperature, good chemical stability, and resistance to swelling under heavy ion bombardment. However, fabricating SiC by traditional powder processing route generally requires very high temperatures for pressureless sintering. Polymer derived ceramic materials offer unique advantages such as ability to fabricate net shaped components, incorporate reinforcements and relatively low processing temperatures. Furthermore, for SiC based ceramics fabricated using polymer infiltration process (PIP), the microstructure can be tailored by controlling the processing parameters, to get an amorphous, nanocrystalline or crystalline SiC. In this work, fabrication of polymer derived amorphous and nano-grained SiC is presented and its application as an in-core material is explored. Monolithic SiC samples are fabricated by controlled pyrolysis of allyl-hydrido-poly-carbo-silane (AHPCS) under inert atmosphere. Chemical changes, phase transformations and microstructural changes occurring during the pyrolysis process are studied as a function of the processing temperature. Polymer cross-linking and polymer to ceramic conversion is studied using infrared spectroscopy (FTIR). Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) are performed to monitor the mass loss and phase change as a function of temperature. X-ray diffraction studies are done to study the intermediate phases and microstructural changes. Variation in density is carefully monitored as a function of processing temperature. Owing to shrinkage and gas evolution during pyrolysis, precursor derived ceramics are inherently porous and composite fabrication typically involves repeated cycles of polymer re-infiltration and pyrolysis. However, there is a limit to the densification that can be achieved by this method and porosity in the final materials presents difficulties in interpreting 'true' properties from bulk measurements. Hence, hardness and modulus measurements are carried out using instrumented nano-indentation to establish property--structure relationship for SiC derived from the polymer precursor. It is seen that the presence of nanocrystalline domains in amorphous SiC significantly influences the modulus and hardness. (authors)

  6. Understanding nanocellulose chirality and structure-properties relationship at the single fibril level

    Science.gov (United States)

    Usov, Ivan; Nystrm, Gustav; Adamcik, Jozef; Handschin, Stephan; Schtz, Christina; Fall, Andreas; Bergstrm, Lennart; Mezzenga, Raffaele

    2015-06-01

    Nanocellulose fibrils are ubiquitous in nature and nanotechnologies but their mesoscopic structural assembly is not yet fully understood. Here we study the structural features of rod-like cellulose nanoparticles on a single particle level, by applying statistical polymer physics concepts on electron and atomic force microscopy images, and we assess their physical properties via quantitative nanomechanical mapping. We show evidence of right-handed chirality, observed on both bundles and on single fibrils. Statistical analysis of contours from microscopy images shows a non-Gaussian kink angle distribution. This is inconsistent with a structure consisting of alternating amorphous and crystalline domains along the contour and supports process-induced kink formation. The intrinsic mechanical properties of nanocellulose are extracted from nanoindentation and persistence length method for transversal and longitudinal directions, respectively. The structural analysis is pushed to the level of single cellulose polymer chains, and their smallest associated unit with a proposed 2 2 chain-packing arrangement.

  7. Understanding nanocellulose chirality and structureproperties relationship at the single fibril level

    Science.gov (United States)

    Usov, Ivan; Nystrm, Gustav; Adamcik, Jozef; Handschin, Stephan; Schtz, Christina; Fall, Andreas; Bergstrm, Lennart; Mezzenga, Raffaele

    2015-01-01

    Nanocellulose fibrils are ubiquitous in nature and nanotechnologies but their mesoscopic structural assembly is not yet fully understood. Here we study the structural features of rod-like cellulose nanoparticles on a single particle level, by applying statistical polymer physics concepts on electron and atomic force microscopy images, and we assess their physical properties via quantitative nanomechanical mapping. We show evidence of right-handed chirality, observed on both bundles and on single fibrils. Statistical analysis of contours from microscopy images shows a non-Gaussian kink angle distribution. This is inconsistent with a structure consisting of alternating amorphous and crystalline domains along the contour and supports process-induced kink formation. The intrinsic mechanical properties of nanocellulose are extracted from nanoindentation and persistence length method for transversal and longitudinal directions, respectively. The structural analysis is pushed to the level of single cellulose polymer chains, and their smallest associated unit with a proposed 2 2 chain-packing arrangement. PMID:26108282

  8. Understanding nanocellulose chirality and structureproperties relationship at the single fibril level

    OpenAIRE

    Usov, Ivan; Nystrm, Gustav; Adamcik, Jozef; Handschin, Stephan; Schtz, Christina; Fall, Andreas; Bergstro?m, Lennart; Mezzenga, Raffaele

    2015-01-01

    Nanocellulose fibrils are ubiquitous in nature and nanotechnologies but their mesoscopic structural assembly is not yet fully understood. Here we study the structural features of rod-like cellulose nanoparticles on a single particle level, by applying statistical polymer physics concepts on electron and atomic force microscopy images, and we assess their physical properties via quantitative nanomechanical mapping. We show evidence of right-handed chirality, observed on both bundles and on sin...

  9. Multiscale mechanics of hierarchical structure/property relationships in calcified tissues and tissue/material interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Katz, J. Lawrence [School of Computing and Engineering, University of Missouri-Kansas City, Kansas City, MO (United States) and School of Dentistry, University of Missouri-Kansas City, Kansas City, MO (United States)]. E-mail: katzjl@umkc.edu; Misra, Anil [School of Computing and Engineering, University of Missouri-Kansas City, Kansas City, MO (United States); Spencer, Paulette [School of Dentistry, University of Missouri-Kansas City, Kansas City, MO (United States); Wang, Yong [School of Dentistry, University of Missouri-Kansas City, Kansas City, MO (United States); Bumrerraj, Sauwanan [School of Medicine, Khon Kaen University, Khon Kaen (Thailand); Nomura, Tsutomu [School of Dentistry, Niigata University, Niigata (Japan); Eppell, Steven J. [Case School of Engineering, Case Western Reserve University, Cleveland, OH (United States); Tabib-Azar, Massood [Case School of Engineering, Case Western Reserve University, Cleveland, OH (United States)

    2007-04-15

    This paper presents a review plus new data that describes the role hierarchical nanostructural properties play in developing an understanding of the effect of scale on the material properties (chemical, elastic and electrical) of calcified tissues as well as the interfaces that form between such tissues and biomaterials. Both nanostructural and microstructural properties will be considered starting with the size and shape of the apatitic mineralites in both young and mature bovine bone. Microstructural properties for human dentin and cortical and trabecular bone will be considered. These separate sets of data will be combined mathematically to advance the effects of scale on the modeling of these tissues and the tissue/biomaterial interfaces as hierarchical material/structural composites. Interfacial structure and properties to be considered in greatest detail will be that of the dentin/adhesive (d/a) interface, which presents a clear example of examining all three material properties, (chemical, elastic and electrical). In this case, finite element modeling (FEA) was based on the actual measured values of the structure and elastic properties of the materials comprising the d/a interface; this combination provides insight into factors and mechanisms that contribute to premature failure of dental composite fillings. At present, there are more elastic property data obtained by microstructural measurements, especially high frequency ultrasonic wave propagation (UWP) and scanning acoustic microscopy (SAM) techniques. However, atomic force microscopy (AFM) and nanoindentation (NI) of cortical and trabecular bone and the dentin-enamel junction (DEJ) among others have become available allowing correlation of the nanostructural level measurements with those made on the microstructural level.

  10. Multiscale mechanics of hierarchical structure/property relationships in calcified tissues and tissue/material interfaces

    International Nuclear Information System (INIS)

    This paper presents a review plus new data that describes the role hierarchical nanostructural properties play in developing an understanding of the effect of scale on the material properties (chemical, elastic and electrical) of calcified tissues as well as the interfaces that form between such tissues and biomaterials. Both nanostructural and microstructural properties will be considered starting with the size and shape of the apatitic mineralites in both young and mature bovine bone. Microstructural properties for human dentin and cortical and trabecular bone will be considered. These separate sets of data will be combined mathematically to advance the effects of scale on the modeling of these tissues and the tissue/biomaterial interfaces as hierarchical material/structural composites. Interfacial structure and properties to be considered in greatest detail will be that of the dentin/adhesive (d/a) interface, which presents a clear example of examining all three material properties, (chemical, elastic and electrical). In this case, finite element modeling (FEA) was based on the actual measured values of the structure and elastic properties of the materials comprising the d/a interface; this combination provides insight into factors and mechanisms that contribute to premature failure of dental composite fillings. At present, there are more elastic property data obtained by microstructural measurements, especially high frequency ultrasonic wave propagation (UWP) and scanning acoustic microscopy (SAM) techniques. However, atomic force microscopy (AFM) and nanoindentation (NI) of cortical and trabecular bone and the dentin-enamel junction (DEJ) among others have become available allowing correlation of the nanostructural level measurements with those made on the microstructural level

  11. Serum Albumin-Alginate Microparticles Prepared by Transacylation: Relationship between Physicochemical, Structural and Functional Properties.

    Science.gov (United States)

    Hadef, Imane; Rogé, Barbara; Edwards-Lévy, Florence

    2015-08-10

    Our laboratory develops a method of microencapsulation using a transacylation reaction in a water-in-oil (W/O) emulsion. The method is based on the creation of amide bonds between free amine functions of a protein (human serum albumin (HSA)) and ester groups of propylene glycol alginate (PGA) in the inner aqueous phase after alkalization. The aim of this work is to study the influence of physicochemical properties of HSA-PGA mixtures on microparticle characteristics. Microparticles were prepared varying the concentrations of PGA and HSA, then characterized (inner structure, size, swelling rate, release kinetics). PGA and each polymer mixture used in the microencapsulation procedure were examined in order to elucidate the mechanism of microstructure formation. It was found that the morphology and functional properties of HSA-alginate microparticles were related to the two polymer concentrations in the aqueous solution. Actually, the polymer concentration variations led to physicochemical changes, which affected the microparticle structure and functional properties. PMID:26121308

  12. Multiple Quantum NMR Investigations of Structure- Property Relationships in Synthetic and Aged Silicone Elastomers

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, R; Gjersing, E; Chinn, S; Herberg, J; Eastwood, E; Bowen, D; Stephens, T

    2006-09-27

    Complex engineering elastomeric materials are often characterized by a complex network structure obtained by crosslinking network chains with multiple chain lengths. Further, these networks are commonly filled with thixotropic reinforcing agents such as SiO{sub 2} or carbon black. Degradation of such materials often occurs via mechanisms that alter the fundamental network structure. In order to understand the effects of modifications of network structure and filler-polymer interaction on component performance, a series of model compounds have been studied by {sup 1}H multiple quantum NMR analysis and traditional mechanical property assessments. The {sup 1}H NMR data provides insight into the distribution of segmental dynamics that reveals insight into the changes in mechanical properties.

  13. Structure-property relationship in cytotoxicity and cell uptake of poly(2-oxazoline) amphiphiles

    KAUST Repository

    Luxenhofer, Robert

    2011-07-01

    The family of poly(2-oxazoline)s (POx) is being increasingly investigated in the context of biomedical applications. We tested the relative cytotoxicity of POx and were able to confirm that these polymers are typically not cytotoxic even at high concentrations. Furthermore, we report structure-uptake relationships of a series of amphiphilic POx block copolymers that have different architectures, molar mass and chain termini. The rate of endocytosis can be fine-tuned over a broad range by changing the polymer structure. The cellular uptake increases with the hydrophobic character of the polymers and is observed even at nanomolar concentrations. Considering the structural versatility of this class of polymers, the relative ease of preparation and their stability underlines the potential of POx as a promising platform candidate for the preparation of next-generation polymer therapeutics.

  14. Structure-Property Relationships of Polymer Brushes in Restricted Geometries and their Utilization as Ultra-Low Lubricants

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, Tonya Lynn [Univ. of California, Davis, CA (United States); Faller, Roland [Univ. of California, Davis, CA (United States)

    2015-09-28

    Though polymer films are widely used to modify or tailor the physical, chemical and mechanical properties of interfaces in both solid and liquid systems, the rational design of interface- or surface-active polymer modifiers has been hampered by a lack of information about the behavior and structure-property relationships of this class of molecules. This is especially true for systems in which the role of the polymer is to modify the interaction between two solid surfaces in intimate contact and under load, to cause them to be mechanically coupled (e.g. to promote adhesion and wetting) or to minimize their interaction (e.g. lubrication, colloidal stabilization, etc.). Detailed structural information on these systems has largely been precluded by the many difficulties and challenges associated with direct experimental measurements of polymer structure in these geometries. As a result, many practitioners have been forced to employ indirect measurements or rely wholly on theoretical modeling. This has resulted in an incomplete understanding of the structure-property relationships, which are relied upon for the rational design of improved polymer modifiers. Over the course of this current research program, we made direct measurements of the structure of polymers at the interface between two solid surfaces under confinement and elucidated the fundamental physics behind these phenomena using atomistic and coarse grained simulations. The research has potential to lead to new lubricants and wear reducing agents to improve efficiency.

  15. A study of structure-property relationships in layered copper oxides

    CERN Document Server

    Hyatt, N

    2000-01-01

    described in Chapter Five. This investigation demonstrates that several intimate structure-compressibility relationships exist in these materials. Chapter Six continues the theme of high pressure crystallography, and examines, in detail, the crystal structure of HgBa sub 2 CuO sub 4 sub + subdelta using high pressure neutron diffraction methods. This study indicates that the pressure induced increase in T sub c observed in HgBa sub 2 CuO sub 4 sub + subdelta, may be related to pressure induced relief of structural strain at the interface between the rock-salt and perovskite type layers of this material. Chapter Seven examines the crystal structure of Hg sub 0 sub . sub 8 Cr sub 0 sub . sub 2 Ba sub 2 CuO sub 4 sub + subdelta under ambient and applied pressure. This study shows that significant distortions arise in the crystal structure of HgBa sub 2 CuO sub 4 sub + subdelta when linear HgO sub 2 units are substituted by tetrahedral CrO sub 4 units. Finally, Chapter Eight describes a simple method for the fabr...

  16. Composition-structure-properties relationship of strontium borate glasses for medical applications.

    Science.gov (United States)

    Hasan, Muhammad S; Werner-Zwanziger, Ulrike; Boyd, Daniel

    2015-07-01

    We have synthesized TiO2 doped strontium borate glasses, 70B2O3-(30-x)SrO-xTiO2 and 70B2 O3 -20SrO(10-x)Na2 O-xTiO2 . The composition dependence of glass structure, density, thermal properties, durability, and cytotoxicity of degradation products was studied. Digesting the glass in mineral acid and detecting the concentrations of various ions using an ICP provided the actual compositions that were 5-8% deviated from the theoretical values. The structure was investigated by means of (11)B magic angle spinning (MAS) NMR spectroscopy. DSC analyses provided the thermal properties and the degradation rates were measured by measuring the weight loss of glass disc-samples in phosphate buffered saline at 37C in vitro. Finally, the MTT assay was used to analyze the cytotoxicity of the degradation products. The structural analysis revealed that replacing TiO2 for SrO or Na2 O increased the BO3/BO4 ratio suggesting the network-forming role of TiO2 . Thermal properties, density, and degradation rates also followed the structural changes. Varying SrO content predominantly controlled the degradation rates, which in turn controlled the ion release kinetics. A reasonable control (2-25% mass loss in 21 days) over mass loss was achieved in current study. Even though, very high concentrations (up to 5500 ppm B, and 1200 ppm Sr) of ions were released from the ternary glass compositions that saturated the degradation media in 7 days, the degradation products from ternary glass system was found noncytotoxic. However, quaternary glasses demonstrated negative affect on cell viability due to very high (7000 ppm) Na ion concentration. All the glasses investigated in current study are deemed fast degrading with further control over degradation rates, release kinetics desirable. PMID:25366812

  17. Observations on the relationship of structure to the mechanical properties of thin TD-NiCr sheet

    Science.gov (United States)

    Whittenberger, J. D.

    1976-01-01

    A study of the relationship between structure and mechanical properties of thin TD-NiCr sheet indicated that the elevated temperature tensile, stress-rupture, and creep strength properties are dependent on grain aspect ratio and sheet thickness. In general, the strength properties increase with increasing grain aspect ratio and sheet thickness. Tensile testing revealed an absence of ductility at elevated temperatures (not less than 1144 K). Significant creep damage as determined by subsequent tensile testing at room temperature occurs after very small amounts (less than 0.1%) of prior creep deformation over the temperature range 1144-1477 K. A threshold stress for creep appears to exist. Creep exposure below the threshold stress at T not less than 1366 K results in almost full retention of room temperature tensile properties.

  18. Structure-property relationships of iron-hydroxyapatite ceramic matrix nanocomposite fabricated using mechanosynthesis method.

    Science.gov (United States)

    Nordin, Jamillah Amer; Prajitno, Djoko Hadi; Saidin, Syafiqah; Nur, Hadi; Hermawan, Hendra

    2015-06-01

    Hydroxyapatite (HAp) is an attractive bioceramics due to its similar composition to bone mineral and its ability to promote bone-implant interaction. However, its low strength has limited its application as load bearing implants. This paper presented a work focusing on the improvement of HAp mechanical property by synthesizing iron (Fe)-reinforced bovine HAp nanocomposite powders via mechanosynthesis method. The synthesis process was performed using high energy milling at varied milling time (3, 6, 9, and 12h). The samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), and scanning electron microscopy (SEM). Its mechanical properties were investigated by micro-Vicker's hardness and compression tests. Results showed that milling time directly influenced the characteristics of the nanocomposite powders. Amorphous BHAp was formed after 9 and 12h milling in the presence of HPO4(2-) ions. Continuous milling has improved the crystallinity of Fe without changing the HAp lattice structure. The nanocomposite powders were found in spherical shape, agglomerated and dense after longer milling time. The hardness and Young's modulus of the nanocomposites were also increased at 69% and 66%, respectively, as the milling time was prolonged from 3 to 12h. Therefore, the improvement of the mechanical properties of nanocomposite was attributed to high Fe crystallinity and homogenous, dense structure produced by mechanosynthesis. PMID:25842138

  19. Analyzing structure-photophysical property relationships for isolated T8, T10, and T12 stilbenevinylsilsesquioxanes.

    Science.gov (United States)

    Furgal, Joseph C; Jung, Jae Hwan; Goodson, Theodore; Laine, Richard M

    2013-08-21

    Silsesquioxanes (SQs) are of considerable interest for hybrid electronic and photonic materials. However, to date, their photophysical properties have not been studied extensively, thus their potential remains conjecture. Here we describe the first known efforts to map structure-photophysical properties as a function of cage symmetry and size by comparing identically functionalized systems. Our focus here is on the solution photophysical properties of the title stilbenevinyl-SQs, which were characterized using single photon absorption, two-photon absorption, fluorescence emission, and fluorescence lifetime kinetics. We offer here the first detailed photophysical study of the larger pure T10 and T12 silsesquioxanes and show photophysical properties that differ as a function of size, especially in their fluorescence behavior, indicating that cage size and/or symmetry can strongly affect photophysical properties. We also find that they offer excitation-dependent emission (evidence of rare "red-edge" effects). The T10 stilbenevinyl-SQ offers up to a 10-fold increase in two-photon absorption cross section per chromophore over a free chromophore, signifying increased electronic coupling. The SQ cage compounds show "rise times" of 700-1000 fs and low anisotropy (~0.1) in fluorescence lifetime kinetic studies. These results indicate excited state energy transfer, unobserved for the free chromophores and unexpected for systems with "inert" silica cores and for 3-D hybrid molecular species. These findings provide the first detailed photophysical study of chromophore-functionalized T10 and T12 silsesquioxanes and show that SQs may be considered a separate class of compounds/materials with anticipated novel properties of value in developing new components for electronic and photonic applications. PMID:23875600

  20. S09 Symposium KK, Structure-Property Relationships in Biomineralized and Biomimetic Composites

    Energy Technology Data Exchange (ETDEWEB)

    David Kisailus; Lara Estroff; Himadri S. Gupta; William J. Landis; Pablo D. Zavattieri

    2010-06-07

    The technical presentations and discussions at this symposium disseminated and assessed current research and defined future directions in biomaterials research, with a focus on structure-function relationships in biological and biomimetic composites. The invited and contributed talks covered a diverse range of topics from fundamental biology, physics, chemistry, and materials science to potential applications in developing areas such as light-weight composites, multifunctional and smart materials, biomedical engineering, and nanoscaled sensors. The invited speakers were chosen to create a stimulating program with a mixture of established and junior faculty, industrial and academic researchers, and American and international experts in the field. This symposium served as an excellent introduction to the area for younger scientists (graduate students and post-doctoral researchers). Direct interactions between participants also helped to promote potential future collaborations involving multiple disciplines and institutions.

  1. Electron irradiation effects on partially fluorinated polymer films: Structure-property relationships

    International Nuclear Information System (INIS)

    The effects of electron beam irradiation on two partially fluorinated polymer films i.e. poly(vinylidene fluoride) (PVDF) and poly(ethylene-tetrafluoroethylene) copolymer (ETFE) are studied at doses ranging from 100 to 1200 kGy in air at room temperature. Chemical structure, thermal and mechanical properties of irradiated films are investigated. FTIR show that both PVDF and ETFE films undergo similar changes in their chemical structures including the formation of carbonyl groups and double bonding. The changes in melting and crystallisation temperatures (Tm and Tc) in both irradiated films are functions of irradiation dose and reflect the disorder in the chemical structure caused by the competition between crosslinking and chain scission. The heat of melting (?Hm) and the degree of crystallinity (Xc) of PVDF films show no significant changes with the dose increase, whereas those of ETFE films are reduced rapidly after the first 100 kGy. The tensile strength of PVDF films is improved by irradiation compared to its rapid deterioration in ETFE films, which stemmed from the degradation prompted by the presence of radiation sensitive tetrafluoroethylene (TFE) comonomer units. The elongation at break of both films drops gradually with the dose increase indicating the formation of predominant crosslinked structures at high doses. However, the response of each polymer to crosslinking and main chain scission at various irradiation doses varies from PVDF to ETFE films

  2. Relationship Between Structure and Dynamic Mechanical Properties of a Carbon Nanofiber Reinforced Elastomeric Nanocomposite

    International Nuclear Information System (INIS)

    The tensile and dynamic mechanical properties of a nanocomposite, containing modified carbon nanofibers (MCNFs) homogenously dispersed in an elastomeric ethylene/propylene (EP) copolymer semicrystalline matrix (84.3 wt% P), have been correlated with the structure development. These properties were characterized by in situ synchrotron X-ray diffraction during stretching, dynamic mechanical analysis and X-ray analysis techniques over a wide temperature range. Upon sequential drawing, the tensile strength of the nanocomposite film was notably higher than that of the unfilled polymer even though both samples exhibited a similar amount of crystal fraction and the same degree of crystal orientation, revealing the effect of nanofiller reinforcement in the semicrystalline matrix. The mechanical spectra of the 10 wt% MCNF filled samples in both stretched and non-stretched states showed broadening of the elastic modulus at high temperatures, where the corresponding crystallinity index also decreased. It is conceivable that a significant fraction of chain orientation is induced in the vicinity of the nanofillers during stretching, and these stretched chains with reduced mobility significantly enhance the thermal mechanical properties

  3. FOOD PROCESSING TECHNOLOGY AS A MEDIATOR OF FUNCTIONALITY. STRUCTURE-PROPERTY-PROCESS RELATIONSHIPS

    Directory of Open Access Journals (Sweden)

    Ester Betoret

    2015-02-01

    Full Text Available During the last years, the food industry has been facing technical and economic changes both in society and in the food processing practices, paying high attention to food products that meet the consumers demands. In this direction, the study areas in food process and products have evolved mainly from safety to other topics such as quality, environment or health. The improvement of the food products is now directed towards ensuring nutritional and specific functional benefits. Regarding the processes evolution, they are directed to ensure the quality and safety of environmentally friendly food products produced optimizing the use of resources, minimally affecting or even enhancing their nutritional and beneficial characteristics. The product structure both in its raw form and after processing plays an important role maintaining, enhancing and delivering the bioactive compounds in the appropriate target within the organism. The aim of this review is to make an overview on some synergistic technologies that can constitute a technological process to develop functional foods, enhancing the technological and/or nutritional functionality of the food products in which they are applied. More concretely, the effect of homogenization, vacuum impregnation and drying operations on bioactive compounds have been reviewed, focusing on the structure changes produced and its relationship on the product functionality, as well as on the parameters and the strategies used to quantify and increase the achieved functionality.

  4. Electron irradiation effects on partially fluorinated polymer films: Structure-property relationships

    CERN Document Server

    Nasef, M M

    2003-01-01

    The effects of electron beam irradiation on two partially fluorinated polymer films i.e. poly(vinylidene fluoride) (PVDF) and poly(ethylene-tetrafluoroethylene) copolymer (ETFE) are studied at doses ranging from 100 to 1200 kGy in air at room temperature. Chemical structure, thermal and mechanical properties of irradiated films are investigated. FTIR show that both PVDF and ETFE films undergo similar changes in their chemical structures including the formation of carbonyl groups and double bonding. The changes in melting and crystallisation temperatures (T sub m and T sub c) in both irradiated films are functions of irradiation dose and reflect the disorder in the chemical structure caused by the competition between crosslinking and chain scission. The heat of melting (DELTA H sub m) and the degree of crystallinity (X sub c) of PVDF films show no significant changes with the dose increase, whereas those of ETFE films are reduced rapidly after the first 100 kGy. The tensile strength of PVDF films is improved b...

  5. Structure and property relationships of amorphous CN sub x a joint experimental and theoretical study

    CERN Document Server

    Santos, M C D

    2000-01-01

    Amorphous CN sub x and CN sub x :H have been prepared by the ion beam assisted deposition technique. Samples were characterized through X-ray and UV photoemission, IR absorption and Raman spectroscopies. These spectra have been interpreted with the aid of quantum chemical calculations based upon the Hartree-Fock theory on several molecular models. The understanding of the electronic and structural properties of the amorphous alloy as a function of nitrogen content could help in the task of synthesizing the metastable silicon-nitride like-phase beta-C sub 3 N sub 4 , a solid which has been predicted to be as hard as diamond. The physical picture emerging from the present study helps to clarify the difficulties in obtaining the crystalline phase of the material, suggesting new experimental directions for syntheses.

  6. Structure and property relationships of amorphous CNx: a joint experimental and theoretical study

    International Nuclear Information System (INIS)

    Amorphous CNx and CNx:H have been prepared by the ion beam assisted deposition technique. Samples were characterized through X-ray and UV photoemission, IR absorption and Raman spectroscopies. These spectra have been interpreted with the aid of quantum chemical calculations based upon the Hartree-Fock theory on several molecular models. The understanding of the electronic and structural properties of the amorphous alloy as a function of nitrogen content could help in the task of synthesizing the metastable silicon-nitride like-phase ?-C3N4 , a solid which has been predicted to be as hard as diamond. The physical picture emerging from the present study helps to clarify the difficulties in obtaining the crystalline phase of the material, suggesting new experimental directions for syntheses. (author)

  7. New Luminescent Polynuclear Metal Complexes with Anticancer Properties: Toward Structure-Activity Relationships.

    Science.gov (United States)

    Wenzel, Margot; de Almeida, Andreia; Bigaeva, Emilia; Kavanagh, Paul; Picquet, Michel; Le Gendre, Pierre; Bodio, Ewen; Casini, Angela

    2016-03-01

    A series of new heterodinuclear luminescent complexes with two different organic ligands have been synthesized and characterized. A luminescent Ru(II)(polypyridine) moiety and a metal-based anticancer fragment (AuCl, (p-cymene)RuCl2, (p-cymene)OsCl2, (Cp*)RhCl2, or Au-thioglucose) are the two general features of these complexes. All of the bimetallic compounds have been evaluated for their antiproliferative properties in vitro in human cancer cell lines. Only the complexes containing an Au(I) fragment exhibit antiproliferative activity in the range of cisplatin or higher. The photophysical and electrochemical properties of the bimetallic species have been investigated, and fluorescence microscopy experiments have been performed successfully. The most promising bimetallic cytotoxic complexes (i.e., with the Au-thioglucose scaffold) have shown to be easily taken up by cancer cells at 37 C in the cytoplasm or in specific organelles. Interestingly, experiments repeated at 4 C showed no uptake of the bimetallic species inside cells, which confirms involvement of active transport processes. To evaluate the role of glucose transporters in the cell uptake of the gold complexes, inhibition of the GluT-1 (glucose transporter isoform with high level of expression in cancer cells) was achieved, showing only scarce influence on the compounds' uptake. Finally, the observed absence of interactions with nucleic acid model structures suggests that the gold compounds may have different intracellular targets with respect to cisplatin. PMID:26867101

  8. Structural changes in latosols of the cerrado region: I - relationships between soil physical properties and least limiting water range

    Directory of Open Access Journals (Sweden)

    Eduardo da Costa Severiano

    2011-06-01

    Full Text Available The agricultural potential of Latosols of the Brazilian Cerrado region is high, but when intensively cultivated under inappropriate management systems, the porosity can be seriously reduced, leading to rapid soil degradation. Consequently, accelerated erosion and sedimentation of springs and creeks have been observed. Therefore, the objective of this study was to evaluate structural changes of Latosols in Rio Verde, Gois, based on the Least Limiting Water Range (LLWR, and relationships between LLWR and other physical properties. Soil samples were collected from the B horizons of five oxidic Latosols representing the textural variability of the Latosols of the Cerrado biome. LLWR and other soil physical properties were determined at various soil compaction degrees induced by uniaxial compression. Soil compaction caused effects varying from enhanced plant growth due to higher water retention, to severe restriction of edaphic functions. Also, inverse relationships were observed between clay content and bulk density values (Bd under different structural conditions. Bd values corresponding to critical soil macroporosity (BdcMAC were more restrictive to a sustainable use of the studied Latosols than the critical Bd corresponding to LLWR (BdcLLWR. The high tolerable compression potential of these oxidic Latosols was related to the high aeration porosity associated to the granular structure.

  9. Structural-electrical-optical properties relationship of sodium superionic conductor sputter-deposited coatings

    Energy Technology Data Exchange (ETDEWEB)

    Horwat, D. [Laboratoire de Science et Genie des Surfaces (UMR 7570) - Ecole Nationale Superieure des Mines de Nancy - Parc de Saurupt - CS 14 234-54042 Nancy cedex (France)], E-mail: David.horwat@mines.inpl-nancy.fr; Pierson, J.F. [Laboratoire de Science et Genie des Surfaces (UMR 7570) - Ecole Nationale Superieure des Mines de Nancy - Parc de Saurupt - CS 14 234-54042 Nancy cedex (France); Billard, A. [Laboratoire d' Etudes et de Recherches sur les Materiaux, les Procedes et les Surfaces - Universite de Technologie de Belfort-Montbeliard - Site de Montbeliard - 90010 Belfort cedex (France)

    2008-03-31

    Thin films of various compositions in the Na{sub 2}O-SiO{sub 2}-P{sub 2}O{sub 5}-ZrO{sub 2} system were deposited in glassy form by reactive magnetron sputtering. An analysis by spectrophotometry showed an increase of the extinction coefficient (k) with the amount of Fe contamination. This contamination, originating from parasitic plasmas, was suppressed when convenient protections were used. Therefore, it was possible to produce optical clear films. A structural study by X-ray diffraction and Raman spectroscopy proved a reorganization in the amorphous state at low temperature and the appearance of a NASICON structure around 750 deg. C. The ionic conductivity, measured by impedance spectroscopy, and the optical properties were strongly affected by the thermal annealing process. The reorganization in the amorphous state and strong modifications of the ionic conductivity values and the refractive index (n) appeared in the same range of temperatures. This suggested a strong correlation between these different phenomena.

  10. Structure-Property Relationships in Dual-Phase Cu-Al Alloys: Part I . Individual Phases

    Science.gov (United States)

    Hussein, A. A.

    1982-05-01

    Dual-phase (? + martensite) microstructures were produced in binary Cu-Al alloys by quenching from the (? + ?) phase field. A wide range of martensite volume fraction VM was obtained, depending on alloy composition and quench temperature T. Linear dependence on T of VM was established. Predefined values for VM can thus be achieved by adjustment of T and alloy composition. Furthermore, the size, shape, and distribution of component phases can be varied in a predetermined fashion by means of controlled cooling from the ? range. The properties of ? and martensite were traced via microhardness measurements. The microhardness of martensite increases with quench temperature in spite of the accompanying decrease of its solute content. This is in accord with previous work and emphasizes the dominating role of martensite ordered structure on strength. Such strength depends only on quench temperature irrespective of overall alloy composition or morphology. The ? microhardness is not affected by alloy composition or quench temperature. The martensitic phase can be hardened by means of short time tempering due to order hardening or solute clustering effects. Depending on quench temperature, optimum use of such temper hardening can be achieved. Moreover, cold working of dual-phase structures followed by annealing at temperatures around 300 C achieves substantial strengthening of both ? and martensite. The strengthening of ? is a consequence of anneal hardening. Although such high strength levels are accompanied by reduction of the ductility (as measured by thickness reduction achieved by cold rolling), the heat treatment schedule can be optimalized to achieve high strength while restoring ductility.

  11. Structure-Property Relationships in Dual-Phase Cu-Al Alloys: Part II. Alloy Behavior

    Science.gov (United States)

    Hussein, A. A.

    1982-05-01

    The mechanical behavior of dual-phase Cu-Al alloys was investigated and properties were correlated to the relevant parameters: martensite volume fraction, martensite strength, and dual-phase morphology. The yield strength is markedly influenced by all parameters, being an increasing function of both martensite fraction and strength. With respect to component phases it is established that such function does not follow the law of mixtures. On the other hand, ultimate tensile strength exhibits linear dependence on volume fraction of martensite. On comparing theory with experiment, good agreement was established between true uniform strains calculated according to Mileiko's theory of composites and experimental results. High ductility levels are reachable over a rather broad range of martensite volume fraction. Depending on quench temperature, enhancement of ductility occurs via stress-induced phase transformation of martensite to fcc structure. Macrohardness measurements carried out on dual-phase structures showed linear dependence on martensite volume fraction. The data indicate that macrohardness could be predicted via linear combination of microhardness of component phases and their volume fractions. Strengthening of dual-phase alloys could be achieved, at practically no loss of ductility, by means of short time annealing. Moreover, remarkable strengthening is attainable via combinations of cold work and annealing while maintaining useful levels of ductility.

  12. Structure/property relationships in methacrylate/dimethacrylate polymers for dental applications

    Science.gov (United States)

    Mehlem, Jeremy John

    Since its invention Bis-GMA or one of its analogs has been the main component of the polymer portion of composites for dental restorations. The need for dilution of Bis-GMA and its analogs to optimize its properties has long been recognized. Bis-GMA is a highly viscous monomer. This high viscosity leads to early vitrification, which limits conversion during cure. This viscosity also limits filler loading. Vitrification at low conversions leads to heterogeneous systems composed of low and high cross-link density phases. The low cross-link density phases behave as defects in the system; therefore, if the amount of low cross-link density phases in the system can be reduced and a more uniform network structure can be achieved, then the mechanical properties of the resin can be improved. Since the increase in viscosity during cure causes vitrification, it is logical that a system with a low initial viscosity will delay the onset of vitrification. Reactive diluents such as triethylene glycol dimethacrylate (TEGDMA) are effective at lower levels. However, large amounts negatively affect matrix properties by increasing polymerization shrinkage and water sorption. Shrinkage has been cited as one of the main deficiencies in dental composites. The goal of this project is to improve upon standard viscosity modifying comonomers such as triethylene glycol dimethacrylate. The comonomers that were explored were phenyloxyethyl methacrylate, cyclohexyl methacrylate, and tert-butylcylcohexyl methacrylate. Multicomponent systems based on analogs of ethylene glycol dimethacrylates with different length ethyl glycol chains were also examined. The substitution of monomethacrylates for TEGDMA as a comonomer resulted in enhanced or negligible affects on the mechanical properties of Bis-MEPP based polymer systems while reducing polymerization shrinkage. 129Xenon NMR and TappingMode(TM) AFM were used to characterize the heterogeneity of dimethacrylates systems during their cure cycle as well as in their final state. Using these methods the size of the high and low cross-link density phase was examined and determined to be on the order of 50--150 nanometers. Model compounds based on phenylethyl methacrylate were formulated to determine how of nadic methyl anhydride and maleic anhydride incorporate into dimethacrylate resin systems.

  13. The structure-property relationships of powder processed Fe-Al-Si alloys

    Energy Technology Data Exchange (ETDEWEB)

    Prichard, P.D.

    1998-02-23

    Iron-aluminum alloys have been extensively evaluated as semi-continuous product such as sheet and bar, but have not been evaluated by net shape P/M processing techniques such as metal injection molding. The alloy compositions of iron-aluminum alloys have been optimized for room temperature ductility, but have limited high temperature strength. Hot extruded powder alloys in the Fe-Al-Si system have developed impressive mechanical properties, but the effects of sintering on mechanical properties have not been explored. This investigation evaluated three powder processed Fe-Al-Si alloys: Fe-15Al, Fe-15Al-2.8Si, Fe-15Al-5Si (atomic %). The powder alloys were produced with a high pressure gas atomization (HPGA) process to obtain a high fraction of metal injection molding (MIM) quality powder (D{sub 84} < 32 {micro}m). The powders were consolidated either by P/M hot extrusion or by vacuum sintering. The extruded materials were near full density with grain sizes ranging from 30 to 50 {micro}m. The vacuum sintering conditions produced samples with density ranging from 87% to 99% of theoretical density, with an average grain size ranging from 26 {micro}m to 104 {micro}m. Mechanical property testing was conducted on both extruded and sintered material using a small punch test. Tensile tests were conducted on extruded bar for comparison with the punch test data. Punch tests were conducted from 25 to 550 C to determine the yield strength, and fracture energy for each alloy as a function of processing condition. The ductile to brittle transition temperature (DBTT) was observed to increase with an increasing silicon content. The Fe-15Al-2.8Si alloy was selected for more extensive testing due to the combination of high temperature strength and low temperature toughness due to the two phase {alpha} + DO{sub 3} structure. This investigation provided a framework for understanding the effects of silicon in powder processing and mechanical property behavior of Fe-Al-Si alloys.

  14. Solvent effects on the absorption spectra of potentially pharmacologically active 5-alkyl-5-arylhydantoins: A structure-property relationship study

    Directory of Open Access Journals (Sweden)

    Hmuda Sleem F.

    2013-01-01

    Full Text Available To obtain an insight into the interactions of potential anticonvulsant drugs with their surrounding, two series of 5-methyl-5-aryl- and 5-ethyl-5-arylhydantoins were synthesized and their absorption spectra were recorded in the region from 200 to 400 nm in a set of selected solvents. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima shifts were analyzed by means of the linear solvation energy relationship (LSER concept of Kamlet and Taft. The ratio of the contributions of specific and nonspecific solvent-solute interactions were correlated with the corresponding ADME properties of the studied compounds. The correlation equations were combined with different physicochemical parameters to generate new equations, which demonstrate the reasonable relationships between solvent-solute interactions and the structure-activity parameters. [Projekat Ministarstva nauke Republike Srbije, br. 172013

  15. Absorbability, Mechanism and Structure-Property Relationship of Three Phenolic Acids from the Flowers of Trollius chinensis

    Directory of Open Access Journals (Sweden)

    Xiu-Wen Wu

    2014-11-01

    Full Text Available The absorption properties, mechanism of action, and structure-property relationship of three phenolic acids isolated from the flowers of Trollius chinensis Bunge, namely, proglobeflowery acid (PA, globeflowery acid (GA and trolloside (TS, were investigated using the human Caco-2 cell monolayer model. The results showed that these three phenolic acids were transported across the Caco-2 cell monolayer in a time and concentration dependent manner at the Papp level of 10−5 cm/s, and their extent of absorption correlated with their polarity and molecular weight. In conclusion, all three of these compounds were easily absorbed through passive diffusion, which implied their high bioavailability and significant contribution to the effectiveness of T. chinensis.

  16. Relationships between grade determining properties of Spanish scots and laricio pine structural timber

    Directory of Open Access Journals (Sweden)

    Fernndez-Golfn, J. I.

    2003-06-01

    Full Text Available In a. sample made up of 3312 boards of scots pine (pinus sylvestris and 3318 boards of laricio pine pinus nigra Van Saltzmannii, both of Spanish provenance, and ranging in size from 100x40x2500 mm to 200x70x4500 mm, previously tested in accordance with the procedure set forth in UNE EN 408 standard, the relationships between the grade determining properties considered in the UNE EN 338 standard (bending strength, global and local modulus of elasticity in bending, density are studied. In addition to these variables, the modulus of elasticity was also considered, calculated by means of the measuring of the transmission speed of an ultrasonic pulse generated by a Sylvatest device. The global modulus of elasticity calculated by measuring the deformation at the neutral axis seems to be the best predictor of the ultimate bending strength, while the local modulus of elasticity proves to be difficult to obtain, and has a lower predictive quality, and so its elimination is suggested. The need to consider one single testing procedure to determine the global modulus of elasticity is also analyzed, along with the convenience of carrying out further studies regarding the use of ultrasonic techniques in order to predict the modulus of elasticity, due to the fact that the systems available are not sufficiently precise.

    En una muestra compuesta por 3.312 piezas de madera aserrada de pino laricio (pimis nigra y 3.318 piezas de pino silvestre (pinus sylvestris de procedencia espaola y con dimensiones que varan entre 100x40x2.500 mm y 200x70x4.500 mm, previamente ensayada a flexin de acuerdo con el procedimiento descrito en la norma UNE EN 408, se analizan las relaciones existentes entre las propiedades indicadoras establecidas en la norma UNE EN 338 (resistencia ltima a flexin, mdulos de elasticidad global y local en flexin, densidad. Adicionalmente a estas variables se determin tambin el mdulo de elasticidad obtenido mediante la medicin de la velocidad de propagacin de pulsos ultrasnicos generados por un equipo Sylvatest. El mdulo de elasticidad global determinado mediante la medicin de la deformacin en la fibra neutra demuestra ser el mejor predictor de la resistencia ltima a la flexin, en tanto que el mdulo de elasticidad local resulta ser de difcil ensayo y de inferior calidad predictiva, de donde sugiere su eliminacin. Se concluye tambin sobre la necesidad de considerar un nico ensayo para la determinacin del mdulo de elasticidad global y la conveniencia de seguir trabajando sobre la determinacin del mdulo de elasticidad mediante tcnicas de ultrasonidos ya que los actuales sistemas disponibles todava no alcanzan el suficiente grado de precisin.

  17. A Quantitative Structure-Property Relationship (QSPR Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

    Directory of Open Access Journals (Sweden)

    Bin Cheng

    2011-04-01

    Full Text Available A quantitative structure–property relationship (QSPR analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP, n-octanol–water partition coefficient (lg POW, water solubility (lg W and the chromatographic retention indices (RI on different polar stationary phases. In order to investigate the quantitative structure–property relationship of aliphatic alcohols, the molecular structure ROH is divided into two parts, R and OH to generate structural parameter. It was proposed that the property is affected by three main factors for aliphatic alcohols, alkyl group R, substituted group OH, and interaction between R and OH. On the basis of the polarizability effect index (PEI, previously developed by Cao, the novel molecular polarizability effect index (MPEI combined with odd-even index (OEI, the sum eigenvalues of bond-connecting matrix (SX1CH previously developed in our team, were used to predict the property of aliphatic alcohols. The sets of molecular descriptors were derived directly from the structure of the compounds based on graph theory. QSPR models were generated using only calculated descriptors and multiple linear regression techniques. These QSPR models showed high values of multiple correlation coefficient (R > 0.99 and Fisher-ratio statistics. The leave-one-out cross-validation demonstrated the final models to be statistically significant and reliable.

  18. Investigation on the structure-electrical property relationship of hydrolyzed poly(vinyl alcohol) membranes

    Scientific Electronic Library Online (English)

    J.F., Jurado; O., Checa; R.A., Vargas.

    2013-10-01

    Full Text Available This investigation explored the effects of the pre-treatment temperature on the molecular conformations and electrical performance of poly(vinyl alcohol) (PVOH) membranes. The structure and properties of the membranes were characterized by X-ray diffraction (XRD), differential scanning calorimetry ( [...] DSC), thermogravimetric analysis (TGA), Raman scattering (RS) and impedance measurements (IE). Water molecules absorbed by the PVOH membranes, which decreased in quantity as the temperature increased caused drastic change to be observed in the relative band intensities of the OH and CH2 bonds with respect to the C-C bonds. The observations for the hydrated PVOH were correlated with the proton transport behavior, which were inferred from conductivity relaxation measurements over various temperature regions and were dependent on the water content in the membrane. The results were corroborated by DSC and TGA. For example, the temperature dependence of the conductivity relaxation frequency, ?max, followed different Arrhenius-type thermally activated processes at low and high temperatures. The corresponding activation energies in the low and high temperature regions were: 1.420.02 and 0.230.02 eV, respectively. In addition, the selected fitting temperature regions and activation energies for the ?max data were equivalent (within experimental error) to the values for the dc-conductivity, ?0(T). This result indicates that the mechanisms for long range ion displacement (dc conductivity) and ion-ion or ion-polymer chain correlations are identical, (i.e., an ion-hoping occurred in the various hydrated phases of PVOH).

  19. Multiscale mechanics of hierarchical structure/property relationships in calcified tissues and tissue/material interfaces

    OpenAIRE

    Katz, J. Lawrence; Misra, Anil; SPENCER, Paulette; WANG Yong; Bumrerraj, Sauwanan; NOMURA, TSUTOMU; Eppell, Steven J.; Tabib-Azar, Massood

    2007-01-01

    This paper presents a review plus new data that describes the role hierarchical nanostructural properties play in developing an understanding of the effect of scale on the material properties (chemical, elastic and electrical) of calcified tissues as well as the interfaces that form between such tissues and biomaterials. Both nanostructural and microstructural properties will be considered starting with the size and shape of the apatitic mineralites in both young and mature bovine bone. Micro...

  20. Investigation of structure-property relationships of multi-branched two-photon absorption chromophores based on ?-conjugation core

    International Nuclear Information System (INIS)

    To investigate the effect of conjugated-core structure of multi-branched chromophore on linear and nonlinear optical properties, three novel multi-branched organic chromophores, 3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-6-(4-(2,6-diphenylpyidin-4-yl) styryl)-9-butyl-9H-carbazole (W1), 1-(9-butyl-9H-carbazol-6-yl) phenyl)-3,5-bis(3-(4-(2,6-diphenylpyidin-4-yl)styryl) -9-butyl-9H-carbazole-6-yl)benzene (W2) and 1,3,5-tri(3-(4-(2,6-diphenylpyidin-4-yl)styryl)-9-butyl-9H-carbazole-6-yl) benzene (W3) have been synthesized and characterized. Their linear absorption, one- and two-photon fluorescence properties have been investigated. All these chromophores show intense one-photon fluorescence and high fluorescence quantum yields. When exited by a Ti:sapphire laser, these chromophores exhibit strong two-photon-excited fluorescence. The two-photon absorption cross sections of W1, W2 and W3 were calculated to be 69 GM, 112 GM and 173 GM in DMF, respectively. The ratio of the three compounds from the experiment is 1:1.6:2.5. Structure-property relationships are discussed based on photophysical data and theoretical calculation, which indicate a linear enhancement in one- and two-photon absorption and emission in going from W1 via W2 to W3.

  1. Structure-property relationships in centrifugally cast IMI 550 (Ti4Al-4Mo-2Sn-0.5Si)

    International Nuclear Information System (INIS)

    Centrifugal casting technology has been used to produce test pieces and hard-point bracket components for a determination of the structure-property relationships in the age-hardenable titanium alloy IMI 550. Tensile, high cycle fatigue, fracture toughness and elevated temperature creep results have shown that an attractive combination of property levels can be achieved in this alloy. It has been established that the tensile, fatigue and creep performance of cast plus Hot Isostatically Pressed (HIP) IMI 550 approaches that of conventionally wrought material while fracture toughness is superior. The improvement obtained in fracture toughness is a direct result of the presence of the highly acicular Widmanstatten or transformed beta microstructure produced by casting compared with the more traditional equiaxed alpha + beta structure exhibited by wrought products. HIP'ing has been shown to eliminate all traces of as cast internal shrinkage porosity and to thus yield a dramatic improvement in high cycle fatigue performance. HIP'ing was accompanied by general coarsening of the acicular alpha phases present in the micro-structure after casting. Macro and microstructural analysis of the castings indicated a refined and uniform beta grain size which it is believed is due to the presence of silicon in the alloy. 16 references

  2. Oligomeric surfactants as novel type of amphiphiles : structure - property relationships and behaviour with additives

    OpenAIRE

    Wattebled, Laurent

    2007-01-01

    The properties of a series of well-defined new surfactant oligomers (dimers to tetramers)were examined. From a molecular point of view, these oligomeric surfactants consist of simple monomeric cationic surfactant fragments coupled via the hydrophilic ammonium chloride head groups by spacer groups (different in nature and length). Properties of these cationic surfactant oligomers in aqueous solution such as solubility, micellization and surface activity, micellar size and aggregation number we...

  3. Comparison of Polyurethanes with Polyhydroxyurethanes: Effect of the Hydroxyl Group on Structure-Property Relationships

    Science.gov (United States)

    Leitsch, Emily K.; Lombardo, Vince M.; Scheidt, Karl A.; Torkelson, John M.

    2014-03-01

    Polyurethanes (PUs) are commonly synthesized by rapid step-growth polymerization through the reaction of a multifunctional alcohol with a polyisocyanate. PUs can be prepared at ambient conditions utilizing a variety of starting material molecular weights and backbones, resulting in highly tunable thermal and physical properties. The urethane linkages as well as the nanophase separated morphology attainable in PU materials lead to desirable properties including elastomeric character and adhesion. The isocyanate-based monomers used in the synthesis of traditional PUs have come under increasing regulatory pressure and thus inspired the investigation of alternative routes for the formation of PU materials. We examine an alternative route to synthesize PU- the reaction of five-membered cyclic carbonate with amines. This reaction results in the formation of a urethane linkage with an adjacent alcohol group. The effects of this hydroxyl group on the thermal and mechanical properties of the resulting polymer are investigated and compared with an analogous traditional PU system.

  4. Relationship between galactomannan structure and physicochemical properties of films produced thereof.

    Science.gov (United States)

    Dos Santos, V R F; Souza, B W S; Teixeira, J A; Vicente, A A; Cerqueira, M A

    2015-12-01

    In this work five sources of galactomannans, Adenanthera pavonina, Cyamopsis tetragonolobus, Caesalpinia pulcherrima, Ceratonia siliqua and Sophora japonica, presenting mannose/galactose ratios of 1.3, 1.7, 2.9, 3.4 and 5.6, respectively, were used to produce galactomannan-based films. These films were characterized in terms of: water vapour, oxygen and carbon dioxide permeabilities (WVP, O 2 P and CO 2 P); moisture content, water solubility, contact angle, elongation-at-break (EB), tensile strength (TS) and glass transition temperature (T g ). Results showed that films properties vary according to the galactomannan source (different galactose distribution) and their mannose/galactose ratio. Water affinity of mannan and galactose chains and the intermolecular interactions of mannose backbone should also be considered being factors that affect films' properties. This work has shown that knowing mannose/galactose ratio of galactomannans is possible to foresee galactomannan-based edible films properties. PMID:26604406

  5. Structure/property relationship in intergranular corrosion of archaeological silver artefacts

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Jäger, Aleš; Gärtnerová, Viera; Vaníčková, J.; Děd, J.; Haloda, J.

    638-642, - (2009), 2852-2857. ISSN 0255-5476 R&D Projects: GA ČR GA106/08/0369; GA AV ČR KAN300100801 Institutional research plan: CEZ:AV0Z10100520 Keywords : anisotropy of grain boundary properties * archaeological silver artefacts * intergranular failure * selective corrosion * solute segregation * EBSD Subject RIV: BM - Solid Matter Physics ; Magnetism

  6. Structure-Property Relationships and the Mixed Network Former Effect in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, Marcel; Mauro, John C.; Smedskjær, Morten Mattrup; Ellison, Adam J.; Youngman, Randall E.; Yue, Yuanzheng

    temperature, and kinetic and thermodynamic liquid fragilities all exhibit nonlinear variations with changes in the relative network former concentrations. The structural origin of these nonlinear variations is elucidated through nuclear magnetic resonance measurements and analysis. Finally, we explore the...

  7. Onium salt structure/property relationships in poly(4-tert-butyloxycarbonyloxystyrene) deep-UV resists

    Science.gov (United States)

    Schwartzkopf, George; Niazy, Nagla N.; Das, Siddhartha; Surendran, Geetha; Covington, John B.

    1991-06-01

    A series of sulfonium and iodonium salts was synthesized and the effect of onium slat structure on UV absorbance, thermal stability, and solubility in propylene glycol methyl ether acetate (PGMEA) was assessed. Several of these onium salts gave usable deep UV photoresists when combined with poly(4-tert-butyloxy-carbonloxystyrene). The lithographic sensitivity and latent image stability of these photoresists were strongly influenced by the structure of the incorporated onium salt.

  8. Structure-property relationships in thermomechanically treated beryllia dispersed nickel alloys

    International Nuclear Information System (INIS)

    BeO dispersed nickel alloys, produced by powder metallurgy techniques, were studied extensively in stress rupture at 815, 982, and 10930C (1088, 1255, and 1366 K) and by transmission electron microscopy. The alloys were subjected to a variety of thermomechanical treatments (TMT) to determine the benefits of TMT on properties. It is shown that the use of intermediate annealing treatments after 10 percent reduction steps is highly beneficial on both low and high temperature properties. It is indicated that the high temperature strength is not primarily dependent on the grain aspect ratio or texture but depends strongly on the dislocation density and distribution of dislocations in a stable substructure which is pinned by the fine oxide dispersion. (22 fig) (U.S.)

  9. Tribology, UV degradation, and structure-property-processing relationships of detonation nanodiamond-polyethylene nanocomposites

    Science.gov (United States)

    Tipton, John

    Nanoscale reinforcements offer the possibility of coupling the already proven high strength to weight properties of polymer matrix composites with additional multifunctional properties such as electrical conductivity, thermal conductivity, unique optics, UV/IR radiation absorption, and enhanced wear resistance. This work presents materials based on detonation nanodiamonds dispersed in two types of polyethylene. The work begins with an understanding of nucleation phenomena. It was discovered through isothermal kinetics using differential scanning calorimetry that nanodiamonds act as nucleating agents during polyethylene crystallization. A processing technique to disperse nanodiamonds into very viscous ultra-high molecular weight polyethylene was developed and analyzed. These composites were further studied using dynamic mechanical analysis which showed increases in both stiffness and energy absorbing modes over unfilled UHMWPE. Exposure to UV degradation caused a failure of the polymer microstructure which was found to be caused by residual tensile stresses between the polymer particles formed during processing. These high stress regions were more prone to photo oxidation even though the nanodiamond particles were shown to decrease surface oxidation. Additionally, the tribological properties of UHMWPE/nanodiamond composites were investigated. Ultra-high molecular weight polyethylene is an already proven ultra tough and wear resistant polymer that is used in many high performance thermoplastic applications such as bearings, surfaces (skids/wheels), ropes/nets, and orthopedic implants. This work showed that UHMWPE loaded with 5.0wt% nanodiamonds might be a candidate to replace the currently used crosslinked polyethylene material used in orthopedic implants.

  10. Covalent attachment of nanoparticles to copolymer surfaces to control structure-property relationships

    Science.gov (United States)

    McConnell, Marla D.

    Interest in functional nanoparticles has increased in recent years, because their small size gives them unique properties. Surface assembly of nanoparticles is particularly appealing, because it can create surfaces with tunable wetting and optical properties. This thesis presents a novel method for the covalent assembly of silica nanoparticles on random copolymer films via covalent bonding, and the subsequent analysis of the wetting and optical properties of these functionalized surfaces. First, the kinetics of the covalent attachment of amine-modified silica nanoparticles to poly(styrene-ran-acrylic acid) were investigated. The surface swelling of the copolymer films upon exposure to reaction solvents was studied with in situ AFM. The films' surface roughness controlled the nanoparticle attachment kinetics, as well as the final nanoparticle coverage. For particle diameters on the order of the roughness features, 70% surface coverage was achieved, while particles with diameters much larger than the surface features reached only 30% coverage. The wetting properties of the nanoparticle surfaces were investigated as a function of particle coverage and diameter. At low coverages of small particles, the surfaces exhibited Wenzel-type wetting behavior. At high particle coverages, the surfaces showed Cassie-type wetting. Finally, the particles were observed to sink into the polymer film with increasing reaction time. This sinking, as well as the magnitude of the contact angles achieved at high particle coverages, led to the hypothesis that polymer chains wet onto the surface of the silica particles. Core-shell Janus particles were prepared by electrostatic assembly of gold nanoparticles on the unprotected surfaces of the silica particles. The plasmon resonance absorption of the gold particles underwent a red shift upon formation of closely-packed networks on the silica particle surfaces. By applying gold, chromium, and gold:palladium coatings to the Janus particles and annealing at 350°C for 5s-24h, the wetting between the gold and silica was tuned to form shell morphologies from patchy coatings to hemispherical caps, with absorptions in the visible and near-IR, respectively.

  11. Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling

    KAUST Repository

    Burkhardt, Stephen E.

    2013-01-22

    The full realization of a renewable energy strategy hinges upon electrical energy storage (EES). EES devices play a key role in storing energy from renewable sources (which are inherently intermittent), to efficient transmission (e.g., grid load-leveling), and finally into the electrification of transportation. Organic materials represent a promising class of electrode active materials for Li-ion and post-Li-ion batteries. Organics consist of low-cost, lightweight, widely available materials, and their properties can be rationally tuned using the well-established principles of organic chemistry. Within the class of organic EES materials, carboxylates distinguish themselves for Li-ion anode materials based on their observed thermal stability, rate capability, and high cyclability. Further, many of the carboxylates studied to date can be synthesized from renewable or waste feedstocks. This report begins with a preliminary molecular density-functional theory (DFT) study, in which the calculated molecular properties of a set of 12 known Li-ion electrode materials based on carboxylate and carbonyl redox couples are compared to literature data. Based on the agreement between theoretical and experimental data, an expanded study was undertaken to identify promising materials and establish design principles for anodes based on Li-carboxylate salts. Predictive computational studies represent an important step forward for the identification of organic anode materials. © 2012 American Chemical Society.

  12. Structure-property relationship of regenerated spider silk protein nano/microfibrous scaffold fabricated by electrospinning.

    Science.gov (United States)

    Yu, Qiaozhen; Xu, Shuiling; Zhang, Hong; Gu, Li; Xu, Yepei; Ko, Frank

    2014-11-01

    The regenerated Araneus ventricosus spider dragline silk protein fibrous scaffold with moderate strength and flexibility was fabricated by electrospinning and post treatment with 90 vol % acetone. The effect of collection method on the morphology of regenerated spider silk protein (RSSP) fibrous scaffold, the effects of the post treatment solvents and their concentrations on the molecular conformation, crystallinity and mechanical properties were studied. The results show that the morphology was affected by the solvent used in the coagulation bath. The molecular conformation, crystallinity and mechanical property of this scaffold were strongly affected by the kind of post treatment solvent and slightly influenced by its concentration when it was higher than 50 vol %. The degradation rate of this scaffold was very slow and resulting in little pH change of the degradation medium within 5 months. PC 12 cells were cultured on the electrospun RSSP fibrous scaffold and in its extraction fluid to examine the changes of PC 12 cells after different times of culture. The results show that the electrospun RSSP fibrous scaffold had good biocompatibility with PC 12 cells. PMID:24288266

  13. Camel and bovine chymosin: the relationship between their structures and cheese-making properties

    Energy Technology Data Exchange (ETDEWEB)

    Langholm Jensen, Jesper [University of Copenhagen, (Denmark); Chr. Hansen A/S, Bøge Allé 10-12, DK-2970 Hørsholm (Denmark); Mølgaard, Anne; Navarro Poulsen, Jens-Christian [University of Copenhagen, (Denmark); Harboe, Marianne Kirsten [Chr. Hansen A/S, Bøge Allé 10-12, DK-2970 Hørsholm (Denmark); Simonsen, Jens Bæk [University of Copenhagen, (Denmark); Lorentzen, Andrea Maria; Hjernø, Karin [University of Southern Denmark, (Denmark); Brink, Johannes M. van den; Qvist, Karsten Bruun [Chr. Hansen A/S, Bøge Allé 10-12, DK-2970 Hørsholm (Denmark); Larsen, Sine, E-mail: sine@chem.ku.dk [University of Copenhagen, (Denmark)

    2013-05-01

    Analysis of the crystal structures of the two milk-clotting enzymes bovine and camel chymosin has revealed that the better milk-clotting activity towards bovine milk of camel chymosin compared with bovine chymosin is related to variations in their surface charges and their substrate-binding clefts. Bovine and camel chymosin are aspartic peptidases that are used industrially in cheese production. They cleave the Phe105-Met106 bond of the milk protein κ-casein, releasing its predominantly negatively charged C-terminus, which leads to the separation of the milk into curds and whey. Despite having 85% sequence identity, camel chymosin shows a 70% higher milk-clotting activity than bovine chymosin towards bovine milk. The activities, structures, thermal stabilities and glycosylation patterns of bovine and camel chymosin obtained by fermentation in Aspergillus niger have been examined. Different variants of the enzymes were isolated by hydrophobic interaction chromatography and showed variations in their glycosylation, N-terminal sequences and activities. Glycosylation at Asn291 and the loss of the first three residues of camel chymosin significantly decreased its activity. Thermal differential scanning calorimetry revealed a slightly higher thermal stability of camel chymosin compared with bovine chymosin. The crystal structure of a doubly glycosylated variant of camel chymosin was determined at a resolution of 1.6 Å and the crystal structure of unglycosylated bovine chymosin was redetermined at a slightly higher resolution (1.8 Å) than previously determined structures. Camel and bovine chymosin share the same overall fold, except for the antiparallel central β-sheet that connects the N-terminal and C-terminal domains. In bovine chymosin the N-terminus forms one of the strands which is lacking in camel chymosin. This difference leads to an increase in the flexibility of the relative orientation of the two domains in the camel enzyme. Variations in the amino acids delineating the substrate-binding cleft suggest a greater flexibility in the ability to accommodate the substrate in camel chymosin. Both enzymes possess local positively charged patches on their surface that can play a role in interactions with the overall negatively charged C-terminus of κ-casein. Camel chymosin contains two additional positive patches that favour interaction with the substrate. The improved electrostatic interactions arising from variation in the surface charges and the greater malleability both in domain movements and substrate binding contribute to the better milk-clotting activity of camel chymosin towards bovine milk.

  14. Camel and bovine chymosin: the relationship between their structures and cheese-making properties

    International Nuclear Information System (INIS)

    Analysis of the crystal structures of the two milk-clotting enzymes bovine and camel chymosin has revealed that the better milk-clotting activity towards bovine milk of camel chymosin compared with bovine chymosin is related to variations in their surface charges and their substrate-binding clefts. Bovine and camel chymosin are aspartic peptidases that are used industrially in cheese production. They cleave the Phe105-Met106 bond of the milk protein κ-casein, releasing its predominantly negatively charged C-terminus, which leads to the separation of the milk into curds and whey. Despite having 85% sequence identity, camel chymosin shows a 70% higher milk-clotting activity than bovine chymosin towards bovine milk. The activities, structures, thermal stabilities and glycosylation patterns of bovine and camel chymosin obtained by fermentation in Aspergillus niger have been examined. Different variants of the enzymes were isolated by hydrophobic interaction chromatography and showed variations in their glycosylation, N-terminal sequences and activities. Glycosylation at Asn291 and the loss of the first three residues of camel chymosin significantly decreased its activity. Thermal differential scanning calorimetry revealed a slightly higher thermal stability of camel chymosin compared with bovine chymosin. The crystal structure of a doubly glycosylated variant of camel chymosin was determined at a resolution of 1.6 Å and the crystal structure of unglycosylated bovine chymosin was redetermined at a slightly higher resolution (1.8 Å) than previously determined structures. Camel and bovine chymosin share the same overall fold, except for the antiparallel central β-sheet that connects the N-terminal and C-terminal domains. In bovine chymosin the N-terminus forms one of the strands which is lacking in camel chymosin. This difference leads to an increase in the flexibility of the relative orientation of the two domains in the camel enzyme. Variations in the amino acids delineating the substrate-binding cleft suggest a greater flexibility in the ability to accommodate the substrate in camel chymosin. Both enzymes possess local positively charged patches on their surface that can play a role in interactions with the overall negatively charged C-terminus of κ-casein. Camel chymosin contains two additional positive patches that favour interaction with the substrate. The improved electrostatic interactions arising from variation in the surface charges and the greater malleability both in domain movements and substrate binding contribute to the better milk-clotting activity of camel chymosin towards bovine milk

  15. Structure-property relationships in flavour-barrier membranes with reduced high-temperature diffusivity

    International Nuclear Information System (INIS)

    Encapsulation is used to decrease the premature release of volatile flavour ingredients while offering protection against environmental damage such as oxidation, light-induced reactions, etc. Hydroxypropyl cellulose (HPC) is investigated here as a 'smart,' temperature responsive membrane for flavour encapsulation and delivery. Gel films were synthesized and characterized by diffusion and small-angle neutron and X-ray scattering techniques. Increasing temperature typically increases the diffusion rate across a membrane; HPC, however, can be tailored to give substantially improved elevated temperature properties. Scattering results indicate processing conditions have a significant impact on membrane morphology (micro phase separation). Under certain synthetic conditions, micro phase separation is mitigated and the membranes show temperature-independent diffusivity between 25 C and 60 C.

  16. Predicting the adsorption properties of carbon dioxide corrosion inhibitors using a structure-activity relationship

    Energy Technology Data Exchange (ETDEWEB)

    Kinsella, B.; De Marco, R.; Jefferson, A.; Pejcic, B. [Western Australian Corrosion Research Group, Department of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, 6845, WA (Australia); Durnie, W. [Nalco/Exxon Energy Chemicals Ltd, Hardley, Hythe, Southampton (Australia)

    2004-07-01

    This paper presents a study of the influence of various chemical inhibitors on the corrosion rate of mild steel in brine electrolyte under carbon dioxide conditions. The performances as corrosion inhibitors were fitted to a Temkin adsorption isotherm, and various constants of adsorption (i.e., adsorption equilibrium constants and molecular interaction constants) have been obtained. The inhibitor adsorption mechanism has been discussed in terms of thermodynamics (i.e., {delta}H, {delta}G and {delta}S) and this revealed that some compounds chemisorbed onto the steel electrode. In addition, molecular modelling was undertaken using PCSPARTAN Plus and HyperChem Professional, and the various molecular parameters have been correlated with the thermodynamic adsorption properties of the inhibitors. A four-parameter fit for both negative and positive charged molecules is discussed. (authors)

  17. Investigation of structure-property relationships of multi-branched two-photon absorption chromophores based on ?-conjugation core

    Science.gov (United States)

    Yang, Jia-Xiang; Wang, Cai-Xia; Li, Lin; Lin, Na; Tao, Xu-Tang; Tian, Yu-Peng; Zhao, Xian; Jiang, Min-Hua

    2009-03-01

    To investigate the effect of conjugated-core structure of multi-branched chromophore on linear and nonlinear optical properties, three novel multi-branched organic chromophores, 3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-6-(4-(2,6-diphenylpyidin-4-yl)styryl)-9-butyl-9H-carbazole (W1), 1-(9-butyl-9H-carbazol-6-yl) phenyl)-3,5-bis(3-(4-(2,6-diphenylpyidin-4-yl)styryl)-9-butyl-9H-carbazole-6-yl)benzene (W2) and 1,3,5-tri(3-(4-(2,6-diphenylpyidin-4-yl)styryl)-9-butyl-9H-carbazole-6-yl)benzene (W3) have been synthesized and characterized. Their linear absorption, one- and two-photon fluorescence properties have been investigated. All these chromophores show intense one-photon fluorescence and high fluorescence quantum yields. When exited by a Ti:sapphire laser, these chromophores exhibit strong two-photon-excited fluorescence. The two-photon absorption cross sections of W1, W2 and W3 were calculated to be 69 GM, 112 GM and 173 GM in DMF, respectively. The ratio of the three compounds from the experiment is 1:1.6:2.5. Structure-property relationships are discussed based on photophysical data and theoretical calculation, which indicate a linear enhancement in one- and two-photon absorption and emission in going from W1 via W2 to W3.

  18. Benzenepolycarboxylic acids with potential anti-hemorrhagic properties and structure-activity relationships.

    Science.gov (United States)

    Aung, Hnin Thanda; Nikai, Toshiaki; Niwa, Masatake; Takaya, Yoshiaki

    2011-12-01

    Previously, we reported the structural requirements of the cinnamic acid relatives for inhibition of snake venom hemorrhagic action. In the present study, we examined the effect of benzenepolycarboxylic acids and substituted benzoic acids against Protobothropsflavoviridis venom-induced hemorrhage. Pyromellitic acid (1,2,4,5-benzenetetracarboxylic acid) was found to be a potent inhibitor of hemorrhage, with an IC(50) value of 0.035 μM. In addition, most of the antihemorrhagic activity of compounds tested in this experiment showed good correlation to acidity. PMID:22047800

  19. Syntheses, Local Environments, and Structure-Property Relationships of Solid- State Vanadium Oxide-Fluorides

    Science.gov (United States)

    Donakowski, Martin Daniel

    Understanding the lateral heterogeneity of unconventional plays prior to hydraulic fracturing is important for hydrocarbon production and recovery. Lateral and vertical variability can be affected by composition and textural variation of the rock, which define the rock quality. To characterize the lateral and vertical heterogeneity of rock quality (composition) of the Montney Shale reservoir at Pouce Coupe, Alberta at different scales I conducted a multi-attribute analysis of wells logs integrated with post-stack and pre-stack inversion of a baseline multicomponent seismic survey. Cluster analysis was performed in four wells using the well logs that are most affected by composition. The cluster analysis provides more representative upscale input parameters for reservoir characterization that can be compared with seismic results. The result of this cluster analysis has indicated a lateral variation of composition of the unit C to the east side of the area, where six clusters were chosen and two of them have good petrophysical rock properties that were tied with core data. Post-stack and pre-stack inversions of the baseline of the multicomponent seismic data were performed using constrained sparse spike inversion (CSSI). Pre-stack results shows similar results for the P-impedance, however, there is an improvement in the accuracy of the estimated P-impedance from the pre-stack CSSI (compared to well log P-impedance). The results of P-impedance and S-impedance show the same strong change on the east side of the survey that was detected with the cluster analysis. Crossplots of elastic properties such as Lambda-rho and Mu-rho combined with the results of cluster analysis helped to identify the areas of better rock quality in the 3D seismic. The integration of this heterogeneity analysis with the production profile of the two horizontal wells in the area shows that the lithology has a major influence on the rock quality of the Montney interval. The combined interpretation of this work with an understanding of the natural fracture system and the stress state of the reservoir can provide a rock quality index (RQI). This RQI can aid in future exploration and operational development of the Montney play and other shale reservoirs worldwide.

  20. Electrospun single-walled carbon nanotube/polyvinyl alcohol composite nanofibers: structure-property relationships

    International Nuclear Information System (INIS)

    Polyvinyl alcohol (PVA) nanofibers and single-walled carbon nanotube (SWNT)/PVA composite nanofibers have been produced by electrospinning. An apparent increase in the PVA crystallinity with a concomitant change in its main crystalline phase and a reduction in the crystalline domain size were observed in the SWNT/PVA composite nanofibers, indicating the occurrence of a SWNT-induced nucleation crystallization of the PVA phase. Both the pure PVA and SWNT/PVA composite nanofibers were subjected to the following post-electrospinning treatments: (i) soaking in methanol to increase the PVA crystallinity, and (ii) cross-linking with glutaric dialdehyde to control the PVA morphology. Effects of the PVA morphology on the tensile properties of the resultant electrospun nanofibers were examined. Dynamic mechanical thermal analyses of both pure PVA and SWNT/PVA composite electrospun nanofibers indicated that SWNT-polymer interaction facilitated the formation of crystalline domains, which can be further enhanced by soaking the nanofiber in methanol and/or cross-linking the polymer with glutaric dialdehyde

  1. Structure-property relationships of an electron beam cured model urethane prepolymer

    International Nuclear Information System (INIS)

    A semicrystalline urethane prepolymer derived from polycaprolactone was crosslinked below and above the melt to different levels using electron beam radiation. Studies at room temperature on the systems crosslinked under ambient conditions, which is below the melting temperature, show that changes in mechanical properties which occur as the electron beam dose is increased are due principally to the increase in crosslink density and to the changes in the crosslinking mechanism. Specifically, crosslinking takes place mainly at the acrylate double bonds or may also occur along the polymer backbone. All systems, however, are semicrystalline and possess a spherulitic texture. Mechanical and rheo-optical testing above the melt on these same systems indicate that at extensions up to 125% classical rubber elasticity theory and photoelasticity theory is obeyed. Isothermal crystallization kinetics measurements show that the rate of crystallization decreases as the electron beam dose is raised. When the systems are crosslinked above the melt again a spherulitic texture results. Mechanical testing above the melting temperature on the prepolymer crosslinked up to 4 Mrad shows that at elongations up to 125% classical rubber elasticity theory is obeyed. At room temperature these latter crosslinked systems exhibited a lower modulus compared to the materials crosslinked below the melt. Polarizing optical microscopy carried out above the melting temperature strongly suggested that no order was present in these systems during crosslinking in contrast to those crosslinked below the melting temperature

  2. Structure-property-composition relationships in doped zinc oxides: enhanced photocatalytic activity with rare earth dopants.

    Science.gov (United States)

    Goodall, Josephine B M; Illsley, Derek; Lines, Robert; Makwana, Neel M; Darr, Jawwad A

    2015-02-01

    In this paper, we demonstrate the use of continuous hydrothermal flow synthesis (CHFS) technology to rapidly produce a library of 56 crystalline (doped) zinc oxide nanopowders and two undoped samples, each with different particle properties. Each sample was produced in series from the mixing of an aqueous stream of basic zinc nitrate (and dopant ion or modifier) solution with a flow of superheated water (at 450 °C and 24.1 MPa), whereupon a crystalline nanoparticle slurry was rapidly formed. Each composition was collected in series, cleaned, freeze-dried, and then characterized using analytical methods, including powder X-ray diffraction, transmission electron microscopy, Brunauer-Emmett-Teller surface area measurement, X-ray photoelectron spectroscopy, and UV-vis spectrophotometry. Photocatalytic activity of the samples toward the decolorization of methylene blue dye was assessed, and the results revealed that transition metal dopants tended to reduce the photoactivity while rare earth ions, in general, increased the photocatalytic activity. In general, low dopant concentrations were more beneficial to having greater photodecolorization in all cases. PMID:25602735

  3. Structure Property Relationship of Suspension Thermally Sprayed WC-Co Nanocomposite Coatings

    Science.gov (United States)

    Ahmed, R.; Faisal, N. H.; Al-Anazi, Nayef M.; Al-Mutairi, S.; Toma, F.-L.; Berger, L.-M.; Potthoff, A.; Polychroniadis, E. K.; Sall, M.; Chaliampalias, D.; Goosen, M. F. A.

    2015-02-01

    Tribomechanical properties of nanostructured coatings deposited by suspension high velocity oxy-fuel (S-HVOF) and conventional HVOF (Jet Kote) spraying were evaluated. Nanostructured S-HVOF coatings were obtained via ball milling of the agglomerated and sintered WC-12Co feedstock powder, which were deposited via an aqueous-based suspension using modified HVOF (TopGun) process. Microstructural evaluations of these hardmetal coatings included transmission electron microscopy, x-ray diffraction, and scanning electron microscopy equipped with energy dispersive x-ray spectroscopy. The nanohardness and modulus of the coated specimens were investigated using a diamond Berkovich nanoindenter. Sliding wear tests were conducted using a ball-on-flat test rig. Results indicated that low porosity coatings with nanostructured features were obtained. High carbon loss was observed, but coatings showed a high hardness up to 1000 HV2.9N. S-HVOF coatings also showed improved sliding wear and friction behavior, which were attributed to nanosized particles reducing ball wear in three-body abrasion and support of metal matrix due to uniform distribution of nanoparticles in the coating microstructure.

  4. Structure-property relationships in directionally solidified single crystal NiAl

    Science.gov (United States)

    Noebe, R. D.; Kim, J. T.; Gibala, R.

    1987-01-01

    The ordered intermetallic alloy NiAl is being considered as a potential high temperature structural material, but lack of ductility at ambient temperatures, especially in polycrystalline form, is presently a major obstacle in achieving this goal. Even general agreement of the intrinsic ductility that can be achieved in monocrystals is in dispute. In order to understand this problem, two directionally solidified ingots of NiAl which displayed known differences in ductility were characterized in sufficient detail to identify the corresponding microstructural differences. It was found that the type and size of casting defects, i.e., porosity, present in the material were the major factors in controlling ductility of NiAl single crystals and could explain the order of magnitude variance in fracture strains reported in the literature.

  5. Structure-property relationships of smectic liquid crystalline polyacrylates as revealed by SAXS

    Directory of Open Access Journals (Sweden)

    Pereira Fabiano V.

    2006-01-01

    Full Text Available The influence of the chemical structure of the mesogenic groups and the length of the spacer groups on the phase behavior in a series of side-chain liquid crystalline polyacrylates (SCLCP have been studied using Small Angle X-ray Scattering (SAXS and Polarized Optical Microscopy (POM. Analyses of the mesophase arrangement in unaligned and aligned samples by magnetic field are reported. The role of the spacer length on the local packing and on the thickness of the layers encountered in the SmA and SmC mesophases is elucidated. The tilt angles theta of the mesogenic cores related to the normal of the layers in the SmC mesophases are measured. A study about the degree of order as a function of temperature for the smectic polymers was possible using SAXS measurements. A particular arrangement in one of the studied SCLCPs is related to the coexistence of two different phases.

  6. Novel multiphase systems based on thermoplastic chitosan: Analysis of the structure-properties relationships

    Science.gov (United States)

    Avérous, Luc; Pollet, Eric

    2016-03-01

    In the last years, biopolymers have attracted great attention. It is for instance the case of chitosan, a linear polysaccharide. It is a deacetylated derivative of chitin, which is the second most abundant polysaccharide found in nature after cellulose. Chitosan has been found to be nontoxic, biodegradable, biofunctional, and biocompatible in addition to having antimicrobial and antifungal properties, and thus has a great potential for environmental (packaging,) or biomedical applications.For preparing chitosan-based materials, only solution casting or similar methods have been used in all the past studies. Solution casting have the disadvantage in low efficiency and difficulty in scaling-up towards industrial applications. Besides, a great amount of environmentally unfriendly chemical solvents are used and released to the environment in this method. The reason for not using a melt processing method like extrusion or kneading in the past studies is that chitosan, like many other polysaccharides such as starch, has very low thermal stability and degrade prior to melting. Therefore, even if the melt processing method is more convenient and highly preferred for industrial production, its adaptation for polysaccharide-based materials remains very difficult. However, our recently published studies has demonstrated the successful use of an innovative melt processing method (internal mixer, extrusion,) as an alternative route to solution casting, for preparing materials based on thermoplastic chitosan. These promising thermoplastic materials, obtained by melt processing, have been the main topic of recent international projects, with partners from different countries Multiphase systems based on various renewable plasticizers have been elaborated and studied. Besides, different blends, and nano-biocomposites based on nanoclays, have been elaborated and fully analyzed. The initial consortium of this vast project was based on an international consortium (Canada, Australia, France). This project is currently ongoing and open, with new international academic partners (Mexico, Brazil and Spain).

  7. Elucidating the Structure-Activity Relationships of the Vasorelaxation and Antioxidation Properties of Thionicotinic Acid Derivatives

    Directory of Open Access Journals (Sweden)

    Virapong Prachayasittikul

    2010-01-01

    Full Text Available Nicotinic acid, known as vitamin B3, is an effective lipid lowering drug and intense cutaneous vasodilator. This study reports the effect of 2-(1-adamantylthionicotinic acid (6 and its amide 7 and nitrile analog 8 on phenylephrine-induced contraction of rat thoracic aorta as well as antioxidative activity. It was found that the tested thionicotinic acid analogs 6-8 exerted maximal vasorelaxation in a dose-dependent manner, but their effects were less than acetylcholine (ACh-induced nitric oxide (NO vasorelaxation. The vasorelaxations were reduced, apparently, in both NG-nitro-L-arginine methyl ester (L-NAME and indomethacin (INDO. Synergistic effects were observed in the presence of L-NAME plus INDO, leading to loss of vasorelaxation of both the ACh and the tested nicotinic acids. Complete loss of the vasorelaxation was noted under removal of endothelial cells. This infers that the vasorelaxations are mediated partially by endothelium-induced NO and prostacyclin. The thionicotinic acid analogs all exhibited antioxidant properties in both 2,2-diphenyl-1-picrylhydrazyl (DPPH and superoxide dismutase (SOD assays. Significantly, the thionicotinic acid 6 is the most potent vasorelaxant with ED50 of 21.3 nM and is the most potent antioxidant (as discerned from DPPH assay. Molecular modeling was also used to provide mechanistic insights into the vasorelaxant and antioxidative activities. The findings reveal that the thionicotinic acid analogs are a novel class of vasorelaxant and antioxidant compounds which have potential to be further developed as promising therapeutics.

  8. Prediction of anticancer property of bowsellic acid derivatives by quantitative structure activity relationship analysis and molecular docking study

    Directory of Open Access Journals (Sweden)

    Raghunath Satpathy

    2015-01-01

    Full Text Available Context: Boswellic acid consists of a series of pentacyclic triterpene molecules that are produced by the plant Boswellia serrata. The potential applications of Bowsellic acid for treatment of cancer have been focused here. Aims: To predict the property of the bowsellic acid derivatives as anticancer compounds by various computational approaches. Materials and Methods: In this work, all total 65 derivatives of bowsellic acids from the PubChem database were considered for the study. After energy minimization of the ligands various types of molecular descriptors were computed and corresponding two-dimensional quantitative structure activity relationship (QSAR models were obtained by taking Andrews coefficient as the dependent variable. Statistical Analysis Used: Different types of comparative analysis were used for QSAR study are multiple linear regression, partial least squares, support vector machines and artificial neural network. Results: From the study geometrical descriptors shows the highest correlation coefficient, which indicates the binding factor of the compound. To evaluate the anticancer property molecular docking study of six selected ligands based on Andrews affinity were performed with nuclear factor-kappa protein kinase (Protein Data Bank ID 4G3D, which is an established therapeutic target for cancers. Along with QSAR study and docking result, it was predicted that bowsellic acid can also be treated as a potential anticancer compound. Conclusions: Along with QSAR study and docking result, it was predicted that bowsellic acid can also be treated as a potential anticancer compound.

  9. Semi-synthetic ecdysteroids as gene-switch actuators: synthesis, structure-activity relationships, and prospective ADME properties.

    Science.gov (United States)

    Lapenna, Silvia; Dinan, Laurence; Friz, Jennifer; Hopfinger, Anton J; Liu, Jianzhong; Hormann, Robert E

    2009-01-01

    The ligand-inducible, ecdysteroid receptor (EcR) gene-expression system can add critical control features to protein expression in cell and gene therapy. However, potent natural ecdysteroids possess absorption, distribution, metabolism and excretion (ADME) properties that have not been optimised for use as gene-switch actuators in vivo. Herein we report the first systematic synthetic exploration of ecdysteroids toward modulation of gene-switch potency. Twenty-three semi-synthetic O-alkyl ecdysteroids were assayed in both a natural insect system (Drosophila B(II) cells) and engineered gene-switch systems in mammalian cells using Drosophila melanogaster, Choristoneura fumiferana, and Aedes aegypti EcRs. Gene-switch potency is maintained, or even enhanced, for ecdysteroids methylated at the 22-position in favourable cases. Furthermore, trends toward lower solubility, higher permeability, and higher blood-brain barrier penetration are supported by predicted ADME properties, calculated using the membrane-interaction (MI)-QSAR methodology. The structure-activity relationship (SAR) of alkylated ecdysteroids indicates that 22-OH is an H-bond acceptor, 25-OH is most likely an H-bond donor, and 2-OH and 3-OH are donors and/or acceptors in network with each other, and with the EcR. The strategy of alkylation points the way to improved ecdysteroidal actuators for switch-activated gene therapy. PMID:19065574

  10. Composition-structure-property-performance relationship inMn-substituted LiMn2O4

    Energy Technology Data Exchange (ETDEWEB)

    Horne, Craig R.; Richardson, Thomas J.; Gee, B.; Tucker, Mike; Grush, Melissa M.; Bergmann, Uwe; Striebel, Kathryn A.; Cramer, StephenP.; Reimer, Jeffrey A.; Cairns, Elton J.

    2001-03-09

    The spinel LiMn{sub 2}O{sub 4} has been extensively studied as a positive electrode active material in lithium rechargeable batteries. Partial substitution of Mn by another metal has also been the subject of recent study in an effort to improve the cycling performance. In general, the literature has shown that Mn substitution results in improved cycling stability at the expense of capacity (1,2). Resistance to the formation of tetragonal phase upon lithiation of the starting spinel (via a higher nominal Mn oxidation state in the substituted spinel) has been suggested as a mechanism for the improved performance. The degree of substitution is an important factor to optimize in order to minimize capacity loss and costs. The spectroscopic investigations on LiMn{sub 2}O{sub 4} described in the previous paper (LixMn2O4) confirmed that the cooperative Jahn-Teller effect (CJTE) from the [Mn{sup 3+}O{sub 6}] octahedra is the mechanism for the cubic to tetragonal phase transformation. The driving force for the CJTE is based upon the electronic structure, therefore changes in electronic structure should lead to changes in the phase behavior. The fact that the LiMn{sub 1.5}Ni{sub 0.5}O{sub 4} does not form tetragonal phase upon discharging (FUJI3, MUCK?), unlike the 100% Mn{sup 4+} spinel Li{sub 4}Mn{sub 5}O{sub 12} (THAC5), led to the hypothesis that an increased degree of covalency as a source for the behavior. An increased covalence would remove the driving force for the transformation, the increased electronic stability achieved in tetragonally-distorted [Mn{sup 3+}O{sub 6}] octahedra, due to a change in electron density and widening of the Mn 3d bands. The STH field is dependent upon the amount of unpaired spin density transferred between the magnetic (transition-metal) and diamagnetic ions through an intermittent oxygen ion, attributable to overlap and electron transfer effects. Therefore, the magnitude of the STH coupling constant reflects the degree of covalency (GESC, HUAN). In the case of LiMn{sub 2-y}Me{sub y}O{sub 4}, the STH coupling constant characterizes the amount of unpaired spin density transferred to the Li{sup +} from the Mn, Co, or Ni. Similarly, the La/Lb ratio of the Mn L-XES is sensitive to the amount of electron density at the Mn site as a higher ratio indicates that the Mn 3d{sub 5/2} level is more populated (GRUS1). An investigation into the effects of Mn-substitution on the electronic structure along with the ramifications to the phase behavior upon changing lithium content was carried out. To accomplish this, a set of LiMn{sub 2-y}Me{sub y}O{sub 4} with Me = Li, Co, or Ni over a range of y were synthesized, characterized, and subjected to changes in lithium content by various techniques.

  11. Structure-property relationship in aliphatic polyamide/polyaniline surface layered composites

    International Nuclear Information System (INIS)

    Highlights: ? Synthesis of surface conducting polymers based on aliphatic polyamides and polyaniline. ? The study revealed the layered structure of the surface conductive composites. ? Different dielectric relaxation processes were found as a function of doping agent and polyaniline oxidation state. ? Conductivity value (10-4-10-11 S cm-1) enables the use of such composites as antistatic/electrostatic discharge materials. - Abstract: Conducting polymer composite films based on different aliphatic polyamides (PA) (PA-6, PA-11 and PA-12) have been synthesized by in situ aniline polymerization inside a surface layer of the PA host matrix. Dielectric permittivity and dielectric loss of these films are explained in terms of the interfacial polarization. The real part of permittivity is found to be higher in the PA/polyaniline (PANI) composite films than in the virgin PA polymer matrix. Such behaviour is attributed to the interaction between PA and PANI molecular chains and to the conductivity increase after the aniline polymerization. The performed confocal Raman spectrometry and X-ray diffraction studies also confirmed the presence of interactions between PA and PANI molecular chains.

  12. Structure-property-relationship of p-toluidinium tetrachloromercurate(II)

    Energy Technology Data Exchange (ETDEWEB)

    Dinesh, E-mail: phy.dinesh.ap@gmail.com [Department of Physics, Govt. G.M. Science College, Jammu -180006 (India); Kumar, Mukesh [School of Physical Sciences, Banasthali University, Banasthali, Rajasthan -304022 (India); Dalela, S. [Department of Pure and Applied Physics, University of Kota, Kota, Rajasthan -324005 (India)

    2014-04-24

    The single crystals of p-toluidinium tetrachloromercurate(II) hybrid materials have been grown with perfect crystal of size 0.35 0.30 0.27 mm. The hybrid material is exposed to X-rays for 3D intensity data which is used to refine the crystal structure upto reliability-factor of 0.034. The phenyl ring has planar conformation with skeletal torsion angle of 0.003(6) and the aromatic ring (C1-C6) forms an angle of 78.7(1) to the plane of inorganic layer. The N-H...Cl hydrogen bonded tetramer pattern is observed in p-toluidinium tetrachloromercurate(II) and the two tetramer layers are separated by a distance of 3.925(6) and the minimum distance between two mercury atoms is 4.112(1) which is quite larger for any metallophilic interaction. The inorganic layers form zig-zag ribbons which are separated by a distance of 12.987(5).

  13. Structure-property-relationship of p-toluidinium tetrachloromercurate(II)

    International Nuclear Information System (INIS)

    The single crystals of p-toluidinium tetrachloromercurate(II) hybrid materials have been grown with perfect crystal of size 0.35 0.30 0.27 mm. The hybrid material is exposed to X-rays for 3D intensity data which is used to refine the crystal structure upto reliability-factor of 0.034. The phenyl ring has planar conformation with skeletal torsion angle of 0.003(6) and the aromatic ring (C1-C6) forms an angle of 78.7(1) to the plane of inorganic layer. The N-H...Cl hydrogen bonded tetramer pattern is observed in p-toluidinium tetrachloromercurate(II) and the two tetramer layers are separated by a distance of 3.925(6) and the minimum distance between two mercury atoms is 4.112(1) which is quite larger for any metallophilic interaction. The inorganic layers form zig-zag ribbons which are separated by a distance of 12.987(5)

  14. Excited States and photodebromination of selected polybrominated diphenyl ethers: computational and quantitative structure--property relationship studies.

    Science.gov (United States)

    Luo, Jin; Hu, Jiwei; Wei, Xionghui; Li, Lingyun; Huang, Xianfei

    2015-01-01

    This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π-σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C-Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for a quantitative structure-property relationship (QSPR) study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV) and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination. PMID:25569092

  15. Structure property relationship of biological nano composites studies by combination of in-situ synchrotron scattering and mechanical tests

    International Nuclear Information System (INIS)

    Biological materials represent hierarchical nano fibre composites with complicated morphology and architecture varying on the nm level. The mechanical response of those materials is influenced by many parameters like chemical composition and crystal structure of constituents, preferred orientation, internal morphology with specific sizes of features etc. In-situ wide-angle x-ray scattering (WAXS) combined with mechanical tests provide a unique means to evaluate structural changes in biological materials at specific stages of tensile experiments. In this way it is possible to identify distinct architectural/compositional elements responsible for specific mechanical characteristics of the biological materials. In this thesis, structure-property relationship is analyzed using in-situ WAXS in the tissues of Picea abies, coir fibre, bacterial cellulose and cellulose II based composites. The experiments were performed at the beamline ID01 of European synchrotron radiation facility in Grenoble, France. The tissues were strained in a tensile stage, while the structural changes were monitored using WAXS. Complex straining procedures were applied including cyclic straining. One of the main goals was to understand the stiffness recovery and strain hardening effects in the tissues. The results demonstrate that, in all cellulosics, the orientation of the cellulose crystallites is only the function of the external strain while the stiffness depends on the specific stage of the tensile experiment. Whenever the strain is increased, the tissues exhibit stiffness equal or larger than the initial one. The recovery of the mechanical function is attributed to the molecular mechanistic effects operating between the crystalline domains of the cellulose. (author)

  16. Predicting the melting points of ionic liquids by the Quantitative Structure Property Relationship method using a topological index

    International Nuclear Information System (INIS)

    Highlights: • A general topological index was proposed based on atom characters and position. • The topological index was extended for predicting melting points of ionic liquids. • A topological index was generated from anion and cation. -- Abstract: A Quantitative Structure Property Relationship (QSPR) model was developed to predict the melting points of ionic liquids (ILs) with diverse classes of cations and anions. The QSPR model was based on the general topological index (TI) proposed in our previous work. The TI was successfully used for the prediction of the decomposition temperature of ILs and the toxicity of ILs in acetylcholine esterase and Leukemia Rat Cell Line. ILs are a class of molten salts which are composed entirely of cations and anions, therefore the descriptors for ILs are generally calculated from cations and anions separately and the interaction between them is neglected. In this study, besides the two sets of TIs generated from cations and anions, a third TI was used to depict the interaction of anions and cations. The QSPR model is on the base of eight kinds of ILs, which are imidazolium, benzimidazolium, pyridinium, pyrrolidinium, ammonium, sulfonium, triazolium and guanidinium. The regression coefficient (R2) and the overall average absolute deviation (AAD) are 0.778 and 7.20%, respectively

  17. Relationships between soil properties and community structure of soil macroinvertebrates in oak-history forests along an acidic deposition gradient

    Energy Technology Data Exchange (ETDEWEB)

    Kuperman, R.G. [Argonne National Lab., IL (United States). Environmental Assessment Div.

    1996-02-01

    Soil macroinvertebrate communities were studied in ecologically analogous oak-hickory forests across a three-state atmospheric pollution gradient in Illinois, Indiana, and Ohio. The goal was to investigate changes in the community structure of soil fauna in study sites receiving different amounts of acidic deposition for several decades and the possible relationships between these changes and physico-chemical properties of soil. The study revealed significant differences in the numbers of soil animals among the three study sites. The sharply differentiated pattern of soil macroinvertebrate fauna seems closely linked to soil chemistry. Significant correlations of the abundance of soil macroinvertebrates with soil parameters suggest that their populations could have been affected by acidic deposition in the region. Abundance of total soil macroinvertebrates decreased with the increased cumulative loading of acidic deposition. Among the groups most sensitive to deposition were: earthworms gastropods, dipteran larvae, termites, and predatory beetles. The results of the study support the hypothesis that chronic long-term acidic deposition could aversely affect the soil decomposer community which could cause lower organic matter turnover rates leading to an increase in soil organic matter content in high deposition sites.

  18. Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors.

    Science.gov (United States)

    Pereira, Florbela; Latino, Diogo A R S; Aires-de-Sousa, Joao

    2011-11-18

    Quantitative structure-property relationships (QSPRs) were investigated for the estimation of the Mayr electrophilicity parameter using a data set of 64 compounds, all currently available uncharged electrophiles in Mayr's Database of Reactivity Parameters. Three collections of empirical descriptors were employed, from Dragon, Adriana.Code, and CDK. Models were built with multilinear regressions, k nearest neighbors, model trees, random forests, support vector machines (SVMs), associative neural networks, and counterpropagation neural networks. Quantum chemical descriptors were calculated with density functional theory (DFT) methods and incorporated in QSPR models. The best results were achieved with SVM using seven empirical and DFT descriptors; an R(2) of 0.92 was obtained for the test set (21 compounds). The final seven descriptors were the Parr electrophilicity index, ε(LUMO), hardness, and four CDK descriptors (FNSA-3, ATSc5, Kier2, and nAtomLAC). Screening of correlations between individual descriptors and Mayr electrophilicity revealed the highest absolute value of correlation for DFT ε(LUMO) (R = -0.82) and comparable correlations for some empirical descriptors, e.g., Dragon's folding degree index (R = -0.80), Kier flexibility index (R = -0.78), and Kier S2K index (R = -0.78). High correlations were observed in the training set between reactivity descriptors calculated by the PM6 semiempirical and DFT methods (R = 0.96 for ε(LUMO) and 0.94 for the electrophilicity index). PMID:21970444

  19. 2D Quantitative Structure-Property Relationship Study of Mycotoxins by Multiple Linear Regression and Support Vector Machine

    Directory of Open Access Journals (Sweden)

    Fereshteh Shiri

    2010-08-01

    Full Text Available In the present work, support vector machines (SVMs and multiple linear regression (MLR techniques were used for quantitative structure–property relationship (QSPR studies of retention time (tR in standardized liquid chromatography–UV–mass spectrometry of 67 mycotoxins (aflatoxins, trichothecenes, roquefortines and ochratoxins based on molecular descriptors calculated from the optimized 3D structures. By applying missing value, zero and multicollinearity tests with a cutoff value of 0.95, and genetic algorithm method of variable selection, the most relevant descriptors were selected to build QSPR models. MLRand SVMs methods were employed to build QSPR models. The robustness of the QSPR models was characterized by the statistical validation and applicability domain (AD. The prediction results from the MLR and SVM models are in good agreement with the experimental values. The correlation and predictability measure by r2 and q2 are 0.931 and 0.932, repectively, for SVM and 0.923 and 0.915, respectively, for MLR. The applicability domain of the model was investigated using William’s plot. The effects of different descriptors on the retention times are described.

  20. On the Development and Use of Large Chemical Similarity Networks, Informatics Best Practices and Novel Chemical Descriptors towards Materials Quantitative Structure Property Relationships

    Science.gov (United States)

    Krein, Michael

    2011-01-01

    After decades of development and use in a variety of application areas, Quantitative Structure Property Relationships (QSPRs) and related descriptor-based statistical learning methods have achieved a level of infamy due to their misuse. The field is rife with past examples of overtrained models, overoptimistic performance assessment, and outright…

  1. The Relationship Satisfaction scale – Psychometric properties

    Directory of Open Access Journals (Sweden)

    Espen Røysamb

    2014-12-01

    Full Text Available The aim of this study was to establish the psychometric properties of the new Relationship Satisfaction (RS scale. Two population based samples were used: The Norwegian Mother and Child Cohort Study (MoBa, N=117,178 and The Quality of Life study (N=347. Convergent and discriminant validity was investigated in relation to the Quality of Marriage Index (QMI, the Satisfaction With Life Scale (SWLS, Relationship Satisfaction of partner, Big Five personality traits (IPIP50 and future relationship dissolution. The full scale with ten items (RS10 and a short version with five items (RS5 showed good psychometric properties. The scale has high internal and test-retest reliability and high structural, convergent, and discriminant validity. Measurement invariance across gender was established. Additionally, predictive validity was evidenced by prediction of future relationship dissolution. We conclude that the RS scale is highly useful as a generic measure of global relationship satisfaction.

  2. Structure-Activity Relationships of Novel Salicylaldehyde Isonicotinoyl Hydrazone (SIH) Analogs: Iron Chelation, Anti-Oxidant and Cytotoxic Properties

    OpenAIRE

    Potůčková, Eliška; Hrušková, Kateřina; Bureš, Jan; Kovaříková, Petra; Špirková, Iva A.; Pravdíková, Kateřina; Kolbabová, Lucie; Hergeselová, Tereza; Hašková, Pavlína; Jansová, Hana; Macháček, Miloslav; Jirkovská, Anna; Richardson, Vera; Lane, Darius J. R.; Kalinowski, Danuta S.

    2014-01-01

    Salicylaldehyde isonicotinoyl hydrazone (SIH) is a lipophilic, tridentate iron chelator with marked anti-oxidant and modest cytotoxic activity against neoplastic cells. However, it has poor stability in an aqueous environment due to the rapid hydrolysis of its hydrazone bond. In this study, we synthesized a series of new SIH analogs (based on previously described aromatic ketones with improved hydrolytic stability). Their structure-activity relationships were assessed with respect to their st...

  3. THE RELATIONSHIP BETWEEN INTERFACIAL STRUCTURES AND MAGNETIC PROPERTIES OF METALLIC MULTILAYERED FILMS, Mo/Co AND Ag/Co

    OpenAIRE

    A. Yamaguchi; Miyashita, H.; Kamemura, T.; Togawa, Y.; Yamamoto, R.

    1990-01-01

    The structural and magnetic properties of two different multilayer systems, Mo/Co and Ag/Co were investigated. The multilayered films were prepared by rf-magnetron sputtering. The saturation magnetization (Ms) of Mo/Co films decreases rapidly with decreasing modulation wave-lengths. Contrary to this result we have observed a slight increase of the Ms of Ag/Co. One of the reasons for the difference in the magnetic properties between two systems can be ascribed to the higher solid solubility of...

  4. Relationship of binding specificity and structural property of the technetium-99m complexes for tumor hypoxia and tumor angiogenesis imaging

    International Nuclear Information System (INIS)

    The growth of tumor requires nutrition and oxygen. Tumor cells will become hypoxic when the supply of oxygen is insufficient. Hypoxic tumor cells will not only resist radiation therapy and chemotherapy, but also induce angiogenesis for oxygen supply and for metastasis. Therefore, detection of tumor hypoxia and tumor angiogenesis with high sensitive radio labeled imaging agents is important. Hypoxic tumor cells may display some molecules as tumor markers for the specific binding with radiopharmaceuticals. Radiopharmaceuticals, unlike the non-radioactive drugs, are trace compounds in a given dosage. Due to the extreme low concentration, the non-specific accumulation of the radiotracers by blood cells and proteins, tissues, and organs can be even more serious compared to the non-radioactive drugs. The non-specific accumulation of the radiotracers can make the ratios of tumor/tissue (in terms of i.d.%/g) falling to the range of 2∼7 [1-2]. Non-specific binding of radiopharmaceuticals is common, but detailed studies on it are poor documented. This presentation reports the study of the relationship of non-specific accumulation and the structural property of two type of 99mTC labeled compounds: (a) 99mTc-(amineoxime) containing either 2-nitroimidazole (2-NI, as hypoxia tumor cells specific agents), or 4-nitro- imidazole (4-NI, as control), or aniline (as reference) groups; (b) 99mTc-(arginine-glycine- aspartic acid, RGD, as tumor angiogenesis specific agents) and 99mTc-(arginine-glycine- glutarmic acid, RGE, as control). The 99mTc-(amine-oxime) complexes, in addition to the 2-NI, 4-NI, and aniline groups, contain methyl-, ethyl-, propyl-, iso-butyl-, t-butyl-, phenyl-, and Benzyl- groups as well to make the radiotracers differing in structure and in lipophilicity , while the lipophilicity of a radiotracer plays an important role in non-specific cellular accumulation and protein binding, The results demonstrated that (1) the complex containing 2-NI showed specific accumulation to hypoxic cells, while those containing 4-NI and aniline did not; (2) among the 7 99mTc complexes containing 2-NI group, complex of greater lipophilicity showed higher level of non-specific cellular accumulation; (3) among the 99mTc complexes containing 2-NI, 4-NI, and aniline, the complexes with aniline group displayed greatest lipophilicity, greatest non-specific cellular uptake, and greatest serum protein binding. The 99mTc labeled RGD and RGE are similar in lipophilicity, but only the RGD has affinity to αvβ3 integrin proteins over expressing on tumor cells and exhibited 6 to 28 fold greater cellular accumulation than the RGE. However, the two labeled peptides, despite of the specific radioactivity, revealed identical accumulation in xenographed tumor, indicating non-specific uptake of the RGD in the tumor and non-specific binding to αvβ3 integrin proteins. These results implied that the non-specific accumulation and binding in vivo prevents a radiotracer reaching and binding to the target molecules of cancer cells. Therefore, besides binding specificity, non-specific effects of a compound is also an important aspect for consideration in designing effective radiopharmaceuticals for tumor imaging and therapy.

  5. Branched isomeric 1,2,3-triazolium-based ionic liquids: new insight into structure-property relationships.

    Science.gov (United States)

    Lartey, M; Meyer-Ilse, J; Watkins, J D; Roth, E A; Bowser, S; Kusuma, V A; Damodaran, K; Zhou, X; Haranczyk, M; Albenze, E; Luebke, D R; Hopkinson, D; Kortright, J B; Nulwala, H B

    2015-11-28

    A series of four isomeric 1,2,3-triazolium-based ionic liquids (ILs) with vary degree of branching were synthesized and characterized to investigate the effect of ion branching on thermal and physical properties of the resulting IL. It was found that increased branching led to a higher ionicity and higher viscosity. The thermal properties were also altered significantly and spectral changes in the near edge X-ray absorption fine structure (NEXAFS) spectra show that branching affects intermolecular interaction. While the ionicity and viscosity varying linearly with branching, the MDSC and NEXAFS measurements show that the cation shape has a stronger influence on the melting temperature and absorptive properties than the number of branched alkyl substituents. PMID:26486091

  6. A best​ comprehension about the toxicity of phenylsulfonyl carboxylates in Vibrio fischeri using quantitative structure activity/property relationship methods.

    Science.gov (United States)

    de Melo, Eduardo Borges; Martins, João Paulo Athaíde; Miranda, Eduardo Hösel; Ferreira, Márcia Miguel Castro

    2016-03-01

    Aromatic sulfones comprise a class of chemicals used in agrochemical and pharmaceutical industries and as floatation and extractant agents in petrochemical and metallurgy industries. In this study, new QSA(P)R studies were carried out to predict the toxicity against Vibrio fischeri of a set of 52 aromatic sulfones. The same approach was used to evaluate the relationship between these endpoint and the water solubility, another important environmental endpoint. The study resulted in models of good statistical quality and mechanistic interpretation with a possible correlation between the two endpoints, but the toxic effect is also likely to depend on other physicochemical properties. The use of the PLS2, a method not commonly used in QSA(P)R studies, also produced models of greater reliability, and the relationship between the two endpoints was reinforced to some degree. These results are useful for better understanding the process by which these compounds exert their environmental toxicity, thus aiding in the development of industrially useful compounds with less potential environmental damage. PMID:26551227

  7. Friction stir welding of thin-sheet, age-hardenable aluminum alloys: A study of process/structure/property relationships

    Science.gov (United States)

    Shukla, Alpesh Khushalchand

    Friction Stir Welding (FSW) is a relatively new joining process that, as a solid-state process, offers several advantages over conventional fusion welding. Although FSW has been used extensively for the joining of age-hardenable aluminum alloys, the detailed effects of process parameters on the microstructures and mechanical properties of these welds have not been studied, especially for thin-sheet alloys. The present study investigated the FSW of thin-sheet, age-hardenable aluminum alloys, including: the development and optimization of welding process parameters that produce high-integrity, defect-free welds; the systematic evaluation of the effect of the base metal microstructure, FSW process parameters, and corresponding weld zone thermal conditions on microstructure evolution across the weld zone; the analysis of FSW mechanical properties and fracture behavior; and the development of relationships between the process parameters, microstructure, properties, and fracture that allow the optimization of weld performance. Two alloy systems, viz., Al-Cu-Mg (2024) and Al-Cu-Li (2195) in naturally-aged and artificially-aged conditions, respectively, were studied. Process optimization in 1 mm thick 2024-T3 sheet resulted in superior properties versus those of FS welds in thick sheet and plate, and nearly 100% joint efficiency. Microstructures, hardness and tensile properties of FS welds in 2024-T3 exhibited a strong dependency on process parameters. The heat of welding promoted various weld zone microstructures that were produced via the dissolution of base metal GPB zones, the nucleation of GBP and GPB II, and the nucleation and coarsening of S phase. SZ hardness for 2024-T3 welds exhibited a strong, but unusual dependency on the FSW process parameters, which was related to different mechanisms related to GPB zone formation. The microstructures of FS welds in 1 mm thick 2195-T8 were generally insensitive to the FSW process parameters. For all weld heat inputs, FSW resulted in almost complete dissolution of the base metal strengthening phases T 1 and theta'' in the SZ and their partial dissolution in the HAZ, resulting in FSW hardness and tensile strength below that of the base metal and that were comparable to FSW weld properties obtained in thicker materials.

  8. Structure property relationships in the ATi2O4 (A=Na, Ca) family of reduced titanates

    International Nuclear Information System (INIS)

    Reduced titanates in the ATi2O4 (A=Li, Mg) spinel family exhibit a variety of interesting electronic and magnetic properties, most notably superconductivity in the mixed-valence spinel, Li1+x Ti2-x O4. The sodium and calcium analogs, NaTi2O4 and CaTi2O4, each differ in structure, the main features of which are double rutile-type chains composed of edge-sharing TiO6 octahedra. We report for the first time, the properties and band structures of these two materials. XANES spectroscopy at the Ti K-edge was used to probe the titanium valence. The absorption edge position and the pre-edge spectral features observed in the XANES data confirm the assignment of Ti3+ in CaTi2O4 and mixed-valence Ti3+/Ti4+ in NaTi2O4. Temperature-dependent resistivity and magnetic susceptibility studies are consistent with the classification of both NaTi2O4 and CaTi2O4 as small band-gap semiconductors, although changes in the high-temperature magnetic susceptibility of CaTi2O4 suggest a possible insulator-metal transition near 700 K. Band structure calculations agree with the observed electronic properties of these materials and indicate that while Ti-Ti bonding is of minimal importance in NaTi2O4, the titanium atoms in CaTi2O4 are weakly dimerized at room temperature. -- Graphical abstract: Normalized titanium K-edge XANES spectra confirm mixed-valence for NaTi2O4 with an edge energy intermediate between Ti3+ oxides such as CaTi2O4, MgTi2O4 and Ti2O3, and Ti4+ containing oxides such as TiO2

  9. Synthesis, growth, vibrational spectral investigations and structure-property relationship of an organic NLO crystal: 3,4-Dimethoxy chalcone

    Science.gov (United States)

    Alen, S.; Sajan, D.; Joseph, Lynnette; Chaitanya, K.; Shettigar, Venkataraya; Jothy, V. Bena

    2015-09-01

    3,4-Dimethoxy chalcone, a nonlinear optical material, was synthesized and noncentro symmetric single crystals were grown in solution by slow evaporation technique. Thermal analysis such as DSC revealed a good thermal stability of 3,4-dimethoxy chalcone. The FT-IR and FT-Raman spectral studies were carried out to investigate the structural properties of the title compound. The molecular orbitals and natural bond analysis of this material were calculated by Density Functional Theory calculations. The second harmonic conversion efficiency was determined using the Kurtz powder technique, which is 8 times that of urea.

  10. Study on the structure-properties relationship of natural rubber/SiO2 composites modified by a novel multi-functional rubber agent

    Directory of Open Access Journals (Sweden)

    S. Y. Yang

    2014-06-01

    Full Text Available Vulcanization property and structure-properties relationship of natural rubber (NR/silica (SiO2 composites modified by a novel multi-functional rubber agent, N-phenyl- N'-(γ-triethoxysilane-propyl thiourea (STU, are investigated in detail. Results from the infrared spectroscopy (IR and X-ray photoelectron spectroscopy (XPS show that STU can graft to the surface of SiO2 under heating, resulting in a fine-dispersed structure in the rubber matrix without the connectivity of SiO2 particles as revealed by transmission electron microscopy (TEM. This modification effect reduces the block vulcanization effect of SiO2 for NR/SiO2/STU compounds under vulcanization process evidently. The 400% modulus and tensile strength of NR/SiO2/STU composites are much higher than that of NR/SiO2/TU composites, although the crystal index at the stretching ratio of 4 and crosslinking densities of NR/SiO2 composites are almost the same at the same dosage of SiO2. Consequently, a structure-property relationship of NR/SiO2/STU composites is proposed that the silane chain of STU can entangle with NR molecular chains to form an interfacial region, which is in accordance with the experimental observations quite well.

  11. Structure-Processing-Property Relationships at the Fiber-Matrix Interface in Electron-Beam Cured Composite Materials

    Energy Technology Data Exchange (ETDEWEB)

    Janke, C.J.

    1998-11-01

    The objective of this project was to characterize the properties of the resin and the fiber- resin interface in electron beam cured materials by evaluating several structural and processing parameters. The Oak Ridge National Laboratory (ORNL) has recently determined that the interlaminar shear strength properties of electron beam cured composites were 19-28% lower than for autoclave cured composites. Low interlaminar shear strength is widely acknowledged as the key barrier to the successfid acceptance and implementation of electron beam cured composites in industry. In this project we found that simple resin modification and process improvements are unlikely to substantially improve the interlaminar shear strength properties of electron beam cured composites. However, sizings and coatings were shown to improve these properties and there appears to be significant potential for further improvement. In this work we determined that the application of epoxy-based, electron beam compatible sizings or coatings onto surface- treated, unsized carbon fibers improved the composite interlaminar shear strength by as much as 55% compared to composites fabricated from surface-treated, unsized carbon fibers and 11 YO compared to composites made from surface-treated, GP sized carbon fibers. This work has identified many promising pathways for increasing the interlaminar shear strength of electron beam cured composites. As a result of these promising developments we have recently submitted a U.S. Department of Energy-Energy Research (DOE-ER) sponsored Laboratory Technical Research-Cooperative Research and Development Agreement (LTR- CRADA) proposal entitled, "Interracial Properties of Electron Beam Cured Composites", to continue this work. If funded, ORNL will lead a 3-year, $2.6 million effort involving eight industrial partners, NASA-Langley, and the U.S. Air Force. The principal objective of this CRADA is to significantly improve the interracial properties of carbon-fiber-reinforced composites beyond the current state-of-the art electron beam cured composites for use in several DOE, DoD, and industrial applications. In addition, several papers from this Laboratory Director's Research and Development (LDRD) project will be submitted to the Society for the Advancement of Materials and Process Engineering for oral presentations and publications.

  12. Relationship between the coprecipitation mechanism, doping structure and physical properties of Zn1-xCoxS nanocrystallites

    International Nuclear Information System (INIS)

    Zn1-xCoxS nanocrystallites synthesized by the coprecipitation method have been studied. X-ray powder diffraction analysis shows that the solid solubility limit of sphalerite Zn1-xCoxS can reach x = 16.4%. It is found that when the Co2+ percentage in the starting solution (Co:(Co+Zn)solution) is less than 15% only 20% of Co2+ ions can be coprecipitated. Otherwise, around 50% of Co2+ ions will be effectively coprecipitated. The surface exchange experiments and the optical absorption characteristics reveal that Co2+ ions are in the form of internal dopants and substitute for tetrahedral Zn sites. Further optical and magnetic measurements indicate significant differences for samples with different coprecipitation ratios. Distorted lattice structure and low temperature super-paramagnetism are observed for high coprecipitation ratio samples, while a crystallized structure with high photoluminescence efficiency and abnormal effective magnetic moment (3.3 ?B/Co) are found in low coprecipitation ratio samples. A mechanism relating to different nucleation and crystal growth kinetics in two coprecipitation regions has been proposed to accommodate the differences in structural and physical properties of Zn1-xCoxS nanocrystallites

  13. Influence of filler metals and welding techniques on the structureproperty relationships of Inconel 718 and AISI 316L dissimilar weldments

    International Nuclear Information System (INIS)

    Highlights: Effect of filler metals on the weldability of Inconel 718 and AISI 316L. Detailed structureproperty relationships of the dissimilar weldments. Improved strength and toughness at ambient room temperatures. - Abstract: In the present investigation, an attempt has been made to weld the precipitation hardened Nickel based super alloy Inconel 718 and austenitic stainless steel AISI 316L using Continuous Current Gas Tungsten Arc Welding (CCGTAW) and Pulsed Current Gas Tungsten Arc Welding (PCGTAW) process employing ER2553 and ERNiCu-7 fillers. Microstructure examination using optical and SEM analysis clearly witnessed the formation of unmixed zone at the Heat Affected Zone (HAZ) of Inconel 718 for all the joints. The studies showed the absence of deleterious phases in the CCGTA and PCGTA weldments employing ERNiCu-7. Tensile studies corroborated that the fracture occurred at the parent metal of AISI 316L in all the cases. It was inferred from the present study that PCGTA weldments employing ERNiCu-7 exhibited better metallurgical and mechanical properties. This study articulated the effect of filler metals on the structureproperty relationships of the weldments

  14. Theoretical study of the structure-properties relationship in new class of 2,5-di(2-thienyl)pyrrole compounds.

    Science.gov (United States)

    zdemir Kart, Sevgi; Ebru Tanbo?a, A; Soyleyici, Hakan Can; Ak, Metin; Kart, Hasan Hseyin

    2015-02-25

    Detailed studies of the structure-property relationships for conductive polymers are important for the proper understanding of the impact of morphological details on chemical and physical properties. This understanding is necessary for the development of realistic theoretical models. The particular cases of thienyl pyrroles are described. Ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) calculations with the basis set of 6-31G(d) are performed to determine the molecular structural properties and to calculate FT-IR and NMR spectrum of the title molecule. Moreover, assignments of the vibrational modes are made on the basis of potential energy distribution (PED). Furthermore, the correlations between the observed and calculated frequencies are found to be in good agreement with each other as well as the correlation of the NMR data. A comparison of the experimental and theoretical calculations can be very useful in making correct assignment and understanding the properties and molecular structure relations. PMID:25305609

  15. Predicting equilibrium vapour pressure isotope effects by using artificial neural networks or multi-linear regression - A quantitative structure property relationship approach.

    Science.gov (United States)

    Parinet, Julien; Julien, Maxime; Nun, Pierrick; Robins, Richard J; Remaud, Gerald; Höhener, Patrick

    2015-09-01

    We aim at predicting the effect of structure and isotopic substitutions on the equilibrium vapour pressure isotope effect of various organic compounds (alcohols, acids, alkanes, alkenes and aromatics) at intermediate temperatures. We attempt to explore quantitative structure property relationships by using artificial neural networks (ANN); the multi-layer perceptron (MLP) and compare the performances of it with multi-linear regression (MLR). These approaches are based on the relationship between the molecular structure (organic chain, polar functions, type of functions, type of isotope involved) of the organic compounds, and their equilibrium vapour pressure. A data set of 130 equilibrium vapour pressure isotope effects was used: 112 were used in the training set and the remaining 18 were used for the test/validation dataset. Two sets of descriptors were tested, a set with all the descriptors: number of(12)C, (13)C, (16)O, (18)O, (1)H, (2)H, OH functions, OD functions, CO functions, Connolly Solvent Accessible Surface Area (CSA) and temperature and a reduced set of descriptors. The dependent variable (the output) is the natural logarithm of the ratios of vapour pressures (ln R), expressed as light/heavy as in classical literature. Since the database is rather small, the leave-one-out procedure was used to validate both models. Considering higher determination coefficients and lower error values, it is concluded that the multi-layer perceptron provided better results compared to multi-linear regression. The stepwise regression procedure is a useful tool to reduce the number of descriptors. To our knowledge, a Quantitative Structure Property Relationship (QSPR) approach for isotopic studies is novel. PMID:25559176

  16. Quantitative structure-property relationship study of n-octanol-water partition coefficients of some of diverse drugs using multiple linear regression

    International Nuclear Information System (INIS)

    A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structures of 150 drug organic compounds to their n-octanol-water partition coefficients (log Po/w). Molecular descriptors derived solely from 3D structures of the molecular drugs. A genetic algorithm was also applied as a variable selection tool in QSPR analysis. The models were constructed using 110 molecules as training set, and predictive ability tested using 40 compounds. Modeling of log Po/w of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR). Four descriptors for these compounds molecular volume (MV) (geometrical), hydrophilic-lipophilic balance (HLB) (constitutional), hydrogen bond forming ability (HB) (electronic) and polar surface area (PSA) (electrostatic) are taken as inputs for the model. The use of descriptors calculated only from molecular structure eliminates the need for experimental determination of properties for use in the correlation and allows for the estimation of log Po/w for molecules not yet synthesized. Application of the developed model to a testing set of 40 drug organic compounds demonstrates that the model is reliable with good predictive accuracy and simple formulation. The prediction results are in good agreement with the experimental value. The root mean square error of prediction (RMSEP) and square correlation coefficient (R2) for MLR model were 0.22 and 0.99 for the prediction set log Po/w

  17. A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods

    Directory of Open Access Journals (Sweden)

    Sarkhosh Maryam

    2012-05-01

    Full Text Available Abstract A quantitative structure-property relationship (QSPR study is suggested for the prediction of retention times of volatile organic compounds. Various kinds of molecular descriptors were calculated to represent the molecular structure of compounds. Modeling of retention times of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR and artificial neural network (ANN. The stepwise regression was used for the selection of the variables which gives the best-fitted models. After variable selection ANN, MLR methods were used with leave-one-out cross validation for building the regression models. The prediction results are in very good agreement with the experimental values. MLR as the linear regression method shows good ability in the prediction of the retention times of the prediction set. This provided a new and effective method for predicting the chromatography retention index for the volatile organic compounds.

  18. Molecular structure-optical property relationships of 1,3-bis (4-methoxyphenyl) prop-2-en-1-one: A DFT and TD-DFT investigation

    Science.gov (United States)

    Ghomrasni, S.; Aribi, I.; Ayachi, S.; Haj Said, A.; Alimi, K.

    2015-08-01

    Some fundamental properties of the 1,3-bis (4-methoxyphenyl) prop-2-en-1-one, as functional monomer, are measured as well as calculated. The combined results are used for modeling and predicting monomer structure-property relationships. Thus, theoretical calculations based on Density Functional Theory (DFT) and its Time-Dependent counterpart (TD-DFT) are performed to evaluate the vibrational frequencies [IR and Raman], magnetic shielding for nuclear magnetic resonance [1H and 13C NMR], electronic and optical properties of the studied material, respectively. The DFT/TD-DFT at B3LYP with 6-31G(d,p), 6-31G(d) and 3-21G(d) were employed to choose appropriate basis set that provides a more accurate molecular-property description. The simulated spectra are found to agree well, in shape, position, and relative intensity of peaks, with the available experimental measurements. In addition, frontier molecular orbitals, Mullikan charge and electron spin density distributions are carried out. Our results highlight the use of predictive calculations to provide an in-depth understanding evidence of the electrochemically-initiated monomer reactivity.

  19. Quantitative structure-property relationship studies for collision cross sections of 579 singly protonated peptides based on a novel descriptor as molecular graph fingerprint (MoGF)

    International Nuclear Information System (INIS)

    Aiming at ion mobility spectrometry (IMS), computer-assisted ion mobility prediction (CAIMP) has been recently developed to simulate and predict diverse IMS behaviors in assistance of mathematics and computer science. Of that, quantitative structure-property relationship (QSPR) plays a vital role, dedicating to predict properties of unknown samples by creating statistical model based on known samples. In QSPR, the key lies in how to transform structural characteristics of target compounds into a group of numerical codes. In consideration that future IMS applications may mainly focus on intricate drug/biological systems, a novel molecular structural characterization method referring to molecular graphic fingerprint (MoGF) is proposed in this paper. In MoGF approach, radical distribution function is employed to map intrinsic interatomic correlations into a coordinate system according to a reasonable sampling interval, thus forming the characteristic graph curve which is rich in information on molecular structural characteristics, possessing of great merits in easy calculation, independent of experiments, large information contents, explicit structural meanings and intuitive expressions, etc. Consequently, MoGF is utilized to QSPR studies on 579 singly protonated peptide collision cross sections, and the constructed partial least square (PLS) regression model is confirmed to be robust and predictable by rigorous both internal and external validations, with statistics as r2 = 0.991, q2 = 0.990, RMSEE = 5.526, RMSCV = 5.572, qext2=0.990, rext2=0.990, r0,ext2=0.990, r0,ext'2=0.990, k = 1.003, k' = 0.996 and RMSEP = 5.561, respectively

  20. Using quantitative structural property relationships, chemical fate models, and the chemical partitioning space to investigate the potential for long range transport and bioaccumulation of complex halogenated chemical mixtures.

    Science.gov (United States)

    Gawor, Anya; Wania, Frank

    2013-09-01

    Some substances are mixtures of very large number of constituents which vary widely in their properties, and thus also in terms of their environmental fate and the hazard that they may pose to humans and the environment. Examples of such substances include industrial chemicals such as the chlorinated paraffins, technical pesticides such as toxaphene, and unintended combustion side products, such as mixed halogenated dibenzo-p-dioxins and dibenzofurans. Here we describe a simple graphical superposition method that could precede a more detailed hazard assessment for such substances. First, partitioning and degradation properties for each individual constituent of a mixture are estimated with high-throughput quantitative structure-property relationships. Placed in a chemical partitioning space, i.e. a coordinate system defined by two partitioning coefficients, the mixtures appear as 'clouds'. When model-derived hazard assessment metrics, such as the potential for bioaccumulation and long range transport, are superimposed on these clouds, the resulting maps identify the constituents with the highest value for a particular parameter and thus potentially the greatest hazard. The maps also indicate transparently how the potential for long range transport and bioaccumulation is dependent on structural attributes, such as chain length, and the degree and type of halogenation. In contrast to previous approaches, in which the mixture is represented by a single set of properties or those of a few selected constituents, the whole range of environmental fate behaviors displayed by the constituents of a mixture are being considered. The approach is illustrated with three sets of chemical substances. PMID:23831855

  1. Quantitative structure-property relationship study of n-octanol-water partition coefficients of some of diverse drugs using multiple linear regression

    Energy Technology Data Exchange (ETDEWEB)

    Ghasemi, Jahanbakhsh [Chemistry Department, Faculty of Sciences, Razi University, Kermanshah (Iran, Islamic Republic of)], E-mail: Jahan.ghasemi@gmail.com; Saaidpour, Saadi [Chemistry Department, Faculty of Sciences, Razi University, Kermanshah (Iran, Islamic Republic of)

    2007-12-05

    A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structures of 150 drug organic compounds to their n-octanol-water partition coefficients (log P{sub o/w}). Molecular descriptors derived solely from 3D structures of the molecular drugs. A genetic algorithm was also applied as a variable selection tool in QSPR analysis. The models were constructed using 110 molecules as training set, and predictive ability tested using 40 compounds. Modeling of log P{sub o/w} of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR). Four descriptors for these compounds molecular volume (MV) (geometrical), hydrophilic-lipophilic balance (HLB) (constitutional), hydrogen bond forming ability (HB) (electronic) and polar surface area (PSA) (electrostatic) are taken as inputs for the model. The use of descriptors calculated only from molecular structure eliminates the need for experimental determination of properties for use in the correlation and allows for the estimation of log P{sub o/w} for molecules not yet synthesized. Application of the developed model to a testing set of 40 drug organic compounds demonstrates that the model is reliable with good predictive accuracy and simple formulation. The prediction results are in good agreement with the experimental value. The root mean square error of prediction (RMSEP) and square correlation coefficient (R{sup 2}) for MLR model were 0.22 and 0.99 for the prediction set log P{sub o/w}.

  2. Crystal structure of hyperthermophilic esterase EstE1 and the relationship between its dimerization and thermostability properties

    Directory of Open Access Journals (Sweden)

    Koh Eunhee

    2007-07-01

    Full Text Available Abstract Background EstE1 is a hyperthermophilic esterase belonging to the hormone-sensitive lipase family and was originally isolated by functional screening of a metagenomic library constructed from a thermal environmental sample. Dimers and oligomers may have been evolutionally selected in thermophiles because intersubunit interactions can confer thermostability on the proteins. The molecular mechanisms of thermostabilization of this extremely thermostable esterase are not well understood due to the lack of structural information. Results Here we report for the first time the 2.1-Å resolution crystal structure of EstE1. The three-dimensional structure of EstE1 exhibits a classic α/β hydrolase fold with a central parallel-stranded beta sheet surrounded by alpha helices on both sides. The residues Ser154, Asp251, and His281 form the catalytic triad motif commonly found in other α/β hydrolases. EstE1 exists as a dimer that is formed by hydrophobic interactions and salt bridges. Circular dichroism spectroscopy and heat inactivation kinetic analysis of EstE1 mutants, which were generated by structure-based site-directed mutagenesis of amino acid residues participating in EstE1 dimerization, revealed that hydrophobic interactions through Val274 and Phe276 on the β8 strand of each monomer play a major role in the dimerization of EstE1. In contrast, the intermolecular salt bridges contribute less significantly to the dimerization and thermostability of EstE1. Conclusion Our results suggest that intermolecular hydrophobic interactions are essential for the hyperthermostability of EstE1. The molecular mechanism that allows EstE1 to endure high temperature will provide guideline for rational design of a thermostable esterase/lipase using the lipolytic enzymes showing structural similarity to EstE1.

  3. Self-organised nanocomposites from porous silicon. Evidence of the relationship between nano-scale structure and its electronic properties

    International Nuclear Information System (INIS)

    The composition study of the oxidized PS layer after Al-film coating has been shown by STM, STS (with tunnel I-V curves) and IR-spectroscopy to be the self-organized Si nanocrystallite. SixOy:SizOyAl or Si-nanocrystallite: SixOy nanocomposites. The electronic properties (tunnel current, capacity, differential capacity relaxation) are determined by the presence of Si-nanocrystallites with size of 2,5-4 nm, and band gap E=2,4-2,8 eV surrounded by the matrix consisting of SiO, SiO2, Si2O3 and SixOyAl nanooxides. (author)

  4. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts.

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-05-01

    An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic activity are compared side by side and strong evidence found that electronic effects, indicated by significant changes in Pt-Pt and Ru-Ru metal bond lengths at NP surface, and practically unrecognized so far atomic ensemble effects, indicated by distinct stacking of atomic layers near NP surface and prevalence of particular configurations of Pt and Ru atoms in these layers, contribute to the observed enhancement of the catalytic activity of PtxRu100-x alloy NPs at x ? 50. Implications of so-established relationships between the atomic structure and catalytic activity of Pt-Ru alloy NPs on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed NP structure studies to advancing science and technology of metallic NPs - exemplified. PMID:25874741

  5. Probing Carrier Transport and Structure-Property Relationship of Highly Ordered Organic Semiconductors at the Two-Dimensional Limit

    Science.gov (United States)

    Zhang, Yuhan; Qiao, Jingsi; Gao, Si; Hu, Fengrui; He, Daowei; Wu, Bing; Yang, Ziyi; Xu, Bingchen; Li, Yun; Shi, Yi; Ji, Wei; Wang, Peng; Wang, Xiaoyong; Xiao, Min; Xu, Hangxun; Xu, Jian-Bin; Wang, Xinran

    2016-01-01

    One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two dimensionally in the first few molecular layers near the dielectric interface. Although the mobility of bulk organic semiconductors has increased dramatically, direct probing of intrinsic charge transport in the two-dimensional limit has not been possible due to excessive disorders and traps in ultrathin organic thin films. Here, highly ordered single-crystalline mono- to tetralayer pentacene crystals are realized by van der Waals (vdW) epitaxy on hexagonal BN. We find that the charge transport is dominated by hopping in the first conductive layer, but transforms to bandlike in subsequent layers. Such an abrupt phase transition is attributed to strong modulation of the molecular packing by interfacial vdW interactions, as corroborated by quantitative structural characterization and density functional theory calculations. The structural modulation becomes negligible beyond the second conductive layer, leading to a mobility saturation thickness of only 3 nm . Highly ordered organic ultrathin films provide a platform for new physics and device structures (such as heterostructures and quantum wells) that are not possible in conventional bulk crystals.

  6. Composition and structure-property relationships of chromium-diboride/molybdenum-disulphide PVD nanocomposite hard coatings deposited by pulsed magnetron sputtering

    International Nuclear Information System (INIS)

    The composition and structure-property relationships of physical vapour deposited coatings containing mixtures of CrB2 and MoS2 are reported. The coatings were produced by pulsed magnetron sputtering of loosely-packed powder targets formed from a blend of chromium and boron powders, alloyed with 12.8, 18.9 and 24.0 atom percent MoS2. Results of coating characterisation (by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Auger electron spectroscopy and nanoindentation measurement of hardness and elastic modulus) revealed that increasing amounts of MoS2 produced the following effects: frustration of crystallisation and phase separation; a decrease in average grain sizes (from ?5.5 to ?4.3 nm) and a decrease in coating hardness (from ?15 to ?10 GPa). Scratch testing also showed that the load-bearing capability of coatings was altered; coatings possessing an intermediate concentration of MoS2 exhibited the best behaviour with no failure observed in mechanical testing, due to an optimal nanocomposite structure. The corrosion resistance (investigated by potentiodynamic polarisation tests) however tended to improve as more MoS2 was introduced. An investigation of the effects of generating an amorphous structure by adding Ti and C into Cr-B-MoS2 coatings revealed improved corrosion behaviour, which significantly exceeded that of uncoated stainless steel and CrB2-coated samples. (orig.)

  7. Metal Nanowires: Synthesis, Processing, and Structure-Property Relationships in the Context of Flexible Transparent Conducting Films

    Science.gov (United States)

    Rathmell, Aaron R.

    The demand for flat-panel televisions, e-readers, smart-phones, and touch-screens has been increasing over the past few years and will continue to increase for the foreseeable future. Each of these devices contains a transparent conductor, which is usually indium tin oxide (ITO) because of its high transparency and low sheet resistance. ITO films, however, are brittle, expensive, and difficult to deposit, and because of these problems, alternative transparent electrodes are being studied. One cheap and flexible alternative to ITO is films of randomly oriented copper nanowires. We have developed a synthesis to make long, thin, and well-dispersed copper nanowires that can be suspended in an ink and coated onto a substrate to make flexible transparent films. These films are then made conductive by annealing in a hydrogen atmosphere or by a solution processing technique that can be done in air at room temperature. The resulting flexible transparent conducting films display transparencies and sheet resistance values comparable to ITO. Since it is well known that copper oxidizes, we also developed a synthesis to coat the copper nanowires with a layer of nickel in solution. Our measurements indicated that copper nanowires would double their sheet resistance in 3 months, but the sheet resistance of cupronickel nanowire films containing 20 mole% nickel will double in about 400 years. The addition of nickel to the copper nanowires also gave the film a more neutral grey appearance. The nickel coating can also be applied to the copper nanowires after the film is formed via an electroless plating method. To further optimize the properties of our transparent conductors we developed a framework to understand how the dimensions and area coverage of the nanowires affect the overall film properties. To quantify the effect of length on the sheet resistance and transmittance, wires with different lengths but the same diameter were synthesized to make transparent conducting films and finite-difference time-domain calculations were used to determine the effect of the nanowire diameter on the film's transmittance. The experimental data and calculations were then incorporated into random resistor network simulations that demonstrated that wires with an aspect ratio of 400 or higher are required to make a network that transmits >90% of visible light while maintaining a sheet resistance below 100 O/sq-1. These properties, and the fact that copper and nickel are 1000 times more abundant than indium or silver, make copper and cupronickel nanowire films a promising alternative for the sustainable, efficient production of transparent conductors.

  8. Propertiesstructure relationship research on LiCaPO4:Eu2+ as blue phosphor for NUV LED application

    International Nuclear Information System (INIS)

    Graphical abstract: The graphical abstract shows the excitation and emission spectrum of LiCaPO4:Eu2+, and the CIE coordinates of LiCaPO4:Eu2+. The inset shows the photo of blue LED prepared by LiCaPO4:Eu2+ and NUV chip. It indicates that this phosphor can be excited by UV light and emit strong greenish-blue light. Highlights: Pure phase blue phosphors of LiCaPO4:Eu2+ with a hexagonal structure were first prepared via solid-state method. The crystallographic site of Eu2+ ion in the LiCaPO4 lattice was identified as 8-fold Ca2+ site. The phosphor exhibits excellent thermal stability and the corresponding mechanism was thermal assisted ionization. Bright and high color purity blue LED prototype based on LiCaPO4:Eu2+ phosphor was fabricated. -- Abstract: Blue-emitting phosphors of Eu2+-activated LiCaPO4 with a hexagonal structure were prepared via a conventional solid-state method. The XRD, PL spectra and thermal quenching were applied to characterize the phosphors. The crystallographic site of Eu2+ ion in the LiCaPO4 lattice was identified and discussed. The optimized LiCaPO4:0.03Eu2+ exhibits the bright greenish-blue emission with CIE coordinates of (0.119, 0.155) and a quantum efficiency of 52%. The critical energy-transfer distance was confirmed as ?18 by both calculated crystal structure method and experimental spectral method. The thermal stability of LiCaPO4:Eu2+ was evaluated by temperature-dependent PL spectra, and the thermal quenching mechanism was found to be thermal assisted ionization. Prototype blue LEDs with high color purity and good current stability were fabricated

  9. Relationship between structural and magnetic properties in (Ti,Fe)O2 powders obtained by mechanical milling

    International Nuclear Information System (INIS)

    Fe-doped TiO2 samples with different Fe content were prepared by mechanical alloying starting from TiO2 rutile and FeO. The samples were structurally and magnetically characterized by XRD, Mssbauer spectroscopy, X-ray absorption spectroscopy (XAS), AC-susceptibility and magnetization measurements. XAS results showed that Fe ions were incorporated into the rutile phase with oxygen coordination that was lower than that expected in this phase. The oxygen coordination number decreased with the increase of Fe2+ ions such as it was previously found in the milled samples of TiO2 doped with hematite. The RT Mssbauer spectra were reproduced using two paramagnetic interactions, one corresponding to Fe2+ (??0.87 mm/s) and the other to Fe3+ (??0.31 mm/s). Magnetometry measurements showed the presence of paramagnetic and ferromagnetic-like interactions at room temperature. Although saturation and coercivity of the ferromagnetic phase increased with iron, the effective magnetic moment per iron atom decreased, probably due to the precipitation of Fe rich antiferromagnetic structures.

  10. Variable range hopping in single-wall carbon nanotube thin films: a processing-structure-property relationship study.

    Science.gov (United States)

    Luo, Sida; Liu, Tao; Benjamin, Shermane M; Brooks, James S

    2013-07-01

    By varying the ultrasonication and ultracentrifugation conditions, single-walled carbon nanotube (SWCNT) dispersions with a broad range of SWCNT length and diameter (L = 342-3330 nm; d = 0.5-12 nm) were prepared and characterized by a preparative ultracentrifuge method (PUM) and dynamic light scattering (DLS) technique. The well-characterized dispersions were then fabricated into SWCNT thin films by spray coating. Combined optical, spectroscopic, and temperature-dependent electrical measurements were performed to study the effect of SWCNT structures on the charge transport behavior of SWCNT thin films. Regardless of SWCNT size in the dispersion and the thin film thickness, the three-dimensional variable range hopping (3D VRH) conduction model was found to be appropriate in explaining the temperature-dependent sheet resistance results for all SWCNT thin films prepared in this study. More importantly, with the SWCNT structural information determined by the PUM method, we were able to identify a strong correlation between the length of SWCNTs and the 3D VRH parameter T0, the Mott characteristic temperature. When the SWCNT length is less than ∼700 nm, the T0 of SWCNT thin films shows a drastic increase, but when the length is greater than ~700 nm, T0 is only weakly dependent on the SWCNT length. Under the framework of traditional VRH, we further conclude that the electron localization length of SWCNT thin films shows a similar dependence on the SWCNT length. PMID:23751088

  11. Quantitative Structure Property Relationship Modeling for Prediction of Retention Index for a Set of Some Organic Compounds

    Directory of Open Access Journals (Sweden)

    Mehdi Rahimi

    2012-06-01

    Full Text Available

    One of the most ubiquitous challenges of the scientists is the theoretical evaluation of experimental parameters to validate and improve their ability. Plant essential oils and their extracts have been greatly employed in folk medicine, food flavoring, fragrance and pharmaceutical industries. This work is a part of our comprehensive investigation to correlate the experimental and calculated retention indices (RI of the some organic compounds from K. Javidnia et al. The structures of all organic compounds were drawn into the HYPERCHEM program and optimized using semi-empirical AM1 method, applying a gradient limit of 0.01 kcal/Å as a stopping criterion for optimized structures prior to geometry optimization step. Then molecular descriptors were calculated for each compound by the DRAGON software on the minimal energy conformations. The Stepwise SPSS was used for the selection of the variables that resulted in the best fitted models. By molecular modeling and calculation of descriptors, four significant descriptors (XMOD, PCD, MATS2e, GATS2e related to the retention indices values of the essential oils, were identified. After the variables selection, the MLR method used for building the regression models. The statistical figures obtained by the proposed model are R2=0.989, RMSEP=53.08, REP =3.83 and SEP =54.94. In the final step, models generated were used to predict the retention index for a set of test compounds.

  12. Structure-Property Relationship of Layered Metal Oxide Phosphonate/Chitosan Nanohybrids for Transducer in Biosensing Device

    Science.gov (United States)

    De, Sriparna; Mohanty, Smita; Nayak, Sanjay Kumar

    2015-01-01

    A candid approach to analyze the performance characteristics of phenyl phosphonate-functionalized zirconium oxide and pure zirconium oxide (ZrO2) fillers reinforced chitosan nanocomposites and their suitability as a potential biomaterial for the development of transducer surface in biosensing device has been investigated in this communication. Functionalization of ZrO2 has been carried out using sulfophenylphosphonate which was confirmed using Fourier transform infrared spectrographs. The electrostatic intercalation of chitosan with filler particles was monitored using electrochemical impedance analyzer which exhibits lowest bulk resistance which is highly effective for ionic switching. Incorporation of zirconium sulfophenylphosphonate (ZrSP) the ionic conductivity of the chitosan film attained a value of 1.2 10-6 S/cm as compared to the unmodified one which is a prefeasibility work for the fabrication of biosensing platform. Variation in performance characteristics has been evaluated through morphological and thermal characterization. TGA and DSC analysis reveal that the thermal stability and decomposition temperature of the nanocomposites were improved by the addition of reinforcing filler particles. XRD and SEM and TEM results support the above assumption. The continuous alignment of the proton transfer channels of the nanocomposites was thoroughly investigated by AFM analysis which revealed phase morphology for improved enzyme entrapment. Further, surface functionalized nanofillers result considerable increment of mechanical properties in terms of elastic modulus and tensile stress.

  13. Structure-Property Relationships in Hydroxide-Exchange Membranes with Cation Strings and High Ion-Exchange Capacity.

    Science.gov (United States)

    Wang, Junhua; Gu, Shuang; Xiong, Ruichang; Zhang, Bingzi; Xu, Bingjun; Yan, Yushan

    2015-12-21

    A series of poly(2,4-dimethyl-1,4-phenylene oxide) hydroxide-exchange membranes (HEMs) with cation strings containing a well-defined number of cations (CS-n) and similar, high ion-exchange capacities are synthesized to investigate the effect of cation distribution on key HEM properties. As the number of cations on each string grows, the size of the ionic clusters increases from 10 to 55 nm. Well-connected ion pathways and a hydrophobic framework are observed for n≥4. The enhanced phase segregation increases the hydroxide conductivity from CS-1 to CS-6 (30 to 65 mS cm(-1) ) and suppresses the water uptake (from 143 % to 62 %). Moreover, molar hydroxide conductivities for CS-n membranes show two distinctive stages as n increases: ∼23 S cm(2)  mol(-1) for n≤3; and ∼34 cm(2)  mol(-1) for n≥4. PMID:26630241

  14. The relationship of physico-chemical properties and structure to the differential antiplasmodial activity of the cinchona alkaloids

    Directory of Open Access Journals (Sweden)

    Meyer David J

    2003-09-01

    Full Text Available Abstract Background The 8-amino and 9-hydroxy substituents of antimalarial cinchona alkaloids have the erythro orientation while their inactive 9-epimers are threo. From the X-ray structures a 90° difference in torsion angle between the N1-H1 and C9-O12 bonds in the two series is believed to be important. In order to kill the malaria parasite, alkaloids must cross the erythrocyte and parasite membranes to accumulate in the acid digestive vacuole where they prevent detoxication of haematin produced during haemoglobin breakdown. Methods Ionization constants, octanol/water distribution and haematin interaction are examined for eight alkaloids to explain the influence of small structural differences on activity. Results Erythro isomers have a high distribution ratio of 55:1 from plasma to the erythrocyte membrane, while for the more basic threo epimers this is only 4.5:1. This gives an increased transfer rate of the erythro drugs into the erythrocyte and thence into the parasite vacuole where their favourable conformation allows interaction with haematin, inhibiting its dimerization strongly (90 ± 7% and thereby killing the parasite. The threo compounds not only enter more slowly but are then severely restricted from binding to haematin by the gauche alignment of their N1-H1 and C9-O12 bonds. Confirmatory molecular models allowed measurement of angles and bond lengths and computation of the electronic spectrum of a quinine-haematin complex. Conclusion Differences in the antiplasmodial activity of the erythro and threo cinchona alkaloids may therefore be attributed to the cumulative effects of lipid/aqueous distribution ratio and drug-haematin interaction. Possible insights into the mechanism of chloroquine-resistance are discussed.

  15. Synthesis-atomic structure-properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt-Ru nanoalloy catalysts

    Science.gov (United States)

    Prasai, Binay; Ren, Yang; Shan, Shiyao; Zhao, Yinguang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian; Petkov, Valeri

    2015-04-01

    An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic activity are compared side by side and strong evidence found that electronic effects, indicated by significant changes in Pt-Pt and Ru-Ru metal bond lengths at NP surface, and practically unrecognized so far atomic ensemble effects, indicated by distinct stacking of atomic layers near NP surface and prevalence of particular configurations of Pt and Ru atoms in these layers, contribute to the observed enhancement of the catalytic activity of PtxRu100-x alloy NPs at x ~ 50. Implications of so-established relationships between the atomic structure and catalytic activity of Pt-Ru alloy NPs on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed NP structure studies to advancing science and technology of metallic NPs - exemplified.An approach to determining the 3D atomic structure of metallic nanoparticles (NPs) in fine detail and using the unique knowledge obtained for rationalizing their synthesis and properties targeted for optimization is described and exemplified on Pt-Ru alloy NPs of importance to the development of devices for clean energy conversion such as fuel cells. In particular, PtxRu100-x alloy NPs, where x = 31, 49 and 75, are synthesized by wet chemistry and activated catalytically by a post-synthesis treatment involving heating under controlled N2-H2 atmosphere. So-activated NPs are evaluated as catalysts for gas-phase CO oxidation and ethanol electro-oxidation reactions taking place in fuel cells. Both as-synthesized and activated NPs are characterized structurally by total scattering experiments involving high-energy synchrotron X-ray diffraction coupled to atomic pair distribution functions (PDFs) analysis. 3D structure models both for as-synthesized and activated NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modelling Sutton-Chen method. Models are refined against the experimental PDF data by reverse Monte Carlo simulations and analysed in terms of prime structural characteristics such as metal-to-metal bond lengths, bond angles and first coordination numbers for Pt and Ru atoms. Analysis indicates that, though of a similar type, the atomic structure of as-synthesized and respective activated NPs differ in several details of importance to NP catalytic properties. Structural characteristics of activated NPs and data for their catalytic activity are compared side by side and strong evidence found that electronic effects, indicated by significant changes in Pt-Pt and Ru-Ru metal bond lengths at NP surface, and practically unrecognized so far atomic ensemble effects, indicated by distinct stacking of atomic layers near NP surface and prevalence of particular configurations of Pt and Ru atoms in these layers, contribute to the observed enhancement of the catalytic activity of PtxRu100-x alloy NPs at x ~ 50. Implications of so-established relationships between the atomic structure and catalytic activity of Pt-Ru alloy NPs on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed NP structure studies to advancing science and technology of metallic NPs - exemplified. Electronic supplementary information (ESI) available: XRD patterns, TEM and 3D structure modelling methodology. See DOI: 10.1039/c5nr00800j

  16. Structure-property relationships of mullite-SiC-Al2O3–ZrO2 composites developed during carbothermal reduction of aluminosilicate minerals

    International Nuclear Information System (INIS)

    Evolution of SiC and ZrO2 in the matrix of Al2O3 or mullite have been reported to enhance a higher toughness, good thermal shock resistance (lowering thermal expansion and improving thermal conductivity) and improved creep resistance of composite materials. In this study, the structure-property relationships of mullite-Al2O3 matrix composites have been investigated in conjunction with the evolution of reinforcing phases such as SiC–ZrO2 by an economical heat treatment process called carbothermal reduction of inorganic minerals (Kaolinite, Andalusite, Zircon). The influence of starting materials in relation with the variation in molar ratio of C/SiO2 on the phase composition, microstructures, physical and mechanical properties have been studied. Light microscopy has been supplemented with scanning electron microscopy, XRD analysis, differential thermal and thermal gravity analysis to follow the structure-property relationships. The experimental results show that with increasing of C/SiO2 ratio in starting materials, very fine SiC whiskers have been formed in the microstructures. Moreover, the densification and strength are considerable higher for ZrO2 + SiC containing composites in comparison to that of only SiC added ones. Furthermore, it has been found that the appropriate ratio of C/SiO2 with the associated firing temperature to develop a higher densification and SiC crystallization have been related to the 3.5, 1550 °C for kaolinite, 3.5, 1450 °C for zircon and 5.5, 1600 °C for andalusite containing composite samples, respectively. - Highlights: • In-situ formation of SiC whiskers in matrix of alumina + mullite composites. • Advantage of availability, abundance and economical for starting materials. • Lack of environmental problems in comparable of utilization of whiskers directly. • A mixture of coke and alumina as a protective layer instead of inert atmosphere. • Fabrication of advanced materials for high temperature applications

  17. Structure-activity relationships of poly(L-lysines): effects of pegylation and molecular shape on physicochemical and biological properties in gene delivery.

    Science.gov (United States)

    Mnnist, Marjo; Vanderkerken, Sylvie; Toncheva, Veska; Elomaa, Matti; Ruponen, Marika; Schacht, Etienne; Urtti, Arto

    2002-09-18

    The influence of shape, molecular weight and pegylation of linear, grafted, dendritic and branched poly-L-lysines on their DNA delivery properties were investigated. DNA binding, condensation, complex size and morphology, cell uptake and transfection efficiency were determined. Most polylysines condense DNA, linear polymers being more efficient than most dendritic ones. At low molecular weights of PLL DNA binding and condensation were less efficient, particularly with dendrimers. Pegylation did not decrease DNA condensation of PLLs at less than 60% (fraction of M(w)) of PEG. Pegylation stabilized the complexes sterically, but did not protect them from interaction with polyanionic chondroitin sulfate. Cell uptake of polylysine/DNA complexes was high and pegylation increased the transfection efficacy. However, overall transfection level of polylysines is low possibly due to inadequate escape of the complexes from endosomes or poor release of DNA from the complexes. Physicochemical and biological structure-property relationships of poly-L-lysines were demonstrated, but no clear correlations between the tested physicochemical determinants (size of complexes, zeta-potentials, condensation of DNA and the shape of complexes) and biological activities were seen. Transfection activity may be ultimately determined by intracellular factors and/or still unknown features of DNA complexation with the carriers. PMID:12220848

  18. The structure-property relationship of chiral 1,1'-binaphthyl-based polyoxometalates: TDDFT studies on the static first hyperpolarizabilities and the ECD spectra.

    Science.gov (United States)

    Wang, Jian-Ping; Yan, Li-Kai; Guan, Wei; Wen, Shi-Zheng; Su, Zhong-Min

    2012-02-01

    In this paper, density functional theory is used to investigate the linear optical and nonlinear optical (NLO) properties of a series of ?-type chiral compounds composed of two Lindqvist-type polyoxometalates (POMs) linked by 1,1'-binaphthyl derivatives through arylimido. It shows that compound 1 which has two POMs on 6-6'-sites of 1,1'-binaphthyl possesses large static first hyperpolarizability and the strongest two-dimensional NLO response among studied compounds. The organic substituents on 2-2'-sites of 1,1'-binaphthyl twofold control the NLO responses of studied compounds. They act as electron acceptors or donors therefore suppress or enhance the NLO responses of studied compounds, and they restrain the torsion angles between two naphthyl rings at certain degrees which are inversely proportional to the NLO responses. Compound 6 with remarkable NLO response is obtained as ferrocene substitutes on 2-2'-sites of 1,1'-binaphthyl. Additionally, the electronic circular dichroism (ECD) spectra of studied compounds are simulated with CAM-B3LYP and B3LYP hybrid functionals. The results agree well with the experimental ECD spectra. The charge-transfer transitions from organic fragment to POM are responsible for the ECD differences between molecular hybrids and their precursors. It is confirmed that these ?-type chiral compounds are potentially high-dimensional NLO materials and the structure-property relationship of these compounds is presented. PMID:21995997

  19. Ordered Structures and Thermoelectric Properties of MNiSn (M = Ti, Zr, Hf)-Based Half-Heusler Compounds Affected by Close Relationship with Heusler Compounds

    Science.gov (United States)

    Kimura, Yoshisato; Chai, Yaw-Wang

    2015-01-01

    Half-Heusler compounds are excellent thermoelectric materials. A characteristic of the half-Heusler-type ordered structure is the vacancy site that occupies one-fourth of all the lattice points. Therefore, a half-Heusler ABX phase (where A and B are typically transition metal elements, such as Ti, Zr, and Hf, and X represents a half-metal element such as Sn or Sb) has a crystallographically close relationship with a Heusler AB2X phase in the sense that the vacancy site in the half-Heusler phase is filled with B atoms in the Heusler phase. The thermoelectric properties are improved or affected by point lattice defects related to the vacancy site and the B site, such as the antisite atom B in the vacancy site, vacancies in the B site, and vacancy-site occupancy by quaternary C atoms. A modulated-like nanostructure due to point defects regarding vacancies and Ni atoms is formed for an instance in ZrNiSn alloys even close to the stoichiometric composition. Ni-rich nanoclusters are locally formed by excessive Ni antisite atoms in the vacancy site, which work as precursors of Heusler precipitates (TiNi2Sn, ZrNi2Sn, and so forth). The vacancy-site occupation in ZrNiSn with Co and Ir results in the drastic conversion of thermoelectric properties from n type to p type, and the effective reduction of the lattice thermal conductivity.

  20. Development of bimetallic titanocene-ruthenium-arene complexes as anticancer agents: relationships between structural and biological properties.

    Science.gov (United States)

    Pelletier, Frdric; Comte, Virginie; Massard, Alexandre; Wenzel, Margot; Toulot, Stphanie; Richard, Philippe; Picquet, Michel; Le Gendre, Pierre; Zava, Olivier; Edafe, Fabio; Casini, Angela; Dyson, Paul J

    2010-10-14

    A series of bimetallic titanium-ruthenium complexes of general formula [(?(5)-C(5)H(5))(?-?(5):?(1)-C(5)H(4)(CR(2))(n)PR'R'')TiCl(2)](?(6)-p-cymene)RuCl(2) (n = 0, 1, 2 or 4; R = H or Me; R' = H, Ph, or Cy; R'' = Ph or Cy) have been synthesized, including two novel compounds as well as two cationic derivatives of formula [(?(5)-C(5)H(5))(?-?(5):?(1)-C(5)H(4)(CH(2))(n)PPh(2))TiCl(2)] [(?(6)-p-cymene)RuCl](BF(4)) (n = 0 or 2). The solid state structure of two of these compounds was also established by X-ray crystallography. The complexes showed a cytotoxic effect on human ovarian cancer cells and were markedly more active than their Ti or Ru monometallic analogues titanocene dichloride and RAPTA-C, respectively. Studies of cathepsin B inhibition, an enzyme involved in cancer progression, showed that enzyme inhibition by the bimetallic complexes is influenced by the length of the alkyl chain in between the metal centers. Complementary ESI-MS studies provided evidence for binding of a Ru(II) fragment to proteins. PMID:20822096

  1. Design and prediction of new anticoagulants as a selective Factor IXa inhibitor via three-dimensional quantitative structure-property relationships ofamidinobenzothiophene derivatives

    Directory of Open Access Journals (Sweden)

    Gao JS

    2015-03-01

    Full Text Available Jia-Suo Gao,1* Xu-PengTong,2* Yi-QunChang,1 Yu-Xuan He,1 Yu-Dan Mei,1 Pei-Hong Tan,1 Jia-LiangGuo,1 Guo-ChaoLiao,3 Gao-KengXiao,1 Wei-Min Chen,1 Shu-Feng Zhou,4 Ping-Hua Sun1 1Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, College of Pharmacy, Jinan University, Guangzhou, Peoples Republic of China; 2College of Pharmacy, China Pharmaceutical University, Nanjing, Peoples Republic of China; 3Department of Chemistry, Wayne State University, Detroit, Michigan, USA; 4College of Pharmacy, University of South Florida, Tampa, FL, USA *These authors contributed equally to this work Abstract: Factor IXa (FIXa, a blood coagulation factor, is specifically inhibited at the initiation stage of the coagulation cascade, promising an excellent approach for developing selective and safe anticoagulants. Eighty-four amidinobenzothiophene antithrombotic derivatives targeting FIXa were selected to establish three-dimensional quantitative structureactivity relationship (3D-QSAR and three-dimensional quantitative structureselectivity relationship (3D-QSSR models using comparative molecular field analysis and comparative similarity indices analysis methods. Internal and external cross-validation techniques were investigated as well as region focusing and bootstrapping. The satisfactory q2 values of 0.753 and 0.770, and r2 values of 0.940and 0.965 for 3D-QSAR and 3D-QSSR, respectively, indicated that the models are available to predict both the inhibitory activity and selectivity on FIXa against Factor Xa, the activated status of Factor X. This work revealed that the steric, hydrophobic, and H-bond factors should appropriately be taken into account in future rational design, especially the modifications at the 2'-position of the benzene and the 6-position of the benzothiophene in the R group, providing helpful clues to design more active and selective FIXa inhibitors for the treatment of thrombosis. On the basis of the three-dimensional quantitative structureproperty relationships, 16new potent molecules have been designed and are predicted to be more active and selective than Compound33, which has the best activity as reported in the literature. Keywords: CoMFA, CoMSIA, 3D-QSAR, 3D-QSSR, benzothiophene antithrombosis

  2. Structure-processing-property relationships in air plasma-sprayed YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Plasma spray processing has proven to be a versatile technique for applying thick ceramic coatings. These ceramic overlayers are wear and corrosion resistant, electrically insulating, and are excellent thermal barriers. Coatings of the superconducting perovskite cuprates are very different from other ceramic coatings in that they must be electrically continuous (i.e. minimal porosity and cracking). Moreover, the quantity and distribution of secondary phases must be carefully monitored. The attainment of high critical current densities will almost certainly require a strongly textured deposit. These constraints require an unprecedented level of control over the processing parameters used to fabricate the coatings. This study examines the effect of processing conditions on the microstructure, chemistry and phase content of air plasma sprayed Y-BaCu-oxide. As-sprayed deposits contain metastable phases and fine grain sizes, typical of the rapid solidification associated with plasma spraying. At least five parameters significantly affect the extent of porosity and cracking in deposited coatings: feedstock powder size, plasma power, substrate to gun distance, substrate temperature, and substrate composition. The chemical homogeneity of as-deposited coatings is poor, showing 10-20% variations over distances of tens of microns. These fluctuations are largely due to copper vaporization during a particle's flight through the plasma flame. The superconducting YBa2Cu3O7-δ crystal structure does not form immediately during post-deposition annealing. Instead, a complicated sequence of phase transformations leads first to the formation of the solid substitutional Y(Ba2-xYx)Cu3O7+δ. This phase then dissociates to form YBa2Cu3O7-δ

  3. Quantitative Structure Pharmacokinetic Relationship Using Artificial Neural Network: A Review

    Directory of Open Access Journals (Sweden)

    S. K. Singh

    2009-10-01

    Full Text Available Quantitative structure activity relationship (QSAR has become a tool for designing in various areas like drugs, food additive, Pesticides, biochemical reactant, environmental pollutant and toxic products. In QSAR biological activity can be related with physicochemical properties and in QSPkR (Quantitative Structure Pharmacokinetic Relationship, pharmacokinetic properties can be related with physicochemical properties, relation found in terms of quantity. A number of literature and review article have been published on Quantitative structure pharmacokinetic relationship. But prediction of human pharmacokinetic properties of known and unknown is much difficult job in pharmaceutical industry. Pharmacokinetic data of animal cannot be put straightforward. Artificial neural network (ANN is used to predict the pharmacokinetic properties. Artificial neural network has basic structure like biological brain and compose of neurons which are interconnected to each other. The present review not only compiles the literature of QSPkR using ANN, but gives detail about the physicochemical properties and artificial neural network.

  4. Composition and structure-property relationships of chromium-diboride/molybdenum-disulphide PVD nanocomposite hard coatings deposited by pulsed magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Audronis, M.; Leyland, A.; Matthews, A. [The University of Sheffield, Department of Engineering Materials, Sheffield (United Kingdom); Kelly, P.J. [Manchester Metropolitan University, Surface Engineering Group, Manchester (United Kingdom)

    2008-04-15

    The composition and structure-property relationships of physical vapour deposited coatings containing mixtures of CrB{sub 2} and MoS{sub 2} are reported. The coatings were produced by pulsed magnetron sputtering of loosely-packed powder targets formed from a blend of chromium and boron powders, alloyed with 12.8, 18.9 and 24.0 atom percent MoS{sub 2}. Results of coating characterisation (by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Auger electron spectroscopy and nanoindentation measurement of hardness and elastic modulus) revealed that increasing amounts of MoS{sub 2} produced the following effects: frustration of crystallisation and phase separation; a decrease in average grain sizes (from {proportional_to}5.5 to {proportional_to}4.3 nm) and a decrease in coating hardness (from {proportional_to}15 to {proportional_to}10 GPa). Scratch testing also showed that the load-bearing capability of coatings was altered; coatings possessing an intermediate concentration of MoS{sub 2} exhibited the best behaviour with no failure observed in mechanical testing, due to an optimal nanocomposite structure. The corrosion resistance (investigated by potentiodynamic polarisation tests) however tended to improve as more MoS{sub 2} was introduced. An investigation of the effects of generating an amorphous structure by adding Ti and C into Cr-B-MoS{sub 2} coatings revealed improved corrosion behaviour, which significantly exceeded that of uncoated stainless steel and CrB{sub 2}-coated samples. (orig.)

  5. Plant extracts with anti-inflammatory properties--a new approach for characterization of their bioactive compounds and establishment of structure-antioxidant activity relationships.

    Science.gov (United States)

    Amaral, Snia; Mira, Lurdes; Nogueira, J M F; da Silva, Alda Pereira; Helena Florncio, M

    2009-03-01

    Geranium robertianum L. (Geraniacea) and Uncaria tomentosa (Willd.) DC. (Rubiaceae) plant extracts, frequently used in traditional medicine for treatment of inflammatory and cancer diseases, were studied to identify potential bioactive compounds that may justify their therapeutic use and their underlying mechanisms of action. Since some of the pharmacological properties of these plant extracts may be linked to their antioxidant potential, the antioxidant activity, in relation to free radical scavenging, was measured by the ABTS/HRP and DPPH() assays, presenting U. tomentosa the higher activity. The antioxidant activity was also evaluated by scavenging of HOCl, the major strong oxidant produced by neutrophils and a potent pro-inflammatory agent. U. tomentosa was found to be a better protector against HOCl, which may justify its effectiveness against inflammatory diseases. SPE/LC-DAD was used for separation/purification purposes and ESI-MS/MS for identification/characterization of the major non-volatile components, mainly flavonoids and phenolic acids. The ESI-MS/MS methodology proposed can be used as a model procedure for identification/characterization of unknowns without the prerequisite for standard compounds analysis. The ESI-MS/MS data obtained were consistent with the antioxidant activity results and structure-activity relationships for the compounds identified were discussed. PMID:19201196

  6. An investigation of the structure-property relationships in ionic polymer polymer composites (IP2Cs) manufactured by polymerization in situ of PEDOT/PSS on Nafion117

    Science.gov (United States)

    Di Pasquale, G.; Graziani, S.; Messina, F. G.; Pollicino, A.; Puglisi, R.; Umana, E.

    2014-03-01

    Ionic polymer polymer composites (IP2Cs) are all-organic electroactive polymers (EAPs) that show sensing and actuation capabilities when a deformation or a voltage is applied, respectively. They are fabricated starting from an ionic polymer coated on both sides with a conducting polymer as electrode element. In this work, poly(3,4-ethylendioxytiophene)-poly-(styrenesulfonate) (PEDOT/PSS) has been polymerized directly on Nafion117 membrane and devices have been manufactured varying the polymerization time. Water and ethylene glycol (EG) have been used as solvents. The obtained IP2Cs have been characterized using thermal and mechanical analyses and electromechanically tested. The results have shown that in IP2Cs manufactured by polymerization in situ the PEDOT/PSS layer adheres very strongly on the Nafion117 film, improving the possibility of rehydrating the devices after use. Moreover, taking into account that the different polymerization times influence the uniformity of the surface of the organic electrode and, consequently, both device stiffness and electrode conductivity, the structure-property relationships of the obtained devices have been investigated. The influence of the different solvents inside the devices has also been studied when IP2Cs have been used as actuators or sensors. Reported results show that it is possible to modulate the performances of IP2Cs by varying some manufacture parameters and the solvent.

  7. A new quantitative structure-property relationship model to predict bioconcentration factors of polychlorinated biphenyls (PCBs) in fishes using E-state index and topological descriptors.

    Science.gov (United States)

    de Melo, Eduardo Borges

    2012-01-01

    A quantitative structure-property relationship (QSPR) study for predicting the logarithm of bioconcentration factors (LogBCF) of polychlorinated biphenyls (PCBs) is presented in this work. For this, the descriptors were obtained using only the Simplified Molecular Input Line Entry System (SMILES) strings in the free web server Parameter Client. The model was built using the Partial Least Squares (PLS) regression method. The best model presented five descriptors (one E-state index and four topological descriptors) and a high quality for fit, internal, and external predictions. The leave-N-out (LNO) cross validation and the y-randomization test showed the model is robust and has no shown chance correlation. With a second test set, the model was compared to other models and presented a root mean square error (RMSE) very close to the best model. The mechanistic interpretation was corroborated by other works in the literature and by the descriptors' theory. Thus, the results meet the five Organization for Economic Co-operation and Development (OECD) principles for validation of QSA(P)R models, and it is expected the model can effectively predict the BCF values in fishes of the PCB congeners without highly reliable experimental BCF. PMID:21959189

  8. Structure-property relationships in an Al matrix Ca nanofilamentary composite conductor with potential application in high-voltage power transmission

    Science.gov (United States)

    Tian, Liang

    This study investigated the processing-structure-properties relationships in an Al/Ca composites using both experiments and modeling/simulation. A particular focus of the project was understanding how the strength and electrical conductivity of the composite are related to its microstructure in the hope that a conducting material with light weight, high strength, and high electrical conductivity can be developed to produce overhead high-voltage power transmission cables. The current power transmission cables (e.g., Aluminum Conductor Steel Reinforced (ACSR)) have acceptable performance for high-voltage AC transmission, but are less well suited for high-voltage DC transmission due to the poorly conducting core materials that support the cable weight. This Al/Ca composite was produced by powder metallurgy and severe plastic deformation by extrusion and swaging. The fine Ca metal powders have been produced by centrifugal atomization with rotating liquid oil quench bath, and a detailed study about the atomization process and powder characteristics has been conducted. The microstructure of Al/Ca composite was characterized by electron microscopy. Microstructure changes at elevated temperature were characterized by thermal analysis and indirect resistivity tests. The strength and electrical conductivity were measured by tensile tests and four-point probe resistivity tests. Predicting the strength and electrical conductivity of the composite was done by micro-mechanics-based analytical modeling. Microstructure evolution was studied by mesoscale-thermodynamics-based phase field modeling and a preliminary atomistic molecular dynamics simulation. The application prospects of this composite was studied by an economic analysis. This study suggests that the Al/Ca (20 vol. %) composite shows promise for use as overhead power transmission cables. Further studies are needed to measure the corrosion resistance, fatigue properties and energized field performance of this composite.

  9. Structure-property relationship for in vitro siRNA delivery performance of cationic 2-hydroxypropyl-β-cyclodextrin: PEG-PPG-PEG polyrotaxane vectors.

    Science.gov (United States)

    Badwaik, Vivek D; Aicart, Emilio; Mondjinou, Yawo A; Johnson, Merrell A; Bowman, Valorie D; Thompson, David H

    2016-04-01

    Nanoparticle-mediated siRNA delivery is a promising therapeutic approach, however, the processes required for transport of these materials across the numerous extracellular and intracellular barriers are poorly understood. Efficient delivery of siRNA-containing nanoparticles would ultimately benefit from an improved understanding of how parameters associated with these barriers relate to the physicochemical properties of the nanoparticle vectors. We report the synthesis of three Pluronic(®)-based, cholesterol end-capped cationic polyrotaxanes (PR(+)) threaded with 2-hydroxypropyl-β-cyclodextrin (HPβCD) for siRNA delivery. The biological data showed that PR(+):siRNA complexes were well tolerated (∼90% cell viability) and produced efficient silencing (>80%) in HeLa-GFP and NIH 3T3-GFP cell lines. We further used a multi-parametric approach to identify relationships between the PR(+) structure, PR(+):siRNA complex physical properties, and biological activity. Small angle X-ray scattering and cryoelectron microscopy studies reveal periodicity and lamellar architectures for PR(+):siRNA complexes, whereas the biological assays, ζ potential measurements, and imaging studies suggest that silencing efficiency is influenced by the effective charge ratio (ρeff), polypropylene oxide (PO) block length, and central PO block coverage (i.e., rigidity) of the PR(+) core. We infer from our findings that more compact PR(+):siRNA nanostructures arising from lower molecular weight, rigid rod-like PR(+) polymer cores produce improved silencing efficiency relative to higher molecular weight, more flexible PR(+) vectors of similar effective charge. This study demonstrates that PR(+):siRNA complex formulations can be produced having higher performance than Lipofectamine(®) 2000, while maintaining good cell viability and siRNA sequence protection in cell culture. PMID:26826298

  10. Structure-property relationships in redox-gated single molecule junctions - A comparison of pyrrolo-tetrathiafulvalene and viologen redox groups

    DEFF Research Database (Denmark)

    Leary, E.; Higgins, S.J.; van Zalinge, H.; Haiss, W.; Nichols, Richard John; Nygaard, Sune; Jeppesen, Jan Oskar; Ulstrup, Jens

    2008-01-01

    We demonstrate that the electrical 'switching" behavior of single molecules connected between two electrode contacts can be controlled by altering their structure and electrochemical characteristics. The electrical properties of gold vertical bar molecule vertical bar gold single molecule junctio...

  11. Structure-property and composition-property relationships for poly(ethylene terephthalate) surfaces modified by helium plasma-based ion implantation

    International Nuclear Information System (INIS)

    The surfaces of untreated and helium plasma-based ion implantation (He PBII) treated poly(ethylene terephthalate) (PET) samples were characterised by reflectance colorimetry, contact angle studies and measurements of surface electrical resistance. The results were related to the structural and compositional data obtained by the authors earlier on parallel samples by XPS and Raman spectroscopy. Inverse correlations between lightness and ID/IG ratio and between chroma and ID/IG ratio were obtained, suggesting that the PBII-treated PET samples darken and their colourfulness decreases with the increase of the portion of aromatic sp2 carbon rings in the chemical structure of the modified layer. Direct correlation between water contact angle and the ID/IG ratio and inverse correlations between surface energy and ID/IG ratio and between dispersive component of surface energy and ID/IG ratio were found, reflecting that surface wettability, surface energy and its dispersive component decrease with the formation of surface structure, characterised again by enhanced portion of aromatic sp2 carbon rings. The surface electrical resistance decreased with the increase of the surface C-content determined by XPS and also with the increase of the surface concentration of conjugated double bonds, reflected by the increase of the ? ? ?* shake-up satellite of the C 1s peak.

  12. The Relationship Satisfaction scale - psychometric properties

    OpenAIRE

    Espen Røysamb; Joar Vittersø; Kristian Tambs

    2014-01-01

    The aim of this study was to establish the psychometric properties of the new Relationship Satisfaction (RS) scale. Two population based samples were used: The Norwegian Mother and Child Cohort Study (MoBa, N=117,178) and The Quality of Life study (N=347). Convergent and discriminant validity was investigated in relation to the Quality of Marriage Index (QMI), the Satisfaction With Life Scale (SWLS), Relationship Satisfaction of partner, Big Five personality traits (IPIP50) and future relatio...

  13. Two-Photon Optical Properties of AIE-active D-TPE-A Molecules: Aggregation Enhancement and Structure-Property Relationships

    Science.gov (United States)

    Zhang, Yilin; Li, Jie; Tang, Ben Zhong; Wong, Kam Sing

    We present an aggregation enhancement in two-photon-excited fluorescence (TPEF) of about two orders of magnitude in a series of novel non-centrosymmetric D- π-A molecules. Aggregation-induced emission characteristics are introduced into these D- π-A molecules via tetraphenylethylene (TPE), which is used as their π-bridge. Detailed analysis shows that the TPEF of these molecules are enhanced in aggregation environment with both fluorescence quantum efficiency and two-photon absorptivity concomitantly. The two-photon absorption (TPA) transition bands of these branched- or butterfly-configured molecules are similar to those in their linear absorption. The molecular TPA cross sections in aggregation environment reach around 50-130 GM, and peak within the available wavelength ranges of a Ti:Sapphire femtosecond oscillator. We also observe that two-photon absorptivity increases progressively with the addition of donor/acceptor moieties on the TPE backbone. This phenomenon is presumably attributed to the improved conjugation length and enhanced intramolecular charge transfer, hence better delocalization of π-electrons. For each compound, the aggregation enhancement in TPA may also offers clues of aggregation effect on the molecular electronic structure.

  14. Structureproperty relationships along the Fe-substituted CuInS{sub 2} series: Tuning of thermoelectric and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Burnett, Johanna D. [Department of Chemistry and Biochemistry, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (United States); Gourdon, Olivier [Chemical and Engineering Materials Division, Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); International Centre for Diffraction Data, 12 Campus Boulevard, Newtown Square, PA 19073-3273 (United States); Ranmohotti, Kulugammana G.S.; Takas, Nathan J.; Djieutedjeu, Honore; Poudeu, Pierre F.P. [University of Michigan, Department of Materials Science and Engineering, Laboratory of Emerging Energy and Electronic Materials LE3M, Ann Arbor, MI 48109 (United States); Aitken, Jennifer A., E-mail: aitkenj@duq.edu [Department of Chemistry and Biochemistry, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (United States)

    2014-09-15

    CuIn{sub 1?x}Fe{sub x}S{sub 2} (x=00.15) was synthesized via high-temperature, solid-state synthesis. Rietveld refinements using the neutron and synchrotron powder diffraction data indicate that all Fe-substituted materials are phase pure with the exception of the CuIn{sub 0.85}Fe{sub 0.15}S{sub 2} sample, which contains a minute secondary phase. These refinements also verify that iron resides on the indium site in the CuIn{sub 1?x}Fe{sub x}S{sub 2} materials. CuIn{sub 0.875}Fe{sub 0.125}S{sub 2} displayed the lowest total thermal conductivity of the series, 1.37Wm{sup ?1}K{sup ?1} at 570K, as well as the highest thermopower,?172?VK{sup ?1} at 560K. The electrical conductivity increases over six times upon going from CuInS{sub 2} to CuIn{sub 0.875}Fe{sub 0.125}S{sub 2}. These improved properties result in an increase in the thermoelectric figure of merit (ZT) of CuInS{sub 2} by over an order of magnitude for the x=0.125 sample. Magnetic measurements reveal the x=00.10 samples to be paramagnetic, while the sample in which x=0.125 displays ferromagnetic ordering below 95K. - Highlights: Up to 12.5% of the In{sup 3+} is replaced with Fe{sup 3+} in CuInS{sub 2}. Rietveld refinements using powder diffraction data show iron on the indium site. CuIn{sub 0.875}Fe{sub 0.125}S{sub 2} is ferromagnetic below 95K. The thermal conductivity of CuIn{sub 0.875}Fe{sub 0.125}S{sub 2} is 1.37Wm{sup ?1}K{sup ?1} at 570K. The ZT of CuInS{sub 2} increased by over an order of magnitude with iron substitution.

  15. A detailed comparison of the refined structures of cytochrome c3 molecules from two strains in Desulfovibrio vulgaris: the relationship between the heme structures and their redox properties.

    Science.gov (United States)

    Higuchi, Y; Akutsu, H; Yasuoka, N

    1994-01-01

    The refined structures of the cytochrome c3 molecules from Desulfovibrio vulgaris Miyazaki and Hildenborough have been compared in detail. Though there are no significant differences of the overall structure and spatial arrangement of four heme groups between two molecules, there are some unique features with regard to the local structures near the heme pockets. Two of the heme groups show significant differences including a hydrogen bonding scheme between the imidazole rings and water molecules in heme pocket. The water molecule near the heme 1 pocket in Miyazaki cytochrome c3 is replaced by the C delta 1 atom of Leu9 in the Hildenborough structure. The rotation around the C alpha-C beta bond of Leu9 results in the increase of the solvent accessibility of the portion of the heme 1 edge. On the other hand, in heme3 one water molecule is additionally included in the hydrogen bonding network with a N delta 1 atom of the imidazole ring and carbonyl oxygen atom of the main chain in Hildenborough cytochrome c3. This additional hydrogen bonding network will contribute to the possible passage between the imidazole ring and the molecular surface. These features have been related to the upfield shift of the C2 proton signals of NMR spectra and the low redox potentials of the cytochrome c3 molecules of Desulfovibrio vulgaris Hildenborough in comparison with those from Miyazaki. PMID:7880892

  16. Partitioning and lipophilicity in quantitative structure-activity relationships.

    OpenAIRE

    Dearden, J. C.

    1985-01-01

    The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are discussed; most of these involve partitioning as the primary mechanism of transport. The models describe observed quantitative structure-ac...

  17. Dislocations in single hemp fibres-investigations into the relationship of structural distortions and tensile properties at the cell wall level

    DEFF Research Database (Denmark)

    Thygesen, Lisbeth Garbrecht; Eder, M.; Burgert, I.

    2007-01-01

    The relationship between dislocations and mechanical properties of single hemp fibres (Cannabis sativa L. var. Felina) was studied using a microtensile testing setup in a 2-fold approach. In a first investigation the percentage of dislocations was quantified using polarized light microscopy (PLM......) prior to microtensile testing of the fibres. In a second approach PLM was used to monitor the dislocations while straining single fibres. The first part of the study comprised 53 hemp fibres with up to 20% of their cell wall consisting of dislocations. For this data set the percentage of dislocations...

  18. Structural Antitumoral Activity Relationships of Synthetic Chalcones

    OpenAIRE

    Cesar Echeverria; Juan Francisco Santibañez; Oscar Donoso-Tauda; Escobar, Carlos A.; Rodrigo Ramirez-Tagle

    2009-01-01

    Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2’-hydroxychalcones resulted in apoptosis induction and dose-dependent inhibition of cell proliferation. The calculated reactivity indexes and the adiabatic electron affinities using the DFT method including solvent effects, suggest a structure-activity relationship between the Chalcones structure and the apoptosis in Hep...

  19. Propriedades químico-quânticas empregadas em estudos das relações estrutura-atividade Quantum chemical properties used in structure-activity relationship studies

    OpenAIRE

    Agnaldo Arroio; Honório, Káthia M; da Silva, Albérico B. F.

    2010-01-01

    In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be employed. Thus, quantum chemical calculations are an attractive source of new molecular descriptors which can, in principle, express all the electronic and geometric properties of molecules and their interactions with the biological receptor.

  20. QSAR in Chromatography: Quantitative Structure-Retention Relationships (QSRRs)

    Science.gov (United States)

    Kaliszan, Roman; Bączek, Tomasz

    To predict a given physicochemical or biological property, the relationships can be identified between the chemical structure and the desired property. Ideally these relationships should be described in reliable quantitative terms. To obtain statistically significant relationships, one needs relatively large series of property parameters. Chromatography is a unique method which can provide a great amount of quantitatively precise, reproducible, and comparable retention data for large sets of structurally diversified compounds (analytes). On the other hand, chemometrics is recognized as a valuable tool for accomplishing a variety of tasks in a chromatography laboratory. Chemometrics facilitates the interpretation of large sets of complex chromatographic and structural data. Among various chemometric methods, multiple regression analysis is most often performed to process retention data and to extract chemical information on analytes. And the methodology of quantitative structure-(chromatographic) retention relationships (QSRRs) is mainly based on multiple regression analysis. QSRR can be a valuable source of knowledge on both the nature of analytes and of the macromolecules forming the stationary phases. Therefore, quantitative structure-retention relationships have been considered as a model approach to establish strategy and methods of property predictions.

  1. Structure-Property Relationships in CO2-philic (Co)polymers: Phase Behavior, Self-Assembly, and Stabilization of Water/CO2 Emulsions.

    Science.gov (United States)

    Girard, Etienne; Tassaing, Thierry; Marty, Jean-Daniel; Destarac, Mathias

    2016-04-13

    This Review provides comprehensive guidelines for the design of CO2-philic copolymers through an exhaustive and precise coverage of factors governing the solubility of different classes of polymers. Starting from computational calculations describing the interactions of CO2 with various functionalities, we describe the phase behavior in sc-CO2 of the main families of polymers reported in literature. The self-assembly of amphiphilic copolymers of controlled architecture in supercritical carbon dioxide and their use as stabilizers for water/carbon dioxide emulsions then are covered. The relationships between the structure of such materials and their behavior in solutions and at interfaces are systematically underlined throughout these sections. PMID:27014998

  2. Structure-Property Relationships in Porous 3-D Nanostructures as a Function of Preparation Conditions: Isocyanate Cross-Linked Silica Aerogels

    Science.gov (United States)

    Meador, Mary Ann B.; Capadona, Lynn A.; McCorkle, Linda; Papadopoulos, Demetrios S.; Leventis, Nicholas

    2007-01-01

    Sol-gel derived silica aerogels are attractive candidates for many unique thermal, optical, catalytic, and chemical applications because of their low density and high mesoporosity. However, their inherent fragility has restricted use of aerogel monoliths to applications where they are not subject to any load. We have previously reported cross-linking the mesoporous silica structure of aerogels with di-isocyanates, styrenes or epoxies reacting with amine decorated silica surfaces. These approaches have been shown to significantly increase the strength of aerogels with only a small effect on density or porosity. Though density is a prime predictor of properties such as strength and thermal conductivity for aerogels, it is becoming clear from previous studies that varying the silica backbone and size of the polymer cross-link independently can give rise to combinations of properties which cannot be predicted from density alone. Herein, we examine the effects of four processing parameters for producing this type of polymer cross-linked aerogel on properties of the resulting monoliths. We focus on the results of 13C CP-MAS NMR which gives insight to the size and structure of polymer cross-link present in the monoliths, and relates the size of the cross-links to microstructure, mechanical properties and other characteristics of the materials obtained.

  3. Structure- pharmacokinetics relationship of quarternary ammonium compounds

    OpenAIRE

    Neef, Cornelis

    1983-01-01

    the first part of this thesis deals with the relationship between the chemical structure and pharmocokinetic behaviour of a series of fourteeen quaternary ammonium compounds (QAC's) in the rat in vivo. ... Zie: Summary

  4. Studies on densification, mechanical, micro-structural and structure–properties relationship of magnesium aluminate spinel refractory aggregates prepared from Indian magnesite

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Chandrima; Ghosh, Arup; Haldar, Manas Kamal, E-mail: manashaldar@cgcri.res.in

    2015-01-15

    The present work intends to study the development of magnesium aluminate spinel aggregates from Indian magnesite in a single firing stage. The raw magnesite has been evaluated in terms of chemical analysis, differential thermal analysis, thermogravimetric analysis, infrared spectroscopy, and X-ray diffraction. The experimental batch containing Indian magnesite and calcined alumina has been sintered in the temperature range of 1550 °C–1700 °C. The sintered material has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, true density, relative density and thermo-mechanical/mechanical properties like hot modulus of rupture, thermal shock resistance, cold modulus of rupture and structural properties by X-ray diffraction in terms of phase identification and evaluation of crystal structure parameters of corresponding phases by Rietveld analysis. The microstructures developed at different temperatures have been analyzed by field emission scanning electron microscope study and compositional analysis of the developed phase has been carried out by energy dispersive X-ray study. - Highlights: • The studies have been done to characterize the developed magnesium aluminate spinel. • The studies reveal correlation between refractory behavior of spinel and developed microstructures. • The studies show the values of lattice parameters of developed phases.

  5. Studies on densification, mechanical, micro-structural and structure–properties relationship of magnesium aluminate spinel refractory aggregates prepared from Indian magnesite

    International Nuclear Information System (INIS)

    The present work intends to study the development of magnesium aluminate spinel aggregates from Indian magnesite in a single firing stage. The raw magnesite has been evaluated in terms of chemical analysis, differential thermal analysis, thermogravimetric analysis, infrared spectroscopy, and X-ray diffraction. The experimental batch containing Indian magnesite and calcined alumina has been sintered in the temperature range of 1550 °C–1700 °C. The sintered material has been characterized in terms of physico-chemical properties like bulk density, apparent porosity, true density, relative density and thermo-mechanical/mechanical properties like hot modulus of rupture, thermal shock resistance, cold modulus of rupture and structural properties by X-ray diffraction in terms of phase identification and evaluation of crystal structure parameters of corresponding phases by Rietveld analysis. The microstructures developed at different temperatures have been analyzed by field emission scanning electron microscope study and compositional analysis of the developed phase has been carried out by energy dispersive X-ray study. - Highlights: • The studies have been done to characterize the developed magnesium aluminate spinel. • The studies reveal correlation between refractory behavior of spinel and developed microstructures. • The studies show the values of lattice parameters of developed phases

  6. Comparative Study of Structure-Property Relationships in Polymer Networks Based on Bis-GMA, TEGDMA and Various Urethane-Dimethacrylates

    Directory of Open Access Journals (Sweden)

    Izabela Barszczewska-Rybarek

    2015-03-01

    Full Text Available The effect of various dimethacrylates on the structure and properties of homo- and copolymer networks was studied. The 2,2-bis-[4-(2-hydroxy-3- methacryloyloxypropoxyphenyl]-propane (Bis-GMA, triethylene glycol dimethacrylate (TEGDMA and 1,6-bis-(methacryloyloxy-2-ethoxycarbonylamino-2,4,4-trimethylhexane (HEMA/TMDI, all popular in dentistry, as well as five urethane-dimethacrylate (UDMA alternatives of HEMA/TMDI were used as monomers. UDMAs were obtained from mono-, di- and tri(ethylene glycol monomethacrylates and various commercial diisocyanates. The chemical structure, degree of conversion (DC and scanning electron microscopy (SEM fracture morphology were related to the mechanical properties of the polymers: flexural strength and modulus, hardness, as well as impact strength. Impact resistance was widely discussed, being lower than expected in the case of poly(UDMAs. It was caused by the heterogeneous morphology of these polymers and only moderate strength of hydrogen bonds between urethane groups, which was not high enough to withstand high impact energy. Bis-GMA, despite having the highest polymer morphological heterogeneity, ensured fair impact resistance, due to having the strongest hydrogen bonds between hydroxyl groups. The TEGDMA homopolymer, despite being heterogeneous, produced the smoothest morphology, which resulted in the lowest brittleness. The UDMA monomer, having diethylene glycol monomethacrylate wings and the isophorone core, could be the most suitable HEMA/TMDI alternative. Its copolymer with Bis-GMA and TEGDMA had improved DC as well as all the mechanical properties.

  7. From building blocks of proteins to drugs: A quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa

    CERN Document Server

    Ganesan, Aravindhan; Wang, Feng

    2014-01-01

    Density functional theory and ab initio methods have been employed to address the impacts of hydroxyl (OH) group substitutions on the physico-chemical properties of levodopa (or L-dopa) against the natural amino acids, phenylalanine and tyrosine. L-dopa, which is an important therapeutic drug for Parkinson's disease, shares structural homology with the amino acids, whose structures differ only by OH substitutions in their phenyl side chains. It is revealed that the backbone geometries of the aromatic molecules do not show apparent OH-dependent differences; however, their other molecular-level properties, such as molecular dipole moment, electronic properties and aromaticity, change significantly. The core binding energy spectra indicate that the atom sites that undergo modifications exhibit large energy shifts, so as to accommodate the changes in the intra-molecular chemical environment of the molecules. The binding energies of the modified C 1s sites in the molecules shift as much as 1.8 eV, whereas the elec...

  8. Structural Antitumoral Activity Relationships of Synthetic Chalcones

    Directory of Open Access Journals (Sweden)

    Cesar Echeverria

    2009-01-01

    Full Text Available Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2’-hydroxychalcones resulted in apoptosis induction and dose-dependent inhibition of cell proliferation. The calculated reactivity indexes and the adiabatic electron affinities using the DFT method including solvent effects, suggest a structure-activity relationship between the Chalcones structure and the apoptosis in HepG2 cells. The absence of methoxy substituents in the B ring of synthetic 2’-hydroxychalcones, showed the mayor structure-activity pattern along the series.

  9. Porous Materials - Structure and Properties

    DEFF Research Database (Denmark)

    Nielsen, Anders

    The paper presents some viewpoints on the description of the pore structure and the modelling of the properties of the porous building materials. Two examples are given , where it has been possible to connect the pore structure to the properties: Shrinkage of autoclaved aerated concrete and the...... properties of lime mortar....

  10. Comparative Study of Structure-Property Relationships in Polymer Networks Based on Bis-GMA, TEGDMA and Various Urethane-Dimethacrylates

    OpenAIRE

    Barszczewska-Rybarek, Izabela; Jurczyk, Sebastian

    2015-01-01

    The effect of various dimethacrylates on the structure and properties of homo- and copolymer networks was studied. The 2,2-bis-[4-(2-hydroxy-3- methacryloyloxypropoxy)phenyl]-propane) (Bis-GMA), triethylene glycol dimethacrylate (TEGDMA) and 1,6-bis-(methacryloyloxy-2-ethoxycarbonylamino)-2,4,4-trimethylhexane (HEMA/TMDI), all popular in dentistry, as well as five urethane-dimethacrylate (UDMA) alternatives of HEMA/TMDI were used as monomers. UDMAs were obtained from mono-, di- and tri(ethyle...

  11. Comparative Study of Structure-Property Relationships in Polymer Networks Based on Bis-GMA, TEGDMA and Various Urethane-Dimethacrylates

    OpenAIRE

    Izabela Barszczewska-Rybarek; Sebastian Jurczyk

    2015-01-01

    The effect of various dimethacrylates on the structure and properties of homo- and copolymer networks was studied. The 2,2-bis-[4-(2-hydroxy-3- methacryloyloxypropoxy)phenyl]-propane) (Bis-GMA), triethylene glycol dimethacrylate (TEGDMA) and 1,6-bis-(methacryloyloxy-2-ethoxycarbonylamino)-2,4,4-trimethylhexane (HEMA/TMDI), all popular in dentistry, as well as five urethane-dimethacrylate (UDMA) alternatives of HEMA/TMDI were used as monomers. UDMAs were obtained from mono-, di- and tri(ethy...

  12. Relationship Between Structural, Morphological, Optical and Magnetic Properties of Transition Metal (TM)-Doped ZnO Nanostructures Prepared by Microwave-Hydrothermal.

    Science.gov (United States)

    Ahmed, Faheem; Arshi, Nishat; Anwar, M S; Danish, Rehan; Koo, Bon Heun

    2015-02-01

    In this work, pure and 3% TM (Co, Ni, and Cu)-doped ZnO nanostructures were prepared by microwave-hydrothermal method. The striking similarities between changes in the lattice volume, bandgap energy, morphology and saturation magnetization indicated a strong correlation between these properties. XRD, SAED and HRTEM analyses revealed that all the TM-doped ZnO nano-structures have wurtzite structure and no secondary phase was detected. FESEM and TEM results confirmed a higher aspect ratio and highly crystalline nature of nanostructures. Raman spectra revealed that no defect related mode was observed which indicated that the nanostructures have high quality and negligible defects. The value of bandgap was found to decrease with the increase in atomic number of TM dopants. RTFM was observed in all the TM-doped ZnO nanostructures and the value of Ms and Mr were decreased with TM dopants. PMID:26353673

  13. Validating the German Version of the Quality of Relationship Inventory: Confirming the Three-Factor Structure and Report of Psychometric Properties

    OpenAIRE

    Reiner, Iris; Beutel, Manfred; Skaletz, Christian; Brähler, Elmar; Stöbel-Richter, Yve

    2012-01-01

    Research on psychosocial influences such as relationship characteristics has received increased attention in the clinical as well as social-psychological field. Several studies demonstrated that the quality of relationships, in particular with respect to the perceived support within intimate relationships, profoundly affects individuals' mental and physical health. There is, however, a limited choice of valid and internationally known assessments of relationship quality in Germany. We report ...

  14. Novel Self-Dyed Wholly Aromatic Polyamide-Hydrazides Covalently Bonded with Azo Groups in Their Main Chains: 1. Structure-Property Relationships

    Directory of Open Access Journals (Sweden)

    Nadia A. Mohamed

    2012-11-01

    Full Text Available Twelve novel intrinsically colored wholly aromatic azopolyamide-hydrazides containing various proportions of para- and meta-phenylene units were successfully synthesized by a low temperature (−10 °C solution polycondensation reaction of either 4-amino-3-hydroxybenzhydrazide (4A3HBH or 3-amino-4-hydroxybenzhydrazide (3A4HBH with an equimolar amount of either 4,4'-azodibenzoyl chloride (4,4'ADBC, 3,3'-azodibenzoyl chloride (3,3'ADBC, or mixtures of various molar ratios of 4,4'ADBC and 3,3'ADBC in anhydrous N,N-dimethyl acetamide (DMAc containing 3% (wt/v LiCl as a solvent. The structures of the polymers were proven by elemental analysis, FTIR, 1H- and 13C-NMR spectroscopy. The polymers’ properties were strongly affected by their various structures. The intrinsic viscosities of the polymers were ranged from 0.7 to 4.75 dL g−1 and increased with the para-phenylene units content. The polymers are partially soluble in DMAc, dimethyl formamide (DMF and N-methyl-2-pyrrolidone (NMP. Their solubility increases with the introduction of meta-phenylene moieties into the polymer chains. The polymers exhibit a great affinity for water sorption. Their hydrophilicity increases as a function of the content of meta-phenylene rings incorporated into the polymer. Mechanical properties of the polymer films are improved markedly by substitution of para-phenylene units for meta-phenylene units. The completely para-oriented type polymer has the best thermal and thermo-oxidative stability relative to those of the other polymers.

  15. Understanding the relationships between structural features and optical/magnetic properties when designing Fe(1-x)Mg(x)MoO4 as piezochromic compounds.

    Science.gov (United States)

    Blanco-Gutierrez, Veronica; Demourgues, Alain; Toulemonde, Olivier; Wattiaux, Alain; Nguyen, Olivier; Gaudon, Manuel

    2015-03-01

    Fe1-xMgxMoO4 compounds with x = 0, 0.25, 0.5, 0.75, and 1.0 were obtained after annealing under inert gas at T = 700 C. All of the compounds exhibit a pressure-induced and/or temperature-induced phase transition between the two polymorphs adopted by AMoO4 compounds (A = Mn, Fe, Co, and Ni). For the FeMoO4 compound, for both the ? and the ? allotropic forms, the structural features have been correlated to the magnetic properties, the Mssbauer signals, and the optical absorption properties to gain a better understanding of the phenomena at the origin of the piezo(thermo)chromic behavior. The different contributions of the Mssbauer signals were attributed to the different Fe(2+) ions or Fe(3+) ions from the structural data (Wyckoff positions, bond distances and angles) and were quantified. Furthermore, the low Fe(3+) concentration (9 and 4 mol?%, respectively, in the ? and the ? allotropic forms) was also quantified based on the magnetic susceptibility measurements. The net increase in the Fe(3+) quantity in the ?-form in comparison to the ?-form, which is associated with the occurrence of Fe-Mo charge transfer, is at the origin of the important divergence of coloration of the two forms. To design new piezo(thermo)chromic oxides and to control the pressure (temperature) of this first-order phase transition, FeMoO4-MgMoO4 solid solutions were synthesized. The optical contrast between the two allotropic forms was increased due to magnesium incorporation, and the phase transition (? ? ?) pressure increased steadily with the Mg content. A new generation of nontoxic and chemically stable piezochromic compounds that are sensible to various pressures was proposed. PMID:25664488

  16. The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4 (M = K, Rb).

    Science.gov (United States)

    Yang, Gui; Yang, Jueming; Yan, Yuli; Wang, Yuanxu

    2014-03-28

    The electronic structure and the thermoelectric properties of M2Zn5As4 (M = K, Rb) are studied by the first principles and the semiclassical BoltzTraP theory. It is determined that they are semiconductors with an indirect band gap of about 1 eV, which is much larger than that of Ca5Al2Sb6 (0.50 eV). The calculated electronic localization function indicates that they are typical Zintl bonding compounds. The combination of heavy and light bands near the valence band maximum may improve their thermoelectric performance. Rb2Zn5As4 exhibits relatively large Seebeck coefficients, high electrical conductivities, and the large "maximum" thermoelectric figures of merit (ZeT). Compared with Ca5Al2Sb6, the highest ZeT of Rb2Zn5As4 appears at relatively low carrier concentration. For Rb2Zn4As5, the p-type doping may achieve a higher thermoelectric performance than n-type doping. The thermoelectric properties of Rb2Zn5As4 are possibly superior to those of Ca5Al2Sb6. PMID:24522347

  17. Understanding the relationship between atomic structures and transport properties in (Cu0.5Zr0.5)100?xAlx (?10) glass forming liquids: Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Highlights: ? Atomic structures and transport properties in CuZrAl are systematically studied. ? Chemical environment of icosahedra clusters contribute to glass forming ability. ? Icosahedra clusters are categorized into three groups based on Al additions. ? Clusters of group III correlate well to transport properties and glass formation. - Abstract: We have performed a systematic investigation on the atomic structures, thermal and transport properties of (Cu0.5Zr0.5)100?xAlx (x ? 10) glass forming liquids using MD simulations, aiming to underpin the understanding of the relationship between atomic structures and the experimentally observed glass forming ability in the system. A good correlation between the atomic structures and the transport properties has been revealed. Macroscopically, it is found that the composition with x = 7 has the highest viscosity and the lowest diffusivity near the glass transition, which are responsible for the best glass forming around x = 7 or 8 observed experimentally. At the atomic scale, the short range order of both glass forming liquids and the resultant glasses shows a strong dependence on Al additions. By a careful analysis of the chemical environment of the icosahedra and icosahedra-like clusters, we categorize the sub-types of these clusters into three groups according to their behaviors upon Al additions. The sub-types in group III show an excellent correlation between the transport properties and the glass forming ability. We propose that such clusters can govern the transport properties and glass forming ability in (Cu0.5Zr0.5)100?xAlx glass-forming liquids within the studied composition range.

  18. Quantitative structure-property relationships of electroluminescent materials: Artificial neural networks and support vector machines to predict electroluminescence of organic molecules

    Indian Academy of Sciences (India)

    Alana Fernandes Golin; Ricardo Stefani

    2013-12-01

    Electroluminescent compounds are extensively used as materials for application in OLED. In order to understand the chemical features related to electroluminescence of such compounds, QSPR study based on neural network model and support vector machine was developed on a series of organic compounds commonly used in OLED development. Radial-basis function-SVM model was able to predict the electroluminescence with good accuracy ( = 0.90). Moreover, RMSE of support vector machine model is approximately half of RMSE observed for artificial neural networks model, which is significant from the point of view of model precision, as the dataset is very small. Thus, support vector machine is a good method to build QSPR models to predict the electroluminescence of materials when applied to small datasets. It was observed that descriptors related to chemical bonding and electronic structure are highly correlated with electroluminescence properties. The obtained results can help in understating the structural features related to the electroluminescence, and supporting the development of new electroluminescent materials.

  19. Discovering Relationships between Data Structures and Algorithms

    Directory of Open Access Journals (Sweden)

    Guojin Zhu

    2013-07-01

    Full Text Available There are numerous of program code resources on the web which are solutions to programming problems on online judges. These program code resources are not organized for students to learn data structures and algorithms although they contain much knowledge of data structures and algorithms. For this reason, we propose an approach to organize the program code resources together with the programming problems systematically in terms of algorithms and data structures. This approach is based on the discovery of associate relationships between data structures and algorithms by applying ontology techniques. 1073 program codes on the web which are solutions to 480 problems distributed on online judges were mined in our experiment to discover the relationships between the data structures and algorithms used in the program codes. With the discovered relationships, the program codes and the corresponding problems were organized into learning materials in terms of algorithms and data structures. We believe that it would be useful for students to learn the programming knowledge.

  20. Relationship between structural properties and electrochemical characteristics of monolithic carbon xerogel-based electrochemical double-layer electrodes in aqueous and organic electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Zeller, Mario [Bavarian Center for Applied Energy Research e.V. (ZAE Bayern), Wuerzburg (Germany); Institute of Radiology, University Clinic, University of Wuerzburg (Germany); Lorrmann, Volker; Reichenauer, Gudrun; Wiener, Matthias [Bavarian Center for Applied Energy Research e.V. (ZAE Bayern), Wuerzburg (Germany); Pflaum, Jens [Bavarian Center for Applied Energy Research e.V. (ZAE Bayern), Wuerzburg (Germany); Department of Experimental Physics VI, Julius-Maximilians-University of Wuerzburg (Germany)

    2012-05-15

    The impact of the micropore width, external surface area, and meso-/macropore size on the charging performance of electrochemical double-layer capacitor (EDLC) electrodes is systematically investigated. Nonactivated carbon xerogels are used as model electrodes in aqueous and organic electrolytes. Monolithic porous model carbons with different structural parameters are prepared using a resorcinol-formaldehyde-based sol-gel process and subsequent pyrolysis of the organic precursors. Electrochemical properties are characterized by utilizing them as EDLC half-cells operated in aqueous and organic electrolytes, respectively. Experimental data derived for organic electrolytes reveals that the respective ions cannot enter the micropores within the skeleton of the meso- and macroporous carbons. Therefore the total capacitance is limited by the external surface formed by the interface between the meso-/macropores and the microporous carbon particles forming the xerogel skeleton. In contrast, for aqueous electrolytes the total capacitance solely depends on the total surface area, including interfaces at the micropore scale. For both types of electrolytes the charging rate of the electrodes is systematically enhanced when increasing the diameter of the carbon xerogel particles from 10 to 75 nm and the meso-/macropore size from 10 to 121 nm. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Structure-cytotoxicity relationships for dietary flavonoids

    DEFF Research Database (Denmark)

    Breinholt, V.; Dragsted, L.O.

    1998-01-01

    uptake and metabolic capacity among the different cell types. In 3T3 cells fairly consistent structure-cytotoxicity relationships were found. The most cytotoxic structures tested in 3T3 cells were flavonoids with adjacent 3',4' hydroxy groups on the B-ring, such as luteolin, quercetin, myricetin, fisetin......, eriodictyol, and taxifolin. The structural requirements for cytotoxicity in the human cell lines, however, were less clear. Reduction of the cytotoxic response of the 3',4'-hydroxylated flavonoid, quercetin, by the hydroxyl radical scavenger mannitol and the metal chelator desferozamine suggests that reactive...

  2. Structural Properties of Ego Networks

    CERN Document Server

    Gupta, Sidharth; Lerman, Kristina

    2014-01-01

    The structure of real-world social networks in large part determines the evolution of social phenomena, including opinion formation, diffusion of information and influence, and the spread of disease. Globally, network structure is characterized by features such as degree distribution, degree assortativity, and clustering coefficient. However, information about global structure is usually not available to each vertex. Instead, each vertex's knowledge is generally limited to the locally observable portion of the network consisting of the subgraph over its immediate neighbors. Such subgraphs, known as ego networks, have properties that can differ substantially from those of the global network. In this paper, we study the structural properties of ego networks and show how they relate to the global properties of networks from which they are derived. Through empirical comparisons and mathematical derivations, we show that structural features, similar to static attributes, suffer from paradoxes. We quantify the diff...

  3. Properties of fast solitary structures

    Directory of Open Access Journals (Sweden)

    R. E. Ergun

    1999-01-01

    Full Text Available We present detailed observations of electromagnetic waves and particle distributions from the Fast Auroral SnapshoT (FAST satellite which reveal many important properties of large-amplitude, spatially-coherent plasma structures known as "fast solitary structures" or "electron phase space holes". Similar structures have been observed in several regions of the magnetosphere including the auroral zone, plasma sheet boundary layer, and bow shock. There has been rapid theoretical progress in understanding these structures. Solitary structures can develop from bidirectional electron beams. Once developed, the one-dimensional properties parallel to the magnetic field can be adequately described by analytical treatment as BGK structures. There remains, however, several unanswered questions. The origin of the bidirectional electron beams, the development of two-or three-dimensional structures, and the observed association with the ion cyclotron frequency are not well understood.

  4. RELATIONSHIP BETWEEN BOARD STRUCTURE AND CONSERVATISM

    Directory of Open Access Journals (Sweden)

    Shahram Gilaninia

    2011-10-01

    Full Text Available The rule of conservatism plays an important role for the. Corporate governance, data collection mechanism provides. Thereby to ensure that company assets are used efficiently. And improper distribution of assets to be managers and other groups prevent. In this paper, the relationship between board structure and conservatism has been studied. The sample includes 55 companies listed in Tehran Stock Exchange during the period 1385 to 1389.The period of investigation, gathering information about the study variables were the companies listed in Tehran Stock Exchange. The data in this study, both descriptive and inferential statistics using excel software and spss16 has been analyzed. The inferential statistics of Pearson correlation test and regression analysis, Thedescriptive statistics and data analysis using the mean and standard deviation are. The results indicate that test hypotheses, No relationship between board structure characteristics with the level of conservatism in the company are not listed in Tehran Stock Exchange.

  5. Peptide Bacteriocins--Structure Activity Relationships.

    Science.gov (United States)

    Etayash, Hashem; Azmi, Sarfuddin; Dangeti, Ramana; Kaur, Kamaljit

    2015-01-01

    With the growing concerns in the scientific and health communities over increasing levels of antibiotic resistance, antimicrobial peptide bacteriocins have emerged as promising alternatives to conventional small molecule antibiotics. A substantial attention has recently focused on the utilization of bacteriocins in food preservation and health safety. Despite the fact that a large number of bacteriocins have been reported, only a few have been fully characterized and structurally elucidated. Since knowledge of the molecular structure is a key for understanding the mechanism of action and therapeutic effects of peptide, we centered our focus in this review on the structure-activity relationships of bacteriocins with a particular focus in seven bacteriocins, namely, nisin, microcin J25, microcin B17, microcin C, leucocin A, sakacin P, and pediocin PA-1. Significant structural changes responsible for the altered activity of the recent bacteriocin analogues are discussed here. PMID:26265354

  6. Combining Theoretical Perspectives on the Organizational Structure-Performance Relationship

    Directory of Open Access Journals (Sweden)

    Starling David Hunter

    2015-08-01

    Full Text Available Much of the literature linking organization structure to performance falls into two broad research streams. One stream concerns formal structure – the hierarchy of authority or reporting relationships as well as the degree of standardization, formalization, specialization, etc. The impact of formal structure and other elements of organization design on performance is typically contingent on factors such as strategic orientation, task characteristics, and environmental conditions. The other research stream focuses on informal structure – a network of interpersonal and intra-organizational relationships. Properties of informal structure are typically shown to have a more direct (less contingent impact on organizational performance. Despite these pronounced differences in the conceptualization of organization structure, considerable overlap and complementarity exist between the two research streams. In this article, I compare and contrast a pair of exemplars from each stream – the information processing perspective and the social network perspective – with respect to their conceptualizations of organization structure and its relationship to performance. Several recommendations for future research that combines the two approaches are offered.

  7. Do institutions matter in neighbourhood commons governance? A two-stage relationship between diverse property-rights structure and residential public open space (POS quality: Kota Kinabalu and Penampang, Sabah, Malaysia

    Directory of Open Access Journals (Sweden)

    Ling Gabriel Hoh Teck

    2016-02-01

    Full Text Available Despite the existing literature regarding institutional influence ontraditional commons, there is still a comparative dearth of research that theorisesproperty-rights structure and its impact on contemporary commons. This isparticularly true for public open space (POS governance: its management andutilisation and hence its quality, of which underinvestment and overexploitationleads to increasingly negative externalities and outcomes. An interdisciplinarystudy is employed here to depict the relationships of diverse property-rightsstructure attributes – POS title existence, community existence, POS title transfer and POS site handing-over period to local government – with quality ofresidential POS. A cross-sectional survey via direct structured observation witha POS quality audit tool was conducted to collect a randomly stratified sampleof 155 Country Lease (CL POS and entire 22 Native Title (NT POS, from thedistricts of Kota Kinabalu and Penampang, Sabah, respectively. Archival searchand document analysis on data of property-rights attributes were executed aswell. Next, 2-stage Pearson’s Chi-Square ( c2 and Lambda (λ with ProportionalReduction Error feature analyses were performed. Results showed that only thesethree property-rights attributes – title deed existence, community existence andPOS site handing-over period to local government- are significantly associatedwith POS quality at significance level (p≤0.05. It is found that, although POSwith title deed and community’s involvement might not contribute to goodquality, these attributes were likely to provide better quality. On the other hand,it is found that the more recent the POS site handing over to government, thehigher the likelihood of good POS quality and vice versa. Such empirical findingsprima facie infer that: (i current local property-rights structure does matter incontributing to POS condition, particularly the effective management right whichlikely leads to better POS quality; (ii the present state-property regime in POSgovernance is adversarial; and (iii the importance of an interim privatisation andcommunal regimes leads to a better POS. Thus, these may provide policy insightsby encouraging public officials to consider reengineering the POS market via anadaptive property-rights re-alignment paradigm in the interest of addressing POSquality and sustainability issues, which warrant further research

  8. Quantitative structure-hydrophobicity relationships of molecular fragments and beyond.

    Science.gov (United States)

    Zou, Jian-Wei; Huang, Meilan; Huang, Jian-Xiang; Hu, Gui-Xiang; Jiang, Yong-Jun

    2016-03-01

    Quantitative structure-property relationship (QSPR) models were firstly established for the hydrophobic substituent constant (πX) using the theoretical descriptors derived solely from electrostatic potentials (EPSs) at the substituent atoms. The descriptors introduced are found to be related to hydrogen-bond basicity, hydrogen-bond acidity, cavity, or dipolarity/polarizability terms in linear solvation energy relationship, which endows the models good interpretability. The predictive capabilities of the models constructed were also verified by rigorous Monte Carlo cross-validation. Then, eight groups of meta- or para-disubstituted benzenes and one group of substituted pyridines were investigated. QSPR models for individual systems were achieved with the ESP-derived descriptors. Additionally, two QSPR models were also established for Rekker's fragment constants (foct), which is a secondary-treatment quantity and reflects average contribution of the fragment to logP. It has been demonstrated that the descriptors derived from ESPs at the fragments, can be well used to quantitatively express the relationship between fragment structures and their hydrophobic properties, regardless of the attached parent structure or the valence state. Finally, the relations of Hammett σ constant and ESP quantities were explored. It implies that σ and π, which are essential in classic QSAR and represent different type of contributions to biological activities, are also complementary in interaction site. PMID:26826800

  9. The structural properties of sustainable, continuous change

    DEFF Research Database (Denmark)

    Håkonsson, Dorthe Døjbak; Klaas, Johann Peter; Carroll, Timothy

    2013-01-01

    Recent studies show that the relationship between structure and inertia in changing environments may be more complex than previously held and that the theoretical logics tying inertia with flexibility and efficiency remain incomplete. Using a computational model, this article aims to clarify this...... relationship by exploring what structural properties enable continuous change in inertia-generating organizations and what their performance consequences are in dynamic environments. The article has three main findings: First, employing managers who anticipate change is not enough to generate continuous change......; it is also necessary to raise both the rate of responsiveness and desired performance. Second, continuous change increases average organizational performance and reduces its variation. Third, organizations’ capacity for continuous change is counterintuitively limited by the organizations’ capacity to...

  10. Structure-activity relationship and properties optimization of a series of quinazoline-2,4-diones as inhibitors of the canonical Wnt pathway.

    Science.gov (United States)

    Nencini, Arianna; Pratelli, Carmela; Quinn, Joanna M; Salerno, Massimiliano; Tunici, Patrizia; De Robertis, Alessandra; Valensin, Silvia; Mennillo, Federica; Rossi, Marco; Bakker, Annette; Benicchi, Tiziana; Cappelli, Federico; Turlizzi, Elisa; Nibbio, Martina; Caradonna, Nicola P; Zanelli, Ugo; Andreini, Matteo; Magnani, Matteo; Varrone, Maurizio

    2015-05-01

    Wnt signaling pathway plays a critical role in numerous cellular processes, including tumor initiation, proliferation, invasion/infiltration, metastasis formation and resistance to chemotherapy. In a drug discovery project aimed at the identification of inhibitors of the canonical Wnt pathway, we selected a series of quinazoline 2,4-diones as starting point for the therapeutic treatment of glioblastoma multiforme. Despite of poor physico-chemical properties of hit compound 1, our medicinal chemistry effort allowed the discovery and characterization of lead compound 33 (SEN461), with improved ADME profile, good bioavailability and active in vitro and in vivo in glioblastoma, gastric and sarcoma tumors. PMID:25847770

  11. Solution processable benzooxadiazole and benzothiadiazole based D-A-D molecules with chalcogenophene: field effect transistor study and structure property relationship.

    Science.gov (United States)

    Pati, Palas Baran; Senanayak, Satyaprasad P; Narayan, K S; Zade, Sanjio S

    2013-12-11

    We present here the physicochemical characterization of a series of D-A-D type molecules which comprise benzooxadiazole (BDO) and benzothiadiazole (BDT) core symmetrically linked to two aromatic-heterols (furan (F), thiophene (T) and selenophene (Se)) at 4 and 7-positions. The molecular structures of four compounds 2 (T-BDO-T), 3 (Se-BDO-Se), 5 (T-BDT-T), and 6 (Se-BDT-Se) were determined by single-crystal X-ray diffraction. The combination of chalcogen atoms of benzochalcogenadiazole and chalcogenophene in D-A-D molecules has significant impact on their molecular packing in crystal structures. Structural analyses and theoretical calculations showed that all the molecules are nearly planar. Crystal structures of 2, 3, 5, and 6 showed significant short range interactions such as ??, CH?, S?, Se?, NH, OH, SH, SeH, SO, and SeN interactions, which influence crystal packing and orientation of the capped aromatic-heterol rings with respect to the central BDO or BDT unit. The ?-stacking interactions have been observed via intermolecular overlap of the donor with acceptor units of the adjacent molecules which facilitate the charge transport process. Good thermal stability and solubility in common organic solvents make them good candidate for flexible electronics. Interestingly, the molecules 2, 3, and 6 have the propensity to form ordered crystallites when sheared during the drying process in the thin films. Devices based on these solution processable all organic FETs demonstrated hole mobility as high as 0.08 cm(2) V(-1) s(-1) and Ion/Ioff ratio of 10(4). PMID:24237045

  12. Antibacterial Barbituric Acid Analogues Inspired from Natural 3-Acyltetramic Acids; Synthesis, Tautomerism and Structure and Physicochemical Property-Antibacterial Activity Relationships

    Directory of Open Access Journals (Sweden)

    Yong-Chul Jeong

    2015-02-01

    Full Text Available The synthesis, tautomerism and antibacterial activity of novel barbiturates is reported. In particular, 3-acyl and 3-carboxamidobarbiturates exhibited antibacterial activity, against susceptible and some resistant Gram-positive strains of particular interest is that these systems possess amenable molecular weight, rotatable bonds and number of proton-donors/acceptors for drug design as well as less lipophilic character, with physicochemical properties and ionic states that are similar to current antibiotic agents for oral and injectable use. Unfortunately, the reduction of plasma protein affinity by the barbituric core is not sufficient to achieve activity in vivo. Further optimization to reduce plasma protein affinity and/or elevate antibiotic potency is therefore required, but we believe that these systems offer unusual opportunities for antibiotic drug discovery.

  13. Antibacterial barbituric acid analogues inspired from natural 3-acyltetramic acids; synthesis, tautomerism and structure and physicochemical property-antibacterial activity relationships.

    Science.gov (United States)

    Jeong, Yong-Chul; Moloney, Mark G

    2015-01-01

    The synthesis, tautomerism and antibacterial activity of novel barbiturates is reported. In particular, 3-acyl and 3-carboxamidobarbiturates exhibited antibacterial activity, against susceptible and some resistant Gram-positive strains of particular interest is that these systems possess amenable molecular weight, rotatable bonds and number of proton-donors/acceptors for drug design as well as less lipophilic character, with physicochemical properties and ionic states that are similar to current antibiotic agents for oral and injectable use. Unfortunately, the reduction of plasma protein affinity by the barbituric core is not sufficient to achieve activity in vivo. Further optimization to reduce plasma protein affinity and/or elevate antibiotic potency is therefore required, but we believe that these systems offer unusual opportunities for antibiotic drug discovery. PMID:25710842

  14. Structural and functional properties of designed globins

    Indian Academy of Sciences (India)

    Yasuhiro Isogai; Anna Ishii; Manabu Ishida; Masahiro Mukai; Motonori Ota; Ken Nishikawa; Tetsutaro Iizuka

    2000-06-01

    De novo design of artificial proteins is an essential approach to elucidate the principles of protein architecture and to understand specific functions of natural proteins and also to yield novel molecules for medical and industrial aims. We have designed artificial sequences of 153 amino acids to fit the main-chain framework of the sperm whale myoglobin structure based on the knowledge-based energy functions to evaluate the compatibility between protein tertiary structures and amino acid sequences. The synthesized artificial globins bind a single heme per protein molecule as designed, which show well-defined electrochemical and spectroscopic features characteristic of proteins with a low-spin heme. Redox and ligand binding reactions of the artificial heme proteins were investigated and these heme-related functions were found to vary with their structural uniqueness. Relationships between the structural and functional properties are discussed.

  15. Structural Relationships and Vasorelaxant Activity of Monoterpenes

    Directory of Open Access Journals (Sweden)

    Tamires Cardoso Lima

    2012-09-01

    Full Text Available Background and purpose of the study The hypotensive activity of the essential oil of Mentha x villosa and its main constituent, the monoterpene rotundifolone, have been reported. Therefore, our objective was to evaluate the vasorelaxant effect of monoterpenes found in medicinal plants and establish the structureactivity relationship of rotundifolone and its structural analogues on the rat superior mesenteric artery. Methods:Contractions of the vessels were induced with 10 muM of phenylephine (Phe in rings with endothelium. During the tonic phase of the contraction, the monoterpenes (10-8 - 10-3, cumulatively were added to the organ bath. The extent of relaxation was expressed as the percentage of Phe-induced contraction. Results:The results from the present study showed that both oxygenated terpenes (rotundifolone, (+- limonene epoxide, pulegone epoxide, carvone epoxide, and (+-pulegone and nonoxygenated terpene ((+-limonene exhibit relaxation activity. The absence of an oxygenated molecular structure was not a critical requirement for the molecule to be bioactive. Also it was found that the position of ketone and epoxide groups in the monoterpene structures influence the vasorelaxant potency and efficacy. Major conclusion The results suggest that the presence of functional groups in the chemical structure of rotundifolone is not essential for its vasorelaxant activity.

  16. Structure-barrier property relationship of biodegradable poly(butylene succinate) and poly[(butylene succinate)-co-(butylene adipate)] nanocomposites: influence of the rigid amorphous fraction.

    Science.gov (United States)

    Charlon, S; Marais, S; Dargent, E; Soulestin, J; Sclavons, M; Follain, N

    2015-11-28

    Composites composed of polyesters, poly(butylene succinate) (PBS) or poly[(butylene succinate)-co-(butylene adipate)] (PBSA), and 5 wt% of montmorillonite (CNa) or organo-modified montmorillonite (C30B) were melt-processed and transformed into films by either compression-molding or extrusion-calendering. XRD, rheological measurements and TEM images clearly indicated that films containing CNa are microcomposites, while nanocomposites were observed for those containing C30B. Using Flash DSC, it was possible, for the first time, not only to measure the heat capacity step at the glass transition of these two materials in their amorphous state, but also to investigate whether the preparation technique influenced the Rigid Amorphous Fraction (RAF) in our PBS- and PBSA-based nanocomposites. In this work, we have successfully shown the correlation between the microstructure of the films and their barrier properties, and especially the role played by the RAF. Indeed, the lowest permeabilities to gases and to water were determined in the films containing the highest RAF in both PBS- and PBSA-based materials. PMID:26489904

  17. Structure-property relationships of mullite-SiC-Al{sub 2}O{sub 3}–ZrO{sub 2} composites developed during carbothermal reduction of aluminosilicate minerals

    Energy Technology Data Exchange (ETDEWEB)

    Seifollahzadeh, P., E-mail: Pseifollahzadeh.mat@stu.yazd.ac.ir; Kalantar, M.; Ghasemi, S.S.

    2015-10-25

    Evolution of SiC and ZrO{sub 2} in the matrix of Al{sub 2}O{sub 3} or mullite have been reported to enhance a higher toughness, good thermal shock resistance (lowering thermal expansion and improving thermal conductivity) and improved creep resistance of composite materials. In this study, the structure-property relationships of mullite-Al{sub 2}O{sub 3} matrix composites have been investigated in conjunction with the evolution of reinforcing phases such as SiC–ZrO{sub 2} by an economical heat treatment process called carbothermal reduction of inorganic minerals (Kaolinite, Andalusite, Zircon). The influence of starting materials in relation with the variation in molar ratio of C/SiO{sub 2} on the phase composition, microstructures, physical and mechanical properties have been studied. Light microscopy has been supplemented with scanning electron microscopy, XRD analysis, differential thermal and thermal gravity analysis to follow the structure-property relationships. The experimental results show that with increasing of C/SiO{sub 2} ratio in starting materials, very fine SiC whiskers have been formed in the microstructures. Moreover, the densification and strength are considerable higher for ZrO{sub 2} + SiC containing composites in comparison to that of only SiC added ones. Furthermore, it has been found that the appropriate ratio of C/SiO{sub 2} with the associated firing temperature to develop a higher densification and SiC crystallization have been related to the 3.5, 1550 °C for kaolinite, 3.5, 1450 °C for zircon and 5.5, 1600 °C for andalusite containing composite samples, respectively. - Highlights: • In-situ formation of SiC whiskers in matrix of alumina + mullite composites. • Advantage of availability, abundance and economical for starting materials. • Lack of environmental problems in comparable of utilization of whiskers directly. • A mixture of coke and alumina as a protective layer instead of inert atmosphere. • Fabrication of advanced materials for high temperature applications.

  18. Features of Managers’ Personality Psychological Properties Relationship

    OpenAIRE

    Guzel Shaukatovna Gabdreeva; Alisa Ramilevna Khalfieva

    2014-01-01

    The aim of this article is researching psychological characteristics of Manager’s personality. The leadingapproach of this research is to show close relationship of gender characteristics and significant features ofManagers’ personality. It has been shown that the most characteristic qualities of effective managers arecommunication skills, strong-willed qualities and also abilities to self-setting goals and organization of actionsaimed at achieving them. Basic contributors indicating personal...

  19. Relationships between structural and electrical properties in mixed conductors duplex materials in the ZrO2-Y2O3-TiO2 ternary system

    Science.gov (United States)

    Colomer, M. T.; Daz-Moreno, S.; Boada, R.; Maczka, M.; Chaboy, J.

    2014-03-01

    Duplex materials constituted by 0.50 mol titania-doped yttria-stabilized zirconia (YSZ) and 0.50 mol titania-doped yttria-tetragonal zirconia polycrystalline (YTZP) solid solutions in the ZrO2-Y2O3-TiO2 ternary system can be obtained using different processing strategies. In this study, different amounts of TiO2 dopant and different sintering times have been used for the preparation of the duplex materials: Doping YSZ with 10 mol% of TiO2 and sintering in air for 8 h (10Ti8h) and doping YSZ with 15 mol% of TiO2 and sintering in air for 2 h (15Ti2h) are both successful routes to obtain duplex materials. If we compare the field emission scanning electron microscopy-energy dispersive x-ray analyses of each cubic and each tetragonal solid solution of the two duplex materials, we conclude that the composition of each phase is different from each other, as was expected. The total ionic conductivity of both duplex samples is strongly reduced with respect to that of YSZ, and this reduction increases with the Ti content. In addition, the activation energy for ionic migration in 10Ti8h and 15Ti2h is lower than that for YSZ but higher than that for YTZP, as expected in terms of the relative amount of both YSZ and YTZP fractions in the materials. X-ray absorption spectroscopy (XAS) results, both x-ray absorption near-edge structure and extended x-ray absorption fine structure, show that Ti is sixfold coordinated in both the cubic and tetragonal phases of the duplex materials, departing from the eightfold coordination expected if a simple substitution at the Zr sites would take place. The XAS results also point out that the ability of Ti to trap oxygen vacancies in the cubic phase increases as Ti content does, in agreement with the electrical conductivity behavior, which cannot be accounted for in terms of a dilution effect.

  20. Aggregation-structure-elasticity relationship of gels

    Science.gov (United States)

    Ma, Hang-Shing

    Aerogel is a mesoporous, low-density material which is desirable for applications like thermal insulation and low-k interlayer dielectric. However, its lack of mechanical integrity hinders its development. Experiments have shown that aerogels exhibit a scaling relationship E ∝ rho m between modulus E and density rho, with the exponent m usually between 3 and 4. The objective of the dissertation is to use computer modeling to understand how the random aggregation process accounts for the fractal structure and the compliant nature of aerogels. Model gels were created by the diffusion-limited cluster-cluster aggregation (DLCA), which simulates random aggregation leading to the sol-gel transition. Then each resulting structure was modeled as an elastic beam network and numerically compressed using the finite element method (FEM). Analyses showed that the DLCA gels reproduced the scaling relationship after trimming the non-contributive dangling branches from the mechanically efficient looped networks. The dangling bond deflection (DEF) model was therefore developed to model the random rotational movement of the dangling branches and the subsequent loop structure formation. Model gels with extensive loops and negligible dangling branches were simulated by combining the DLCA and DEF models. Representation of the aerogel networks by the DLCADEF models was validated for the resemblance of the fractal geometry and elastic behavior. The lack of mechanical integrity in aerogels is a natural consequence of the random aggregation and the resulting fractal structure. Fractal clusters are created in the early stage of aggregation, each of which is characterized by a dense core and sparse perimeter. These clusters grow in size until they percolate at the gel point by knitting together at the perimeters. The gel structure possesses a "blob-and-link" architecture, with the blobs representing the rigid cores of the fractal clusters, and the links corresponding to the tenuous chains formed between the clusters at percolation. Finite element analysis illustrates that the strain energy always localizes at the links in the DLCADEF gels. Therefore the stiffness of an aerogel is reduced by the presence of these compliant links. The key to synthesizing stiffer gels is to homogenize the distribution and cross-linking of mass during the formation of the network.

  1. SnO{sub 2} nanocrystals synthesized by microwave-assisted hydrothermal method: towards a relationship between structural and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Mendes, Paulo G. [UEPG-Universidade Estadual de Ponta Grossa, Department of Materials Science, INCTMN, LIMAC, CIPP (Brazil); Moreira, Mario L., E-mail: mlucio@liec.ufscar.br [UNESP-Universidade Estadual Paulista, Department of Physical Chemistry, Institute of Chemistry, INCTMN, LIEC (Brazil); Tebcherani, Sergio M. [UEPG-Universidade Estadual de Ponta Grossa, Department of Materials Science, INCTMN, LIMAC, CIPP (Brazil); Orlandi, Marcelo O. [UNESP-Universidade Estadual Paulista, Department of Physical Chemistry, Institute of Chemistry, INCTMN, LIEC (Brazil); Andres, J. [University of Jaume I, Department of Experimental Sciences (Spain); Li, Maximu S. [USP, Instituto de Fisica, INCTMN (Brazil); Diaz-Mora, Nora [Parque Tecnologico de Itaipu (PTI), Laboratorio de Materiais (LAMAT/UNIOESTE) (Brazil); Varela, Jose A.; Longo, Elson [UNESP-Universidade Estadual Paulista, Department of Physical Chemistry, Institute of Chemistry, INCTMN, LIEC (Brazil)

    2012-03-15

    The exploration of novel synthetic methodologies that control both size and shape of functional nanostructure opens new avenues for the functional application of nanomaterials. Here, we report a new and versatile approach to synthesize SnO{sub 2} nanocrystals (rutile-type structure) using microwave-assisted hydrothermal method. Broad peaks in the X-ray diffraction spectra indicate the nanosized nature of the samples which were indexed as a pure cassiterite tetragonal phase. Chemically and physically adsorbed water was estimated by TGA data and FT-Raman spectra to account for a new broad peak around 560 cm{sup -1} which is related to defective surface modes. In addition, the spherical-like morphology and low dispersed distribution size around 3-5 nm were investigated by HR-TEM and FE-SEM microscopies. Room temperature PL emission presents two broad bands at 438 and 764 nm, indicating the existence of different recombination centers. When the size of the nanospheres decreases, the relative intensity of 513 nm emission increases and the 393 nm one decreases. UV-Visible spectra show substantial changes in the optical absorbance of crystalline SnO{sub 2} nanoparticles while the existence of a small tail points out the presence of localized levels inside the forbidden band gap and supplies the necessary condition for the PL emission.

  2. Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships.

    Science.gov (United States)

    Srebro, Monika; Autschbach, Jochen

    2013-09-01

    Metal NMR shielding and electric-field gradient (EFG) tensors are examined by quantum-chemical calculations for a set of 14 titanium(IV) complexes. Benchmarks are performed for titanocene chlorides that have been characterized recently by solid-state NMR experiments, focusing on the dependence of Ti(IV) NMR parameters on the computational model in terms of the choice of the density functional, and considering molecular clusters versus infinite-periodic solid. Nearest-neighbor and long-range effects in the solid state are found to influence NMR parameters in systems without spatially extended ligands. Bulky ligands increase the fraction of local structure and bonding information encoded in the EFG tensors by reducing intermolecular interactions. Next, Ti shielding constants and EFG tensors for a variety of olefin (co)polymerization catalysts are analyzed in terms of contributions from localized molecular orbitals representing Lewis bonds and lone pairs. Direct links between the observed theoretical trends and the local bonding environment around the Ti metal center are found. A specific dependence of the Ti EFG tensors on the exact arrangement and type of surrounding bonds is demonstrated, providing a basis for further studies on solid-supported titanium catalytic systems. PMID:23893790

  3. Magnetic properties of nanotube structures

    International Nuclear Information System (INIS)

    With the discovery of carbon nanotube structures, a new class of materials with a reduced dimensionality has been introduced. Among various forms of carbon nanotubes, the single-walled nanotube has attracted much attention because of its unique structural and electrical properties. In this work, we have considered nanotube models of armchair (2,2) and zigzag (4,0) with one ? orbital per atom. We have studied the magnetic thermodynamic properties of these models using a single Hubbard model at half-filling. In these calculations we have used the grand canonical quantum Monte Carlo method. Our results show the temperature and field dependence of the magnetic susceptibility, subtracting the diamagnetic contribution, of the considered nanotube models in very good qualitative agreement with the experimental data for a mixture of nanotubes of different diameters

  4. Glucoamylase: structure/function relationships, and protein engineering

    DEFF Research Database (Denmark)

    Sauer, J; Sigurskjold, B W; Christensen, U; Frandsen, T P; Mirgorodskaya, E; Harrison, M; Roepstorff, P; Svensson, B

    2000-01-01

    Glucoamylases are inverting exo-acting starch hydrolases releasing beta-glucose from the non-reducing ends of starch and related substrates. The majority of glucoamylases are multidomain enzymes consisting of a catalytic domain connected to a starch-binding domain by an O-glycosylated linker region...... fundamental structure/function relationships in the binding and catalytic mechanisms. In parallel, issues of relevance for application have been pursued using protein engineering to improve the industrial properties. The present review focuses on recent findings on the catalytic site, mechanism of action......, substrate recognition, the linker region, the multidomain architecture, the engineering of specificity and stability, and roles of individual substrate binding subsites....

  5. Characterization of Enzyme Structure-Function Relationship of Adenylosuccinate Lyase

    Science.gov (United States)

    Ray, Stephen; Patterson, David; Ghosh, Kingshuk; Wilkinson, Terry; Shaheen, Sean

    2009-10-01

    Adenylosuccinate lyase (ADSL) is an enzyme involved in de novo purine biosynthesis required for several important biological functions. Occasionally disturbances within the enzyme occur, causing a disorder known as ADSL deficiency. It is likely these mutations affect the formation of the tetramer structure by protein misfolding or aggregation. We are beginning to study fundamental properties of the enzyme structure-function relationship of Wild-Type ADSL compared to mutants associated with ADSL Deficiency with two major studies: i) Stability and formation of multimeric complexes in a heterogeneous pool of other structures, ii) Enzymatic activity and reaction kinetics studies by measuring reaction rates of the conversion of substrate into products and enzyme substrate complex formation equilibrium. Our group has successfully expressed Wild-Type (WT) and the mutants R426H and A291V in a protein expression vector and have measured their respective enzyme activity after purification. Modelling approaches for molecular interactions of monomer subunits show the trimer structure could be problematic. We have also carried out our preliminary analysis of the structure-function relationship using microscopic model for the A291V mutant compared to the WT protein.

  6. Structure-property relationships in polymer nanocomposites

    OpenAIRE

    Matveeva, Anna

    2015-01-01

    Considera-se que os nanotubos de carbono/nanofibras de carbono (CNTs/CNFs) esto entre os reforos mais promissores para melhorar as propriedades mecnicas dos polmeros, oferecendo tambm uma condutividade eltrica e trmica melhorada. Devido sua razo de aspeto e rea de superfcie excecionalmente elevadas em combinao com uma baixa densidade, mesmo pequenas fraes volumtricas podem potencialmente transferir as suas propriedades superiores para uma matriz polimrica. Con...

  7. Structure–property relationship of specialty elastomer–clay nanocomposites

    Indian Academy of Sciences (India)

    Anirban Ganguly; Madhuchhanda Maiti; Anil K Bhowmick

    2008-06-01

    The present work deals with the synthesis of specialty elastomer [fluoroelastomer and poly (styrene--ethylene-co-butylene--styrene (SEBS)]–clay nanocomposites and their structure–property relationship as elucidated from morphology studies by atomic force microscopy, transmission electron microscopy and X-ray diffraction and physico-mechanical properties. Due to polarity match, hydrophilic unmodified montmorillonite clay showed enhanced properties in resulting fluoroelastomer nanocomposites, while hydrophobic organo-clay showed best results in SEBS nanocomposites.

  8. Quasicrystals Structure and Physical Properties

    CERN Document Server

    Trebin, Hans-Rainer

    2003-01-01

    A comprehensive and up-to-date review, covering the broad range of this outstanding class of materials among intermetallic alloys. Starting with metallurgy and characterization, the authors continue on to structure and mathematical modeling. They use this basis to move on to dealing with electronic, magnetic, thermal, dynamic and mechanical properties, before finally providing an insight into surfaces and thin films. The authors belong to a research program on quasicrystals, sponsored by the German Research Society and managed by Hans-Rainer Trebin, such that most of the latest results are pre

  9. Distributing Correlation Coefficients of Linear Structure-Activity/Property Models

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACA

    2011-12-01

    Full Text Available Quantitative structure-activity/property relationships are mathematical relationships linking chemical structure and activity/property in a quantitative manner. These in silico approaches are frequently used to reduce animal testing and risk-assessment, as well as to increase time- and cost-effectiveness in characterization and identification of active compounds. The aim of our study was to investigate the pattern of correlation coefficients distribution associated to simple linear relationships linking the compounds structure with their activities. A set of the most common ordnance compounds found at naval facilities with a limited data set with a range of toxicities on aquatic ecosystem and a set of seven properties was studied. Statistically significant models were selected and investigated. The probability density function of the correlation coefficients was investigated using a series of possible continuous distribution laws. Almost 48% of the correlation coefficients proved fit Beta distribution, 40% fit Generalized Pareto distribution, and 12% fit Pert distribution.

  10. Fullerenes: Chemical structure and properties

    Directory of Open Access Journals (Sweden)

    Paraskevi Papaioannidou

    2010-10-01

    Full Text Available Fullerenes are molecules composed entirely of carbon with spherical (buckyballs, ellipsoid, tubular (nanotubes or a combination shape (nanobuds. They consist of hexagonal and pentagonal (sometimes also heptagonal rings, with the latter necessary for the curvature of the molecule. Each carbon is sp2 hybridized and it is connected to other carbon atoms by one double bond and two single bonds. The smallest fullerene in which no two pentagons share an edge is C60, and as such it is the most common. The structure of C60 is that of a truncated icosahedron. Each vertex is replaced by a five-membered ring a pentagon. This process also converts each of the twenty former triangular faces into six-membered rings hexagons, with a carbon atom at the corners of each hexagon and a bond along each edge. Because the molecular strain tends to be concentrated in the five-membered rings that are responsible for closure, structures that avoid contiguous (edge-sharing pentagons are particularly stable. It turns out that C60 and C70 are the smallest carbon clusters for which this can be achieved. They behave chemically and physically as electron-deficient alkenes rather than electron rich aromatic systems. They are soluble in organic solvents and they can easily accept electrons. Fullerenes modification by the addition of hydroxyl groups (fullerenols, can increase their solubility in water. Nanotubes are long, extremely thin, cylindrical carbon structures consisting of hexagonal graphite molecules attached at the edges. They are like rolled-up graphene sheets. Nanotubes may have a single cylinder or two or more concentric cylinders. Nanotubes have the following characteristics: wall thickness, number of concentric cylinders, cylinder radius, and cylinder length. Some nanotubes have a property called chirality, an expression of longitudinal twisting. Depending on their structure, nanotubes can have a metallic character or behave as semiconductors, and thus offer possibilities to create semiconductorsemiconductor and semiconductormetal junctions, useful in devices. They are extremely strong materials and have good thermal conductivity. These structures may be assembled into microscopic mechanical systems called nanomachines. Because graphite can behave as a semiconductor, nanotubes might be used to build microscopic resistors, capacitors, inductors, diodes, or transistors. Concentric nanotubes might store electric charges because of capacitance among the layers, facilitating the construction of high-density memory chips. Fullerenes are chemically reactive and can be added to polymer structures to create new co-polymers with specific physical and mechanical properties. Their application as polymer transistors [Organic Field Effect Transistors (OFETS] and photodetectors has also been increasing. Because their electrical resistance changes significantly when other molecules are attached to the carbon atoms, they can be used in developing sensors that can detect chemical vapors such as carbon monoxide or biological molecules. Another property of medical interest is that they can easily penetrate membranes and cell walls and serve as drug delivery systems. Fullerenes are powerful antioxidants, reacting readily and at a high rate with free radicals, which are often the cause of cell damage or death. They behave like "radical sponges," as they can sponge-up and neutralize 20 or more free radicals per fullerene molecule. The most interesting property for medical use is their antioxidant activity and their sensing/detecting ability, and the most interesting potential application of fullerenes in nanopharmacology is the development of targeted drug delivery systems.

  11. Structural changes in latosols of the cerrado region: I - relationships between soil physical properties and least limiting water range / Alteraes estruturais de latossolos representativos da regio do cerrado: I - relaes entre propriedades fsicas do solo e intervalo hdrico timo

    Scientific Electronic Library Online (English)

    Eduardo da Costa, Severiano; Geraldo Csar de, Oliveira; Moacir de Souza, Dias Jnior; Katia Aparecida de Pinho, Costa; Fabiano Guimares, Silva; Silvio Marcos, Ferreira Filho.

    2011-06-01

    Full Text Available Apesar do elevado potencial agrcola dos Latossolos da regio do Cerrado brasileiro, quando inseridos no processo produtivo sob sistemas de manejo inadequados, o seu espao poroso pode ser seriamente alterado, levando sua rpida degradao. Como consequncia, tem-se observado acelerao do process [...] o erosivo e assoreamento dos mananciais associados na paisagem. Dessa forma, o presente trabalho teve por objetivo avaliar as alteraes estruturais de Latossolos do municpio de Rio Verde, GO, por meio da caracterizao do intervalo hdrico timo (IHO), e as relaes entre IHO e demais propriedades fsicas desses solos. O estudo foi conduzido utilizando-se amostras coletadas no horizonte Bw de cinco Latossolos oxdicos representativos da variabilidade textural observada nos Latossolos ocorrentes no bioma Cerrado. Foram determinados o IHO e os atributos fsico-hdricos dos solos em diversos estados de compactao induzidos por compresso uniaxial. Os resultados indicaram que a compactao do solo resultou desde benefcios ao crescimento das plantas, relacionados ao aumento na reteno de gua, at condies de severas restries s suas funes edficas, sendo observadas relaes inversas entre o contedo de argila e os valores de densidade do solo (Ds) nas diversas condies estruturais. A Ds correspondente macroporosidade crtica do solo (DscMAC) foi mais restritiva ao manejo sustentvel dos Latossolos estudados que a Ds crtica correspondente ao IHO (DscIHO). A maior compactao permissvel observada nesses Latossolos oxdicos deve-se elevada porosidade de aerao conferida pela estrutura do tipo granular. Abstract in english The agricultural potential of Latosols of the Brazilian Cerrado region is high, but when intensively cultivated under inappropriate management systems, the porosity can be seriously reduced, leading to rapid soil degradation. Consequently, accelerated erosion and sedimentation of springs and creeks [...] have been observed. Therefore, the objective of this study was to evaluate structural changes of Latosols in Rio Verde, Gois, based on the Least Limiting Water Range (LLWR), and relationships between LLWR and other physical properties. Soil samples were collected from the B horizons of five oxidic Latosols representing the textural variability of the Latosols of the Cerrado biome. LLWR and other soil physical properties were determined at various soil compaction degrees induced by uniaxial compression. Soil compaction caused effects varying from enhanced plant growth due to higher water retention, to severe restriction of edaphic functions. Also, inverse relationships were observed between clay content and bulk density values (Bd) under different structural conditions. Bd values corresponding to critical soil macroporosity (BdcMAC) were more restrictive to a sustainable use of the studied Latosols than the critical Bd corresponding to LLWR (BdcLLWR). The high tolerable compression potential of these oxidic Latosols was related to the high aeration porosity associated to the granular structure.

  12. Mixture designs to assess composition-structure-property relationships in SiO₂-CaO-ZnO-La₂O₃-TiO₂-MgO-SrO-Na₂O glasses: potential materials for embolization.

    Science.gov (United States)

    Kehoe, Sharon; Langman, Maxine; Werner-Zwanziger, Ulli; Abraham, Robert J; Boyd, Daniel

    2013-09-01

    Embolization with micron-sized particulates is widely applied to treat uterine fibroids. The objective of this work was to develop mixture designs to predict materials composition-structure-property relationships for the SiO₂-CaO-ZnO-La₂O₃-TiO₂-MgO-SrO-Na₂O glass system and compare its fundamental materials properties (density and cytocompatibility), against a state-of-the-art embolic agent (contour polyvinyl alcohol) to assess the potential of these materials for embolization therapies. The glass structures were evaluated using ²⁹Si MAS NMR to identify chemical shift and line width; the particulate densities were determined using helium pycnometry and the cell viabilities were assessed via MTT assay. ²⁹Si MAS NMR results indicated peak maxima for each glass in the range of -82.3 ppm to -89.9 ppm; associated with Q² to Q³ units in silicate glasses. All experimental embolic compositions showed enhanced in vitro compatibility in comparison to Contour PVA with the exceptions of ORP9 and ORP11 (containing no TiO₂). In this study, optimal compositions for cell viability were obtained for the following compositional ranges: 0.095-0.188 mole fraction ZnO; 0.068-0.159 mole fraction La₂O₃; 0.545-0.562 mole fraction SiO₂ and 0.042-0.050 mole fraction TiO₂. To ensure ease of producibility in obtaining good melts, a maximum loading of 0.068 mole fraction La₂O₃ is required. This is confirmed by the desirability approach, for which the only experimental composition (ORP5) of the materials evaluated was presented as an optimum composition; combining high cell viability with ease of production (0.188 mole fraction ZnO; 0.068 mole fraction La₂O₃; 0.562 mole fraction SiO₂ and 0.042 mole fraction TiO₂). PMID:22863846

  13. Structure-property relationships in radical-cation (electron-donor molecule) and anion-based (including fullerides) organic superconductors and their use in the design of new materials

    Energy Technology Data Exchange (ETDEWEB)

    Williams, J.M.; Carlson, K.D.; Kini, A.M. [Argonne National Lab., IL (United States)

    1993-08-01

    The presently known structure-property relations that have been developed for organic superconductors based on the ET molecule (b- phases and k-phases), and the C{sub 60}-anion-based fullerides, and their use in the structural design of new superconducting materials are discussed. 12 refs, 11 figs, 4 tabs.

  14. THE PRACTICE OF STRUCTURE ACTIVITY RELATIONSHIPS (SAR) IN TOXICOLOGY

    Science.gov (United States)

    Both qualitative and quantitative modeling methods relating chemical structure to biological activity, called structure-activity relationship analyses or SAR, are applied to the prediction and characterization of chemical toxicity. This minireview will discuss some generic issue...

  15. Structure-composition relationships and optical properties in cerium-substituted (Sr,Ba)3(Y,La)(BO3)3 borate phosphors

    Energy Technology Data Exchange (ETDEWEB)

    Denault, Kristin A.; Cheng, Zhiyuan; Brgoch, Jakoah; DenBaars, Steven P.; Seshadri, Ram [UCSB

    2013-12-04

    Relationships between the structure and composition, and their influence on the optical properties, of a family of cerium-substituted borate compounds with formula A3RE(BO3)3 (A = Ba, Sr; RE = Y, La) are studied using a combination of high resolution synchrotron X-ray powder diffraction and photoluminescence. Examination of the coordination environment of the Ce3+ active site polyhedra coupled with photoluminescence at 77 K reveal three distinct excitation bands corresponding to Ce3+ located on three distinct crystallographic sites. Comparing the position of these excitation bands with crystal field splitting effects due to changes in polyhedral volumes and distortions suggest an assignment of the three excitation bands. These compounds are efficiently excited by UV light (≈340 nm) with blue emission at a maximum wavelength of 413 nm for Ba3Y(BO3)3:Ce3+,Na+, 422 nm for Sr3Y(BO3)3:Ce3+,Na+, and 440 nm for Sr3La(BO3)3:Ce3+,Na+. The most efficient compound was determined to be Sr3La(BO3)3:Ce3+,Na+ with a quantum yield of 50%.

  16. Mereology of Quantitative Structure-Activity Relationships Models

    Directory of Open Access Journals (Sweden)

    Guillermo Restrepo

    2015-12-01

    Full Text Available In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed: from those regarding bulk substances as wholes and molecular entities as parts and to mereologies where the wholes are molecules whose parts are atoms, structured subsets of atoms, nuclei and electronic densities. We suggest a relationship between successful QSAR models and a deep understanding of the mereologies used and the ways they are intertwined. We note that QSAR modelers prefer the mereology of substance-molecule and then discuss how that is related to simplicity and computational capacity. Historical questions are opened, e.g. how the mereologies of substances have changed over time? and why they are mostly oriented toward organic chemistry?

  17. The Relationship between Residential Property Development and Property Tax generation in Ibadan North, Oyo State

    OpenAIRE

    Ajayi M. T. A.; Ogunbajo A. Rukaiyat; Sule I. Abass; Abdulkareem Sekinat

    2014-01-01

    This paper examined the relationship between residential property development and property tax generation in Ibadan North Local Government, Oyo State- Nigeria. Data on residential properties within the Local Government for an eleven year period (1999 – 2010) was obtained from the appropriate planning authority, while records of property taxes generated within the same eleven year period was sourced from the taxing authority within the local government. Regression analysis was used to examine ...

  18. Learning the Structure of Biomedical Relationships from Unstructured Text.

    Science.gov (United States)

    Percha, Bethany; Altman, Russ B

    2015-07-01

    The published biomedical research literature encompasses most of our understanding of how drugs interact with gene products to produce physiological responses (phenotypes). Unfortunately, this information is distributed throughout the unstructured text of over 23 million articles. The creation of structured resources that catalog the relationships between drugs and genes would accelerate the translation of basic molecular knowledge into discoveries of genomic biomarkers for drug response and prediction of unexpected drug-drug interactions. Extracting these relationships from natural language sentences on such a large scale, however, requires text mining algorithms that can recognize when different-looking statements are expressing similar ideas. Here we describe a novel algorithm, Ensemble Biclustering for Classification (EBC), that learns the structure of biomedical relationships automatically from text, overcoming differences in word choice and sentence structure. We validate EBC's performance against manually-curated sets of (1) pharmacogenomic relationships from PharmGKB and (2) drug-target relationships from DrugBank, and use it to discover new drug-gene relationships for both knowledge bases. We then apply EBC to map the complete universe of drug-gene relationships based on their descriptions in Medline, revealing unexpected structure that challenges current notions about how these relationships are expressed in text. For instance, we learn that newer experimental findings are described in consistently different ways than established knowledge, and that seemingly pure classes of relationships can exhibit interesting chimeric structure. The EBC algorithm is flexible and adaptable to a wide range of problems in biomedical text mining. PMID:26219079

  19. Asymptotic Properties of Parameters for Linear Circular Functional Relationship Model

    Directory of Open Access Journals (Sweden)

    A.G. Hussin

    2008-01-01

    Full Text Available This study discusses the asymptotic properties of parameters for unreplicated linear circular functional relationship model. The model is formulated assuming both variables are circular, subject to errors and there is a linear relationship between them. The Maximum Likelihood Estimation (MLE have been used to estimate the slope parameters (β, intercept (α and error concentration parameters for both variables which are κ and v, respectively. The Fisher information matrix have been derived and based on this we estimated the asymptotic covariance matrix of

  20. Discovering Relationships between Data Structures and Algorithms

    OpenAIRE

    Guojin Zhu; Zhiyue Yu; Jiyun Li

    2013-01-01

    There are numerous of program code resources on the web which are solutions to programming problems on online judges. These program code resources are not organized for students to learn data structures and algorithms although they contain much knowledge of data structures and algorithms. For this reason, we propose an approach to organize the program code resources together with the programming problems systematically in terms of algorithms and data structures. This approach is based on the ...

  1. Structural relaxation: low temperature properties

    International Nuclear Information System (INIS)

    We discuss the changes in transport and superconducting properties of amorphous Zr70Cu30, induced by thermal relaxation. The experimental results are used to investigate the relation between the microscopic parameters and the observed physical properties. It is shown that the density of eletronic states determines the shift Tc as well as the variation of the electrical resistivity. It is necessary to assume strong hybridization between s and d bands to understand the eletrodynamic response of the superconductor. (Author)

  2. Structure and physical properties of silkworm cocoons

    OpenAIRE

    Chen, F.; Porter, D; Vollrath, F.

    2012-01-01

    Silkworm cocoons have evolved a wide range of different structures and combinations of physical and chemical properties in order to cope with different threats and environmental conditions. We present our observations and measurements on 25 diverse types of cocoons in a first attempt to correlate physical properties with the structure and morphology of the cocoons. These two architectural parameters appear to be far more important than the material properties of the silk fibres themselves. We...

  3. Investigation of structure-properties relationship in a novel family of halogenoantimonates(III) and halogenobismuthates(III) with morpholinium cation: [NH2(C2H4)2O]MX4. Crystal structure, phase transitions and dynamics of molecules.

    Science.gov (United States)

    Owczarek, Magdalena; Jakubas, Ryszard; Pietraszko, Adam; Medycki, Wojciech; Baran, Jan

    2013-11-14

    Three new organic-inorganic hybrids based on halogenoantimonates(III) and halogenobismuthates(III) with the morpholinium cation, [NH2(C2H4)2O]SbCl4, [NH2(C2H4)2O]SbBr4 and [NH2(C2H4)2O]BiBr4, have been prepared and characterized with DSC, TGA, DTA and single-crystal X-ray diffraction. The common feature of the crystal structures of the studied compounds is the presence of polyanionic ([MX4]∞(-)) and morpholinium (head-to-tail configuration) chains, which expand themselves parallel to each other. The antimonate derivatives are isomorphous, crystallizing in a centrosymmetric orthorhombic Pbca space group and show no phase transitions (PTs) between 110 and 370 K. On the other hand, [NH2(C2H4)2O]BiBr4 undergoes two first-order structural PTs: I ↔ II at 321/343 K (cooling/heating) and II ↔ III at 285/289 K (cooling/heating). The mechanism of the PTs is discussed on the basis of crystallographic data and (1)H NMR and infrared spectroscopy. The PT at 343 K is accompanied by a spectacular switching of the spin-lattice T1 relaxation pathway. Structural parameters analysis has been performed to discuss a structure-properties relationship. PMID:23999763

  4. The Relationship Communication Structure - Uncertainty Avoidance

    Directory of Open Access Journals (Sweden)

    Doru Alexandru Pleşea

    2011-11-01

    Full Text Available As today’s society heads towards digitalization, the virtual environment gains a growing importance. Shaping the e-environment in accordance to the real environment in order to favour the activities and processes going to take place there requires a thorough design. However, cultural attributes of reflected inherently by design play a core part in how the information displayed on websites is perceived. The present paper aims to bring a perspective about transposing the proper communication structure into the website design, from the cultural point of view and from genders point of view, as it resulted from a research of Romanian students from Bucharest Academy of Economic Studies

  5. Analyzing the sequence-structure relationship of a library of local structural prototypes.

    Science.gov (United States)

    Benros, Cristina; de Brevern, Alexandre G; Hazout, Serge

    2009-01-21

    We present a thorough analysis of the relation between amino acid sequence and local three-dimensional structure in proteins. A library of overlapping local structural prototypes was built using an unsupervised clustering approach called "hybrid protein model" (HPM). The HPM carries out a multiple structural alignment of local folds from a non-redundant protein structure databank encoded into a structural alphabet composed of 16 protein blocks (PBs). Following previous research focusing on the HPM protocol, we have considered gaps in the local structure prototype. This methodology allows to have variable length fragments. Hence, 120 local structure prototypes were obtained. Twenty-five percent of the protein fragments learnt by HPM had gaps. An investigation of tight turns suggested that they are mainly derived from three PB series with precise locations in the HPM. The amino acid information content of the whole conformational classes was tackled by multivariate methods, e.g., canonical correlation analysis. It points out the presence of seven amino acid equivalence classes showing high propensities for preferential local structures. In the same way, definition of "contrast factors" based on sequence-structure properties underline the specificity of certain structural prototypes, e.g., the dependence of Gly or Asn-rich turns to a limited number of PBs, or, the opposition between Pro-rich coils to those enriched in Ser, Thr, Asn and Glu. These results are so useful to analyze the sequence-structure relationships, but could also be used to improve fragment-based method for protein structure prediction from sequence. PMID:18977232

  6. Structure-activity relationships of bumetanide derivatives

    DEFF Research Database (Denmark)

    Pedersen, Kasper Lykke; Töllner, Kathrin; Römermann, Kerstin; Feit, Peter W; Erker, Thomas; MacAulay, Nanna; Löscher, Wolfgang

    2015-01-01

    BACKGROUND AND PURPOSE: The N-K-Cl cotransporters (NKCCs) mediate the coupled, electroneutral movement of Na(+) , K(+) and Cl(-) ions across cell membranes. There are two isoforms of this cation co-transporter, NKCC1 and NKCC2. NKCC2 is expressed primarily in the kidney and is the target of...... diuretics such as bumetanide. Bumetanide was discovered by screening ∼5000 3-amino-5-sulfamoylbenzoic acid derivatives, long before NKCC2 was identified in the kidney. Therefore, structure-activity studies on effects of bumetanide derivatives on NKCC2 are not available. EXPERIMENTAL APPROACH: In this study...... and its derivatives in dogs and their inhibition of hNKCC2A (r(2) = 0.817; P < 0.01). Replacement of the carboxylic group of bumetanide by a non-ionic residue, for example, an anilinomethyl group, decreased inhibition of hNKCC2A, indicating that an acidic group was required for transporter inhibition...

  7. Microstructural-electrical property relationships in high-conductivity zirconias

    International Nuclear Information System (INIS)

    The relationship between electrical properties and microstructure has been examined for calcia and calcia + magnesia partially stabilized zirconia as a function of thermal history at a typical two-phase aging temperature and for yttria fully stabilized zirconia as a function of small additions of SiO2 and Al2O3. The evolution of the experimental complex resistivity plots has been correlated with grain-interior and grain-boundary microstructures as determined by optical, scanning, and transmission electron microscopy (at 100 and 1000 kV potentials), X-ray diffraction, and X-ray microanalysis

  8. Relationship between Dielectric Properties and Microphonics of Mulutilayer Ceramic Capacitors

    Science.gov (United States)

    Inoue, Noriyuki; Kawasaki, Kenichi; Sano, Harunobu; Morimoto, Tadashi

    2006-09-01

    As a result of investigating the relationship between the dielectric properties of BaTiO3-based dielectrics and the microphonics of multilayer ceramic capacitors (MLCCs), it was confirmed that microphonics, electric-induced strain, and polarization have very high correlation, and piezostriction becomes dominant in electric-induced strain when high DC bias is applied to BaTiO3-based dielectrics in spite of their very low spontaneous polarizations. Dielectrics with a large paraelectric phase area in which rare-earth elements have diffused into BaTiO3 are useful for applications of MLCCs, especially under high DC bias.

  9. Blends based on poly(lactic acid) : structure/rheology/processing relationship

    OpenAIRE

    Al-Itry, Racha

    2012-01-01

    The ultimate aim of the present thesis focuses on the structure/processing/properties relationship of the PLA/PBAT materials. The latters are intended for food packaging in order to replace poly (ethylene terephthalate (PET). However, PLA has a limited processability in conventional technologies of plastics industry. The strengthening of its melt properties has been achieved through the incorporation of a multifunctional epoxide, able to react with the end chains of polyesters. Furthermore, P...

  10. Structure-function relationship in hierarchical model of brain networks

    OpenAIRE

    Zemanov, Lucia

    2008-01-01

    The mammalian brain is, with its numerous neural elements and structured complex connectivity, one of the most complex systems in nature. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex networks. Here, we try to shed some light on the relationship between structural and functional connectivities by studying synchronization dynamics in a realistic anatomical network ...

  11. Exploring Solid-State Structure and Physical Properties: A Molecular and Crystal Model Exercise

    Science.gov (United States)

    Bindel, Thomas H.

    2008-01-01

    A crystal model laboratory exercise is presented that allows students to examine relations among the microscopic-macroscopic-symbolic levels, using crystalline mineral samples and corresponding crystal models. Students explore the relationship between solid-state structure and crystal form. Other structure-property relationships are explored. The

  12. Relationship between the structural stability with the types and land uses in southeastern Spain

    International Nuclear Information System (INIS)

    Structural stability is one of the most important physical properties and is proposed as an indicator of quality. The aim of this study is to see the possible relationship between this property with soil types and uses of them. In this paper we have selected the Mazarron area based on their environmental characteristics and has taken forty-one topsoil samples, after analysis and study of the relationship between its structural stability with soil types and uses of same, we find a closer relationship in the case of uses that type, so that the natural soil as the percentage of stable aggregates close to 75%, while in soils anthropized this value reaches 44 %. (Author) 6 refs

  13. Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

    OpenAIRE

    Ana-Maria Lacrămă; Putz, Mihai V.

    2007-01-01

    A novel quantitative structure-activity (property) relationship model, namely Spectral-SAR, is presented in an exclusive algebraic way replacing the old-fashioned multi-regression one. The actual S-SAR method interprets structural descriptors as vectors in a generic data space that is further mapped into a full orthogonal space by means of the Gram-Schmidt algorithm. Then, by coordinated transformation between the data and orthogonal spaces, the S-SAR equation is given under simple determinan...

  14. Relaxation, Structure, and Properties of Semicoherent Interfaces

    Science.gov (United States)

    Shao, S.; Wang, J.

    2016-01-01

    Materials containing a high density of interfaces are promising candidates for future energy technologies because interfaces acting as sources, sinks, and barriers for defects can improve mechanical and irradiation properties of materials. A semicoherent interface widely occurring in various materials is composed of a network of misfit dislocations and coherent regions separated by misfit dislocations. In this article, we review the relaxation mechanisms, structure, and properties of (111) semicoherent interfaces in face-centered cubic structures.

  15. Structural properties of close II$_1$ factors

    OpenAIRE

    Cameron, Jan; Christensen, Erik; Sinclair, Allan M.; Smith, Roger R.; White, Stuart; Wiggins, Alan D.

    2016-01-01

    We show that a number of key structural properties transfer between sufficiently close II$_1$ factors, including solidity, strong solidity, uniqueness of Cartan masas and property $\\Gamma$. We also examine II$_1$ factors close to tensor product factors, showing that such factors also factorise as a tensor product in a fashion close to the original.

  16. Structure and properties of metals

    CERN Document Server

    Kurzydlowski, K J

    1999-01-01

    Metals are one of the most widely used types of engineering materials. Some of their properties, e.g. elastic constants, can be directly related to the nature of the metallic bonds between the atoms. On the other hand, macro- and $9 microstructural features of metals, such as point defects, dislocations, grain boundaries, and second phase particles, control their yield, flow, and fracture stress. Images of microstructural elements can be obtained by modern $9 imaging techniques. Modern computer aided methods can be further used to obtain a quantitative description of these microstructures. These methods take advantage of the progress made in recent years in the field of image processing, $9 mathematical morphology and quantitative stereology. Quantitative description of the microstructures are used for modeling processes taking place under the action of applied load at a given temperature and test (service) environment. $9 These model considerations can be illustrated on the example of an austenitic stainless...

  17. ODS steel fabrication: relationships between process, microstructure and mechanical properties

    International Nuclear Information System (INIS)

    Oxide Dispersion Strengthened (ODS) steels are promising candidate materials for generation IV and fusion nuclear energy systems thanks to their excellent thermal stability, high-temperature creep strength and good irradiation resistance. Their superior properties are attributed both to their nano-structured matrix and to a high density of Y-Ti-O nano-scale clusters (NCs). ODS steels are generally prepared by Mechanical Alloying of a pre-alloyed Fe-Cr-W-Ti powder with Y2O3 powder. A fully dense bar or tube is then produced from this nano-structured powder by the mean of hot extrusion. The aim of this work was to determine the main parameters of the process of hot extrusion and to understand the link between the fabrication process, the microstructure and the mechanical properties. The material microstructure was characterized at each step of the process and bars were extruded with varying hot extrusion parameters so as to identify the impact of these parameters. Temperature then appeared to be the main parameter having a great impact on microstructure and mechanical properties of the extruded material. We then proposed a cartography giving the microstructure versus the process parameters. Based on these results, it is possible to control very accurately the obtained material microstructure and mechanical properties setting the extrusion parameters. (author)

  18. Microstructure and thermomechanical properties relationship of segmented thermoplastic polyurethane (TPU)

    Science.gov (United States)

    Frick, Achim; Borm, Michael; Kaoud, Nouran; Kolodziej, Jan; Neudeck, Jens

    2014-05-01

    Thermoplastic polyurethanes (TPU) are important polymeric materials for seals. In competition with Acrylonitrile butadiene rubbers (NBR), TPU exhibits higher strength and a considerable better abrasion resistance. The advantage of NBR over TPU is a smaller compression set but however TPU excels in its much shorter processing cycle times. Generally a TPU is a block copolymer composed of hard and soft segments, which plays an important role in determining the material properties. TPU can be processed either to ready moulded parts or can be incorporated by multi component moulding, in both cases it shows decent mechanical properties. In the present work, the relationship between melt-process induced TPU morphology and resultant thermo mechanical properties were examined and determined by means of quasi-static tensile test, creep experiment, tension test and dynamical mechanical analysis (DMA). Scanning electron beam microscope (SEM) and differential scanning calorimeter (DSC) were used to study the morphology of the samples. A significant mathematical description of the stress-strain behaviour of TPU was found using a 3 term approach. Moreover it became evident that processing conditions such as processing temperature have crucial influence on morphology as well as short and long-term performance. To be more precise, samples processed at higher temperatures showed a lack of large hard segment agglomerates, a smaller strength for strains up to 250% and higher creep compliance.

  19. Microstructure and thermomechanical properties relationship of segmented thermoplastic polyurethane (TPU)

    International Nuclear Information System (INIS)

    Thermoplastic polyurethanes (TPU) are important polymeric materials for seals. In competition with Acrylonitrile butadiene rubbers (NBR), TPU exhibits higher strength and a considerable better abrasion resistance. The advantage of NBR over TPU is a smaller compression set but however TPU excels in its much shorter processing cycle times. Generally a TPU is a block copolymer composed of hard and soft segments, which plays an important role in determining the material properties. TPU can be processed either to ready moulded parts or can be incorporated by multi component moulding, in both cases it shows decent mechanical properties. In the present work, the relationship between melt-process induced TPU morphology and resultant thermo mechanical properties were examined and determined by means of quasi-static tensile test, creep experiment, tension test and dynamical mechanical analysis (DMA). Scanning electron beam microscope (SEM) and differential scanning calorimeter (DSC) were used to study the morphology of the samples. A significant mathematical description of the stress-strain behaviour of TPU was found using a 3 term approach. Moreover it became evident that processing conditions such as processing temperature have crucial influence on morphology as well as short and long-term performance. To be more precise, samples processed at higher temperatures showed a lack of large hard segment agglomerates, a smaller strength for strains up to 250% and higher creep compliance

  20. Microstructure and thermomechanical properties relationship of segmented thermoplastic polyurethane (TPU)

    Energy Technology Data Exchange (ETDEWEB)

    Frick, Achim, E-mail: achim.frick@htw-aalen.de; Borm, Michael, E-mail: achim.frick@htw-aalen.de; Kaoud, Nouran, E-mail: achim.frick@htw-aalen.de; Kolodziej, Jan, E-mail: achim.frick@htw-aalen.de; Neudeck, Jens, E-mail: achim.frick@htw-aalen.de [Institute of Polymer Science and Processing (iPSP), HTW Aalen (Germany)

    2014-05-15

    Thermoplastic polyurethanes (TPU) are important polymeric materials for seals. In competition with Acrylonitrile butadiene rubbers (NBR), TPU exhibits higher strength and a considerable better abrasion resistance. The advantage of NBR over TPU is a smaller compression set but however TPU excels in its much shorter processing cycle times. Generally a TPU is a block copolymer composed of hard and soft segments, which plays an important role in determining the material properties. TPU can be processed either to ready moulded parts or can be incorporated by multi component moulding, in both cases it shows decent mechanical properties. In the present work, the relationship between melt-process induced TPU morphology and resultant thermo mechanical properties were examined and determined by means of quasi-static tensile test, creep experiment, tension test and dynamical mechanical analysis (DMA). Scanning electron beam microscope (SEM) and differential scanning calorimeter (DSC) were used to study the morphology of the samples. A significant mathematical description of the stress-strain behaviour of TPU was found using a 3 term approach. Moreover it became evident that processing conditions such as processing temperature have crucial influence on morphology as well as short and long-term performance. To be more precise, samples processed at higher temperatures showed a lack of large hard segment agglomerates, a smaller strength for strains up to 250% and higher creep compliance.

  1. The structural acoustic properties of stiffened shells

    DEFF Research Database (Denmark)

    Luan, Yu

    2008-01-01

    important when a number of stiffened plates are combined in a complicated structure composed of many plates. However, whereas the equivalent plate theory is well established there is no similar established theory for stiffened shells. This paper investigates the mechanical and structural acoustic properties...... of curved shells with stiffening ribs. Finite element simulations and experimental data will be compared and discussed....

  2. Autoclave foam concrete: Structure and properties

    Science.gov (United States)

    Mestnikov, Alexei; Semenov, Semen; Strokova, Valeria; Nelubova, Viktoria

    2016-01-01

    This paper describes the technology and properties of autoclaved foam concrete taking into account practical experience and laboratory studies. The results of study of raw materials and analysis of structure and properties of foam-concrete before and after autoclave treatment are basic in this work. Experimental studies of structure and properties of foam concrete are carried out according to up-to-date methods and equipment on the base of the shared knowledge centers. Results of experimental studies give a deep understanding of properties of raw materials, possible changes and new formations in inner layers of porous material providing the improvement of constructional and operational properties of autoclaved foam concrete. Principal directions of technology enhancement as well as developing of production of autoclave foam concretes under cold-weather conditions in Russia climate are justified.

  3. A New Structural Property of SAT

    OpenAIRE

    Di Zenzo, Silvano

    2008-01-01

    We review a minimum set of notions from our previous paper on structural properties of SAT at arXiv:0802.1790 that will allow us to define and discuss the "complete internal independence" of a decision problem. This property is strictly stronger than the independence property that was called "strong internal independence" in cited paper. We show that SAT exhibits this property. We argue that this form of independence of a decision problem is the strongest possible for a problem. By relying up...

  4. STRUCTURAL AND THERMOPHYSICAL PROPERTIES OF HARDENING CONCRETE

    Directory of Open Access Journals (Sweden)

    L. Krasulina

    2014-10-01

    Full Text Available Structural and thermophysical properties of thermally treated concrete have been studied in the paper. The paper demonstrates regularities of changes in structural and thermophysical properties of concrete during heat treatment process. It is established that stabilization of coefficient values for heat- and temperature conductivity of concrete corresponds to completion of the process pertaining to intensive formation of the material pore structure and indicates the possibility of transition from the stage of isothermal extraction to the stage of temperature decrease. The obtained results are confirmed by studies of strength growth kinetics of concrete samples.

  5. Structural and electrical properties of selenium nanotubes

    Science.gov (United States)

    Mukherjee, Prajna; Konar, Shyamal; Gupta, Bikash C.

    2016-01-01

    The electronic structure calculations are systematically carried out within the density functional formalism for understanding the structural and electronic properties of a number of selenium nanotubes. In particular, single walled selenium nanotubes (achiral) are studied in this work. Our investigations reveal that the lower diameter nanotubes are unstable. Beyond certain diameter, the tubes retain their tubular structure and they show metallic property. Furthermore, work-functions of these tubes are found to depend on their diameters and differ from that of the bulk selenium surface.

  6. Quantitative structure-activity relationship studies on nitrofuranyl antitubercular agents

    OpenAIRE

    Hevener, Kirk E; Ball, David M; Buolamwini, John K.; Lee, Richard E.

    2008-01-01

    A series of nitrofuranylamide and related aromatic compounds displaying potent activity against M. tuberculosis has been investigated utilizing 3-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) techniques. Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods were used to produce 3D-QSAR models that correlated the Minimum Inhibitory Concentration (MIC) values against M. tuberculosis with the molecular structures ...

  7. Structure-activity relationship studies of citalopram derivatives

    DEFF Research Database (Denmark)

    Larsen, M Andreas B; Plenge, Per; Andersen, Jacob; Eildal, Jonas N N; Kristensen, Anders S; Bøgesø, Klaus P; Gether, Ulrik; Strømgaard, Kristian; Bang-Andersen, Benny; Loland, Claus J

    2016-01-01

    selectivity towards the S2 site. EXPERIMENTAL APPROACH: We performed a systematic structure-activity relationship study based on the scaffold of citalopram and the structurally closely related congener, talopram, that shows low-affinity S1 binding in SERT. The role of the four chemical substituents, which......: The compound could be a useful lead for future synthesis of drugs with high affinity and high selectivity towards the allosteric binding site. This article is protected by copyright. All rights reserved....

  8. Finite Element Estimation of Meteorite Structural Properties

    Science.gov (United States)

    Hart, Kenneth Arthur

    2015-01-01

    The goal of the project titled Asteroid Threat Assessment at NASA Ames Research Center is to develop risk assessment tools. The expertise in atmospheric entry in the Entry Systems and Technology Division is being used to describe the complex physics of meteor breakup in the atmosphere. The breakup of a meteor is dependent on its structural properties, including homogeneity of the material. The present work describes an 11-week effort in which a literature survey was carried for structural properties of meteoritic material. In addition, the effect of scale on homogeneity isotropy was studied using a Monte Carlo approach in Nastran. The properties were then in a static structural response simulation of an irregularly-shape meteor (138-scale version of Asteroid Itokawa). Finally, an early plan was developed for doctoral research work at Georgia Tech. in the structural failure fragmentation of meteors.

  9. Structure-Radical Scavenging Activity Relationships of Flavonoids

    OpenAIRE

    Amić, Dragan; Davidović-Amić, Dušanka; Bešlo, Drago; Trinajstić, Nenad

    2003-01-01

    The relationship between the structural characteristics of 29 flavonoids and their antiradical activity was studied. The obtained results suggest that the free radical scavenger potential of these polyphenolic compounds closely depends on the particular substitution pattern of free hydroxyl groups on the flavonoid skeleton. The possible mechanism of action of flavonoids lacking B ring OHs as free radical scavengers has been proposed.

  10. Representation of Structural Relationships in the Foundational Model of Anatomy

    OpenAIRE

    Mejino, José L.V.; Noy, Natalya F; Musen, Mark A.; James F Brinkley; Rosse, Cornelius

    2001-01-01

    We propose an ontology of anatomical relationships in the Digital Anatomist Foundational Model. Our purpose is to generate a sharable resource that can support inference about the structural organization of the body in a variety of educational, clinical and research applications that require spatial knowledge of the human body.

  11. Relationships of Selected Factors to Summer Session Organizational Structure.

    Science.gov (United States)

    Young, Raymond J.; McDougall, William P.

    Patterns of organization for summer schools were examined for 55 American and seven Canadian public four-year colleges and universities, including research universities, doctorate-granting universities, and comprehensive universities and colleges. Relationships between organizational structure and the following factors were assessed: institutional…

  12. Structure activity relationship of selective GABA uptake inhibitors

    DEFF Research Database (Denmark)

    Vogensen, Stine B; Jørgensen, Lars; Madsen, Karsten K; Jurik, Andreas; Borkar, Nrupa; Rosatelli, Emiliano; Nielsen, Birgitte; Ecker, Gerhard F; Schousboe, Arne; Clausen, Rasmus Prætorius

    2015-01-01

    A series of β-amino acids with lipophilic diaromatic side chain was synthesized and characterized pharmacologically on mouse γ-amino butyric acid (GABA) transporter subtypes mGAT1-4 in order to investigate structure activity relationships (SAR) for mGAT2 (corresponding to hBGT-1). Variation in the...

  13. Using Layer-Cake Geology to Illustrate Structural Topographic Relationships.

    Science.gov (United States)

    Wagner, John Robert

    1987-01-01

    Discusses some of the difficulties of visualizing underlying geologic structural patterns by using maps or wooden blocks. Suggests the use of a modified layer cake to show dipping beds, folds, faults and differential erosion, as well as the relationships of stream valleys to outcrop patterns. (TW)

  14. Chemical Structure and Properties: A Modified Atoms-First, One-Semester Introductory Chemistry Course

    Science.gov (United States)

    Schaller, Chris P.; Graham, Kate J.; Johnson, Brian J.; Jakubowski, Henry V.; McKenna, Anna G.; McIntee, Edward J.; Jones, T. Nicholas; Fazal, M. A.; Peterson, Alicia A.

    2015-01-01

    A one-semester, introductory chemistry course is described that develops a primarily qualitative understanding of structure-property relationships. Starting from an atoms-first approach, the course examines the properties and three-dimensional structure of metallic and ionic solids before expanding into a thorough investigation of molecules. In…

  15. Electrooptical properties and structural features of amorphous ITO

    International Nuclear Information System (INIS)

    Thin indium-tin oxide (ITO) films are deposited onto cold substrates by magnetron-assisted sputtering. The dependences of the structural, electrical, and optical properties of the films on the oxygen content in the atmosphere of sputtering and the growth rate are studied. It is shown that, if the substrate temperature is no higher than the ITO crystallization temperature and the conditions of growth deviate from the optimal relationship between the oxygen pressure and the growth rate, the resistance of the layers can be six or seven orders of magnitude higher than the resistance of conducting amorphous layers and reach hundreds of megaohms. At the same time, the optical properties of insulating layers in the visible spectral region are completely identical to the properties of the conducing amorphous modification. A conceptual model of defects responsible for the insulating properties of amorphous ITO is proposed

  16. Data base on structural materials aging properties

    Energy Technology Data Exchange (ETDEWEB)

    Oland, C.B.

    1992-03-01

    The US Nuclear Regulatory Commission has initiated a Structural Aging Program at the Oak Ridge National Laboratory to identify potential structural safety issues related to continued service of nuclear power plants and to establish criteria for evaluating and resolving these issues. One of the tasks in this program focuses on the establishment of a Structural Materials Information Center where long-term and environment-dependent properties of concretes and other structural materials are being collected and assembled into a data base. These properties will be used to evaluate the current condition of critical structural components in nuclear power plants and to estimate the future performance of these materials during the continued service period.

  17. Data base on structural materials aging properties

    International Nuclear Information System (INIS)

    The US Nuclear Regulatory Commission has initiated a Structural Aging Program at the Oak Ridge National Laboratory to identify potential structural safety issues related to continued service of nuclear power plants and to establish criteria for evaluating and resolving these issues. One of the tasks in this program focuses on the establishment of a Structural Materials Information Center where long-term and environment-dependent properties of concretes and other structural materials are being collected and assembled into a data base. These properties will be used to evaluate the current condition of critical structural components in nuclear power plants and to estimate the future performance of these materials during the continued service period

  18. Molecular Structures and Functional Relationships in Clostridial Neurotoxins

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan S.

    2011-12-01

    The seven serotypes of Clostridium botulinum neurotoxins (A-G) are the deadliest poison known to humans. They share significant sequence homology and hence possess similar structure-function relationships. Botulinum neurotoxins (BoNT) act via a four-step mechanism, viz., binding and internalization to neuronal cells, translocation of the catalytic domain into the cytosol and finally cleavage of one of the three soluble N-ethylmaleimide-sensitive factor attachment protein receptors (SNARE) causing blockage of neurotransmitter release leading to flaccid paralysis. Crystal structures of three holotoxins, BoNT/A, B and E, are available to date. Although the individual domains are remarkably similar, their domain organization is different. These structures have helped in correlating the structural and functional domains. This has led to the determination of structures of individual domains and combinations of them. Crystal structures of catalytic domains of all serotypes and several binding domains are now available. The catalytic domains are zinc endopeptidases and share significant sequence and structural homology. The active site architecture and the catalytic mechanism are similar although the binding mode of individual substrates may be different, dictating substrate specificity and peptide cleavage selectivity. Crystal structures of catalytic domains with substrate peptides provide clues to specificity and selectivity unique to BoNTs. Crystal structures of the receptor domain in complex with ganglioside or the protein receptor have provided information about the binding of botulinum neurotoxin to the neuronal cell. An overview of the structure-function relationship correlating the 3D structures with biochemical and biophysical data and how they can be used for structure-based drug discovery is presented here.

  19. Structural properties of the Hugoniot curve

    International Nuclear Information System (INIS)

    This report is devoted to the structural properties analysis of the HUGONIOT curve, independently of the equation of state (E 0 S) display. The general properties so coming out are applied to the shock waves interacting studies. When phase transitions are present we investigate the splitting of shock waves and also the rarefaction waves. To end with, we present the shock instabilities and the non-uniqueness of solutions when specific E 0 S are present. (author)

  20. A compilation of structural property data for computer impact calculation (4/5)

    International Nuclear Information System (INIS)

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 4 involve structural property data of lead. (author)

  1. A compilation of structural property data for computer impact calculation (5/5)

    International Nuclear Information System (INIS)

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 5 involve structural property data of wood. (author)

  2. Electronic structure and magnetic properties of actinides

    International Nuclear Information System (INIS)

    The study of the actinide series shows the change between transition metal behavior and lanthanide behavior, between constant weak paramagnetism for thorium and strong Curie-Weiss paramagnetism for curium. Curium is shown to be the first metal of the actinide series to be magnetically ordered, its Neel temperature being 52K. The magnetic properties of the actinides depending on all the peripheral electrons, their electronic structure was studied and an attempt was made to determine it by means of a phenomenological model. Attempts were also made to interrelate the different physical properties which depend on the outer electronic structure

  3. Relationship between structure and ''decorporative'' efficiency in the diphosphonate chemical series

    International Nuclear Information System (INIS)

    Molecular structure of some diphosphonates was studied by topological analysis. The investigated activity was the efficiency of the molecules to remove injected plutonium from the organism, in order to correlate some topological properties of these molecules to their decorporating ability. The studied polyphosphonates have been divided into two families: unprotected and protected compounds. Only unprotected compounds clearly show structure activity relationships. Though structurally different from the rest of the family, LICAM (C) well fits the correlation. An interpretation was that a better efficiency might be related to the branching of the molecules

  4. Lanthanide acylpyrazolonates: synthesis, properties and structural features

    International Nuclear Information System (INIS)

    Data concerning synthesis and structural features of lanthanide acylpyrazolonates including tris-complexes, heteroligand complexes with aromatic N-heterocycles and phosphorus-containing ligands and anionic tetrakis-complexes are summarized. The effect of substituents in the acyl moiety on the structural and luminescence properties of the compounds is considered. The key features of acylpyrazolonate coordination polymers and bis(acylpyrazolonates) of rare earth elements are discussed. The bibliography includes 71 references.

  5. Structuring strategy and relationships in North American gas markets

    International Nuclear Information System (INIS)

    Duke Energy's experience in strategy development and structuring relationships with other companies were described. Included was a description of their partnership with PanEnergy and Mobil and a merger between PanEnergy and Duke. In developing their growth strategy, Duke Energy was guided by the following considerations: (1) an assessment of the market, (2) the identification of opportunities, (3) a self-assessment, (4) the establishment of goals, and (5) determining strategic alternatives. The advantages and disadvantages of different structuring relationships were reviewed. Duke Energy's approach to Ontario's residential market and their agreement with Alliance Gas Management were also discussed. The goal of the Alliance Gas management agreement was to simplify Alliance's wholesale gas supply management needs and to allow Alliance access to diverse gas supplies. figs

  6. Bank Image Structure: The Relationship to Consumer Behaviour

    Directory of Open Access Journals (Sweden)

    Lukasova Ruzena

    2014-03-01

    Full Text Available This paper presents the results of a study of the relationship between the bank image, its structure as a reflection in the minds of individuals and behavioural tendencies in relation to banks. Attitudinal scales were used to identify the contents of the particular banks’ image. The structure of the image was identified by means of factor analysis. The study found that the respondents’ behavioural tendencies, i.e. their willingness to be a client of or to recommend a particular bank, are related to different content components of particular banks and mainly to respondents’ needs. Based on the results, the study identifies the danger that the results of the bank image analysis can be misinterpreted if the respondents’ relationship to the bank is underestimated.

  7. Structure activity relationship studies on chemically non-reactive glycine sulfonamide inhibitors of diacylglycerol lipase.

    Science.gov (United States)

    Chupak, Louis S; Zheng, Xiaofan; Hu, Shuanghua; Huang, Yazhong; Ding, Min; Lewis, Martin A; Westphal, Ryan S; Blat, Yuval; McClure, Andrea; Gentles, Robert G

    2016-04-01

    N-Benzylic-substituted glycine sulfonamides that reversibly inhibit diacylglycerol (DAG) lipases are reported. Detailed herein are the structure activity relationships, profiling characteristics and physico-chemical properties for the first reported series of DAG lipase (DAGL) inhibitors that function without covalent attachment to the enzyme. Highly potent examples are presented that represent valuable tool compounds for studying DAGL inhibition and constitute important leads for future medicinal chemistry efforts. PMID:26917221

  8. Titanacyclobutadiene: Structure, Properties, and Relative Stability

    Energy Technology Data Exchange (ETDEWEB)

    Lugo, Anibal; Fischer, Jeffrey; Lawson, Daniel B.

    2004-04-09

    The structure, energy, and magnetic properties of titanacyclobutadiene are compared with cyclobutadiene, silacyclobutadiene, benzene, and silabenzene to determine the nature of the aromaticity using HartreeFock and density functional theory. According to isodesmic and homodesmotic reaction energies, titanacyclobutadiene has a significant stability attributed to resonance delocalization.

  9. Nanotubes: basic structural and energy properties

    International Nuclear Information System (INIS)

    In this paper, a brief review of characteristics of carbon nanotubes is given. The first experiment in which nanotubes were discovered is presented. Structural and energy properties and growth mechanism of carbon nanotubes, as well as some methods for their identification are given. Finally, some possible applications of nanotubes are indicated. (orig.)

  10. Structural equation analyses of personality, appraisals, and coping relationships

    OpenAIRE

    Kulenović, Alija; Buško, Vesna

    2007-01-01

    The study deals with the hypothesized mediating effects of cognitive appraisals on stressfulness of the event in the personality, stress, and coping processes. The relationships between personality measured by NEO-FFI questionnaire, perceived stressfulness of the event, and situation-specific coping measures, were analyzed in a prospective framework with 421 basic military trainees. Analyses of linear structural models partially supported the hypotheses of Lazarus transactional theory on the ...

  11. Structure-function relationship depends on glaucoma severity

    OpenAIRE

    Gonzalez-Hernandez, Marta; Pablo, Luis E.; Armas-Domingue, Karintia; Rodriguez De La Vega, Ricardo; Ferreras, Antonio; Gonzalez De La Rosa, Manuel

    2009-01-01

    Abstract Background/Aims: To determine the structure-function relationship throughout the different stages of glaucoma. Methods: Subjects: 228 controls and 1007 suspected, early, moderate, or advanced glaucomas. In controls, Pearson?s coefficient of variation (PCV) of standard automated perimetry mean sensitivity (SAP-MS) and global mean retinal nerve fiber layer thickness (RNFL, Heidelberg Retina Tomograph) were calculated. Piecewise linear regression was used to ev...

  12. Structure-activity relationship of crustacean peptide hormones.

    Science.gov (United States)

    Katayama, Hidekazu

    2016-04-01

    In crustaceans, various physiological events, such as molting, vitellogenesis, and sex differentiation, are regulated by peptide hormones. To understanding the functional sites of these hormones, many structure-activity relationship (SAR) studies have been published. In this review, the author focuses the SAR of crustacean hyperglycemic hormone-family peptides and androgenic gland hormone and describes the detailed results of our and other research groups. The future perspectives will be also discussed. PMID:26624010

  13. Diamond nanowires: fabrication, structure, properties, and applications.

    Science.gov (United States)

    Yu, Yuan; Wu, Liangzhuan; Zhi, Jinfang

    2014-12-22

    C(sp(3) )?C-bonded diamond nanowires are wide band gap semiconductors that exhibit a combination of superior properties such as negative electron affinity, chemical inertness, high Young's modulus, the highest hardness, and room-temperature thermal conductivity. The creation of 1D diamond nanowires with their giant surface-to-volume ratio enhancements makes it possible to control and enhance the fundamental properties of diamond. Although theoretical comparisons with carbon nanotubes have shown that diamond nanowires are energetically and mechanically viable structures, reproducibly synthesizing the crystalline diamond nanowires has remained challenging. We present a comprehensive, up-to-date review of diamond nanowires, including a discussion of their synthesis along with their structures, properties, and applications. PMID:25376154

  14. Structure, chemistry, and properties of mineral nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Waychunas, G.A.; Zhang, H.; Gilbert, B.

    2008-12-02

    Nanoparticle properties can depart markedly from their bulk analog materials, including large differences in chemical reactivity, molecular and electronic structure, and mechanical behavior. The greatest changes are expected at the smallest sizes, e.g. 10 nm and below, where surface effects are expected to dominate bonding, shape and energy considerations. The precise chemistry at nanoparticle interfaces can have a profound effect on structure, phase transformations, strain, and reactivity. Certain phases may exist only as nanoparticles, requiring transformations in chemistry, stoichiometry and structure with evolution to larger sizes. In general, mineralogical nanoparticles have been little studied.

  15. Structural relationships in complex hydrides of the late transition metals

    International Nuclear Information System (INIS)

    Literature data on complex hydrides of the late transition metals (groups 7-10), such as the hydrogen storage material Mg2NiH4, are reviewed with respect to order-disorder phase transitions and structural relationships. They are analysed in terms of crystallographic group-subgroup trees and their use in understanding the different crystal structures from a symmetry point of view is demonstrated. New data are presented on the low temperature behaviour of magnesium iridium hydrides and strontium rhodium hydrides studied by powder X-ray diffraction. (orig.)

  16. Evaluation of Relationship Between Mechanical Properties of High Strength Self Compacting Concrete

    Directory of Open Access Journals (Sweden)

    S.SeshaPhani

    2013-01-01

    Full Text Available In the present experimental investigation an attempt is made to report relationship between compressive strength , Split tensile Strength and Flexural Strength of High Strength Self Compacting Concrete with mineral admixtures . It is well known that the properties of concrete are affected by cementitious matrix,aggregate and the transition zone between the two phases. Reducing water powder ratio and addition of pozollona admixtures like Fly ash and Micro silica are often used to modify the micro structure of the matrix and to optimize the transition zone.

  17. Significance of structure–property relationship in alumina based porcelain insulators to achieve quality

    Indian Academy of Sciences (India)

    Parvati Ramaswamy; S Vynatheya; S Seetharamu

    2005-12-01

    The catastrophic failures of porcelain insulators in power lines can be minimized by understanding the structure–property relationship that governs the performance. A study addressing the materials aspects has been conducted on alumina based porcelain insulators used in 25 kV railway traction lines. This article asserts the controls exercised by chemical composition, crystalline structural phases and microstructure on the functional reliability and durability of the insulators. Influences of the total alumina, -Al2O3 (corundum) and -quartz contents, microstructural features including morphologies of mullite needles, quartz and corundum grains in the alumino silicate glassy matrix, large inhomogeneities in matrix constituents and composition have been highlighted.

  18. Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Sattari, Mehdi; Ilani-Kashkouli, Poorandokht; Mohammadi, Amir H.; Ramjugernath, Deresh; Richon, Dominique

    2012-01-01

    In this study, a wide literature survey has been conducted to gather an extensive set of thermal decomposition temperature (Td) data for ionic liquids (ILs). A data set consisting of Td data for 586 ILs was collated from 71 different literature sources. Using this data set, a reliable quantitative...... structure-property relationship has been developed. In order to consider the effects of the anion and cation on the Td of ILs, both anion-based and cation-based molecular descriptors were considered. Finally, a genetic function approximation method was used which selected 6 molecular descriptors for anions...

  19. A New Structural Property of SAT

    CERN Document Server

    Di Zenzo, Silvano

    2008-01-01

    We review a minimum set of notions from our previous paper on structural properties of SAT at arXiv:0802.1790 that will allow us to define and discuss the "complete internal independence" of a decision problem. This property is strictly stronger than the independence property that was called "strong internal independence" in cited paper. We show that SAT exhibits this property. We argue that this form of independence of a decision problem is the strongest possible for a problem. By relying upon this maximally strong form of internal independence, we reformulate in more strict terms the informal remarks on possible exponentiality of SAT that concluded our previous paper. The net result of that reformulation is a hint for a proof for SAT being exponential. We conjecture that a complete proof of that proposition can be obtained by strictly following the line of given hint of proof.

  20. Structural properties of small rhodium clusters

    Science.gov (United States)

    Soon, Yee Yeen; Lim, Thong Leng; Yoon, Tiem Leong

    2015-04-01

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  1. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  2. Structural properties of small rhodium clusters

    International Nuclear Information System (INIS)

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature

  3. Nucleon structure and properties of dense matter

    International Nuclear Information System (INIS)

    We consider the properties of dense matter in a framework of the Skyrme soliton model and the chiral bag model. The influence of the nucleon structure on the equation of state of dense matter is emphasized. We find that in both models the energy per unit volume is proportional to n4/3, n being the baryon number density. We discuss the properties of neutron stars with a derived equation of state. The role of many-body effects is investigated. The effect of including higher order terms in the chiral lagrangian is examined. The phase transition to quark matter is studied. 29 refs., 6 figs. (author)

  4. Definition and properties of ideal amorphous structures

    International Nuclear Information System (INIS)

    Full text: Amorphous structure is usually defined by what it is not (ie, no crystalline peaks in XRS, no bond correlation in NMR), rather than by what it is. The interest in defining the structure of non-crystalline materials is long standing; packing geometry of spheres, molecular structure of glassy SiO2, or the structure of atactic polymers are prime examples. The earliest definitions of amorphous structure were in terms of a microcrystallite model of Valenkov, or continuous random network by Zachariasen. The random close packing of spheres of equal size, and an amorphous structure, composed of freely jointed linear chains of hard spheres, has been described mathematically in terms of a linear homogeneous Poisson process. This paper aims to describe some geometrical, kinematic, and topological properties of these two ideal amorphous structures, which belong to the same amorphous class. The geometry of packing is elucidated, and the use of Voronoi tessellation method for measuring the structures is described. The ideal amorphous solid has no symmetry elements; its volume can not be divided into identical unit cells. However, there is a volume element small enough to allow the distinction of its nanoscopic inhomogeneities, and sufficiently large enough to represent, accurately the overall behaviour. We define this volume element, the representative volume element. Suitable boundary conditions must be prescribed for a choice of RVE, and satisfy certain requirements. Topologically, a catchment region on the Born-Oppenheimer potential energy surface over nuclear configuration space, is defined by Mezey and Bader as an energetically stable geometry of the open region of R3 traversed by all the trajectories which terminate at a local maximum. Two topological properties will be described: (i) the boundaries of the catchment region as a direct geometrical correspondence to the Voronoi polyhedron for a given atom in a given structure, and (ii) the constriction points, described previously, as an inherent characteristic of IAS type II (and possibly others)

  5. Hierarchial relationships among formal cognitive structures and their relationship to principled moral reasoning

    Science.gov (United States)

    Zeidler, Dana L.

    Measurements of formal reasoning and principled moral reasoning ability were obtained from a sample of 99 tenth grade students. Specific modes of formal reasoning (proportional reasoning, controlling variables, probabilistic, correlational, and combinatorial reasoning) were first examined. Findings support the notion of hierarchical relationships which exist among those variables. Further results from factor analysis provide evidence that the variables represent specific cognitive structures that are interdependent with each other and precede operations in development. Finally, significant relationships were found to exist between the different modes of formal reasoning and principled moral reasoning. Combinatorial and correlational reasoning were found to significantly account for 22% of the variance in principled moral reasoning. Theoretical and educational implications are discussed.

  6. Processing, Structure and Properties of PA6/Carbon Composites

    OpenAIRE

    Umar, Muneer

    2015-01-01

    ABSTRACTThe aim of this research was to study the structure-property relationships of polyamide 6 (PA6) micro- and nanocomposites produced using two particulate carbon fillers; namely graphite, G, and graphite nanoplatelet, GNP. The GNP and G are similar in lateral dimensions, but differ greatly in their thickness (by at least an order of magnitude), the size-scale of which defines G as a micron-scale filler and GNP as a nano-scale filler, and consequently, the specific surface area availabl...

  7. Pyrochlores and perovskites: candidates for exploring structure functionality relationships

    International Nuclear Information System (INIS)

    Pyrochlores (A2B2O7) and perovskites (ABO3) are two widely studied classes of compounds which exhibit myriad properties like ionic conductivity, magnetism, dielectric behaviour, catalysis, optical properties etc. The stability of these structures is highly dependent upon the radius ratio of the cations occupying A- and B-sites. The intriguing crystal chemistry that originates from varying this radius ratio forms the basis for interesting structural studies. Further, the elemental versatility allows possibility of introducing a variety of guest ions in its lattice which makes it possible to fine tune the structure in order to obtain desirable properties. Some of the recent studies in our group have shown that in rare earth based mixed-pyrochlore oxides like Sm2-xDyxZr2O7, Gd1-xNdxZr2O7(0.0 ≤ x ≤ 2.0) etc., fine tuning of structure could be obtained by varying A-site cation which had a profound bearing on ionic conductivity of the resultant system. Similarly, the ABO3 systems like GdSc1-xInxO3, Gd1-xYxInO3 (0.0 ≤ x ≤ 1.0) etc. showed interesting structural and dielectric behavior due to fine control of BO5, polyhedra in these indates. The careful tuning of A and B-site occupants and the choice of synthesis route lead to stabilization of metastable structures in these classes with tunable electrical behavior. The present talk will thus concentrate upon elucidating the relation between structure and the electrical behavior by taking specific examples in these two classes of compounds. (author)

  8. Slope failure at Bukit Antarabangsa, Ampang, Selangor and its relationship to physical soil properties

    International Nuclear Information System (INIS)

    Slope failure which occurred on 6 December 2008 at Bukit Antarabangsa, Ampang Selangor has caused mortalities and loss of properties whereas more than 20 houses were flattened. Prior to slope failure, it was heavily down poured for a few hours that increased the soil saturation and plasticity properties. A total of 10 soil samples were randomly taken from stable and unstable slopes to determine physical soil properties, infiltration rate and their relationship to rainfall pattern. Soils were analyzed in terms of their physical properties; five years (2005-2009) of daily rainfalls were analyzed to determine their relationship to infiltration rate at each sampling station. Infiltration rate is determined by using infiltrometer double ring. Analysis of physical soils properties shows that soil texture was dominated by sandy soil with relatively high percentage of sand. Values of clay dispersion coefficient were relatively stable to very stable from 0.013 % to 11.85 % and organic content from 1.38 % to 2.74 %. Range of porosity was from 50.12 % to 62.31 %, while the average levels of hydraulic conductivity was from level 2 to 5 or relatively slow to fast. Percentage of soil aggregate stability was from 5.12 % to 48.42 % and this value indicates that relative strength of soil mechanical pressure is inversely proportional to the percentage of water content. Soil plasticity value was high to very high but characterized by inactive colloids. Distribution of monthly rainfall was from 38 mm to 427 mm. The infiltration rate during sampling time was from 3.0 cm/ hr to 7.0 cm/ hr; but it was expected from 10.94 cm/ hr to 915.05 cm/ hr during slope failures. Overall, it was interpreted that physical soil properties was closely interrelated with slope stability, structure of sandy soil will enhanced soil porosity stage and enhance the infiltration process during heavy rainfall, and finally triggering of slope failure. (author)

  9. Acoustical properties of nonwoven fiber network structures

    Science.gov (United States)

    Tascan, Mevlut

    Sound insulation is one of the most important issues for the automotive and building industries. Because they are porous fibrous structures, textile materials can be used as sound insulating and sound absorbing materials. Very high-density materials such as steel can insulate sound very effectively but these rigid materials reflect most of the sound back to the environment, causing sound pollution. Additionally, because high-density, rigid materials are also heavy and high cost, they cannot be used for sound insulation for the automotive and building industries. Nonwoven materials are more suitable for these industries, and they can also absorb sound in order to decrease sound pollution in the environment. Therefore, nonwoven materials are one of the most important materials for sound insulation and absorption applications materials. Insulation and absorption properties of nonwoven fabrics depend on fiber geometry and fiber arrangement within the fabric structure. Because of their complex structure, it is very difficult to define the microstructure of nonwovens. The structure of nonwovens only has fibers and voids that are filled by air. Because of the complexity of fiber-void geometry, there is still not a very accurate theory or model that defines the structural arrangement. A considerable amount of modeling has been reported in literature [1--19], but most models are not accurate due to the assumptions made. Voids that are covered by fibers are called pores in nonwoven structures and their geometry is very important, especially for the absorption properties of nonwovens. In order to define the sound absorption properties of nonwoven fabrics, individual pore structure and the number of pores per unit thickness of the fabric should be determined. In this research, instead of trying to define pores, the properties of the fibers are investigated and the number of fibers per volume of fabric is taken as a parameter in the theory. Then the effect of the nonwoven structure for sound insulation is found qualitatively. Finally, the suggestions for the quantitative method are given as a future recommendation.

  10. Structure and properties of carbon fiber sorbents

    International Nuclear Information System (INIS)

    Adsorption properties of fiber carbon materials, differing in initial raw material, preparation process, final treatment temperature, i. e. the factors responsible for the fiber structure, were studied. Conditions of surface activation, like oxidant nature, gas feed rate, oxidation temperature and duration were varied in a wide range of values to prepare adsorbents featuring prescribed parameters of porous structure. One type of carbon fiber was chosen and activation conditions, permitting development of the initial surface from 0.5 to 2000 m2/g without any loss of mechanical strength, were selected for it

  11. Structural and tunneling properties of Si nanowires

    KAUST Repository

    Montes, E.

    2013-12-06

    We investigate the electronic structure and electron transport properties of Si nanowires attached to Au electrodes from first principles using density functional theory and the nonequilibrium Green\\'s function method. We systematically study the dependence of the transport properties on the diameter of the nanowires, on the growth direction, and on the length. At the equilibrium Au-nanowire distance we find strong electronic coupling between the electrodes and nanowires, which results in a low contact resistance. With increasing nanowire length we study the transition from metallic to tunneling conductance for small applied bias. For the tunneling regime we investigate the decay of the conductance with the nanowire length and rationalize the results using the complex band structure of the pristine nanowires. The conductance is found to depend strongly on the growth direction, with nanowires grown along the ⟨110⟩ direction showing the smallest decay with length and the largest conductance and current.

  12. Prediction of GC retention times of complex petroleum fractions based on quantitative structure-retention relationships

    Energy Technology Data Exchange (ETDEWEB)

    Moustafa, N.E. [Egyptian Petroleum Research Inst., Cairo (Egypt)

    2008-01-15

    A new quantitative structure-property relationship (QSRR) eight parameter correlation (R = 0.998) of gas chromatographic retention times for a diverse set of 35 petroleum condensate components was developed by application of multiple linear regression analysis (MLR). The descriptors are all calculated directly from the molecular structure using Dragon software. A boiling point-based model (R = 0.999) of a subset of 19 components was used as assistance. The predictive ability of both models was tested for some unknown components. The obtained model was used for interpretation of the retention behaviour of the investigated petroleum components. (orig.)

  13. Structural and pathogenic properties of Aeromonas schubertii.

    OpenAIRE

    Kokka, R P; Lindquist, D; Abbott, S L; Janda, J M

    1992-01-01

    We investigated the phenotypic, structural, and pathogenic properties of 11 Aeromonas schubertii strains recovered from extraintestinal sites. Most A. schubertii strains were autoagglutination positive, possessed a high surface charge but low hydrophobicity, and fell into one or two biogroups on the basis of carbon substrate utilization patterns. Fatty acid methyl ester analysis of A. schubertii revealed this species to contain a relatively high percentage of branched fatty acids (i-13:0, i-1...

  14. Structural Properties of Green Tea Catechins

    OpenAIRE

    Botten, Dominic; Fugallo, Giorgia; Fraternali, Franca; Molteni, Carla

    2015-01-01

    Green tea catechins are polyphenols which are believed to provide health benefits; they are marketed as health supplements and are studied for their potential effects on a variety of medical conditions. However, their mechanisms of action and interaction with the environment at the molecular level are still not well-understood. Here, by means of atomistic simulations, we explore the structural properties of four green tea catechins, in the gas phase and water solution: specifically, (-)-epiga...

  15. Relationship between Single Walled Carbon Nanotubes Individual Dispersion Behavior and Properties of Electrospun Nanofibers

    Directory of Open Access Journals (Sweden)

    Haji A.

    2013-09-01

    Full Text Available The dispersion stability behavior of single walled carbon nanotube (SWCNT has important effects on morphological and mechanical properties of SWCNT/polymer composite nanofibers. The relationship of the dispersion conditions with morphological and mechanical characteristics for SWCNT / polyacrylonitrile (PAN / polyvinylpyrrolidone (PVP composite nanofibers have been examined. The SEM and TEM analyses of the nanofibers revealed that the deformation in the nanofiber structures increases with increasing SWCNT concentration. Our data indicate that with increasing the amount of SWCNT (from 0 to 2 wt %, the average nanofiber diameter was increased from 163±19 nm to 307±34 nm. Tensile results showed that only 2 wt % SWCNT loading to the electrospun composite nanofibers gave rise to 10-fold and 3-fold increase in the tensile modulus and tenacity of nanofiber layers, respectively. Essentially, high mechanical properties and uniform morphology of the composite naofibers were found at SWCNT concentration of ~2 wt % due to their stable and individual dispersion.

  16. The Relationship between Financial Flexibility and Capital Structure Decisions

    Directory of Open Access Journals (Sweden)

    Shanaz Forozan

    2013-04-01

    Full Text Available Making decisions about capital structure is one of the most challenging and problematic issues companies face and thereby it is the most crucial decisions companies have to make for their survival. The aim of this study was to investigate the relationship between financial flexibility and capital structure decisions in accepted companies in Tehran Stock Exchange with using Falkner and Wang Model. Results of testing hypothesis which are based on a sample- that is consisted of 82 firms for a period of five years from 2006 to 2011- using multivariate linear regression models as well as panel data method, implied that marginal value of cash is negative in terms of market, i.e. the market is not willing to raise funds and will not evaluate this increase to be positive in funds. Furthermore, findings represent that there is no significant relationship between marginal value of financial flexibility and capital structure decisions of firms and firms would not pay attention to financial flexibility level in their decisions regarding increasing or decreasing debts, which in long term would result in loosing financial flexibility as well as profitable investment opportunities.

  17. Structural and magnetotransport properties of discontinuous Co/SiO{sub 2} multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Denardin, J.C. [Instituto de Fisica Gleb Wataghin (IFGW), Universidade Estadual de Campinas (UNICAMP), C.P. 6165, Campinas S.P. (Brazil)]. E-mail: denardin@ifi.unicamp.br; Knobel, M. [Instituto de Fisica Gleb Wataghin (IFGW), Universidade Estadual de Campinas (UNICAMP), C.P. 6165, Campinas S.P. (Brazil); Dorneles, L.S. [Department de Fisica, CCNE, UFSM, 97105-900, Santa Maria, R.S. (Brazil); Schelp, L.F. [Department de Fisica, CCNE, UFSM, 97105-900, Santa Maria, R.S. (Brazil)

    2004-09-25

    Results of structural, magnetic and transport properties of magnetic Co/SiO{sub 2} granular multilayers, consisting of successive planes of nanosized cobalt clusters embedded in SiO{sub 2} and produced by sequential deposition, are presented. Microscopy shows that samples can be composed of a periodical array of Co nanoparticles. Relationships between the nanostructure and magnetotransport properties are discussed.

  18. Structural and magnetotransport properties of discontinuous Co/SiO2 multilayers

    International Nuclear Information System (INIS)

    Results of structural, magnetic and transport properties of magnetic Co/SiO2 granular multilayers, consisting of successive planes of nanosized cobalt clusters embedded in SiO2 and produced by sequential deposition, are presented. Microscopy shows that samples can be composed of a periodical array of Co nanoparticles. Relationships between the nanostructure and magnetotransport properties are discussed

  19. Specialists meeting on properties of primary circuit structural materials including environmental effects

    International Nuclear Information System (INIS)

    The Specialists Meeting on Properties of Primary Circuit Structural Materials of LMFBRs covered the following topics: overview of materials program in different countries; mechanical properties of materials in air; fracture mechanics studies - component related activities; impact of environmental influences on mechanical properties; relationship of material properties and design methods. The purpose of the meeting was to provide a forum for exchange of information on structural materials behaviour in primary circuit of fast breeder reactors. Special emphasis was placed on environmental effects such as influence of sodium and irradiation on mechanical properties of reactor materials

  20. Property Relationship in Organosilanes and Nanotubes Filled Polypropylene Hybrid Composites

    Directory of Open Access Journals (Sweden)

    Alejandra J. Monsiváis-Barrón

    2014-10-01

    Full Text Available Polypropylene composites with different filler contents were prepared by creating a masterbatch containing 3 wt%. filler. A variety of silanol groups were used to synthetized three compounds in different media trough a sol-gel process with acetic acid, formic acid and ammonium hydroxide as catalysts. Besides, four different nanotubular fillers were also used to analyze their behavior and compare it with the effect caused by the silanol groups. These tubular structures comprise: unmodified halloysite, carbon nanotubes and functionalized halloysite and carbon nanotubes. Morphological characterization in SEM and STEM/TEM showed dispersion in the polypropylene matrix. According to TGA and DSC measurements thermal behavior remain similar for all the composites. Mechanical test in tension demonstrate that modulus of the composites increases for all samples with a major impact for materials containing silanol groups synthetized in formic acid. Rheological measurements show a significantly increment in viscosity for samples containing unmodified and modified carbon nanotubes. No difference was found for samples containing silanol groups and halloysite when compared to neat polypropylene. Finally, the oxygen transmission rate increased for all samples showing high barrier properties only for samples containing natural and functionalized halloysite nanotubes.

  1. Structural and dynamical properties of complex networks

    Science.gov (United States)

    Ghoshal, Gourab

    Recent years have witnessed a substantial amount of interest within the physics community in the properties of networks. Techniques from statistical physics coupled with the widespread availability of computing resources have facilitated studies ranging from large scale empirical analysis of the worldwide web, social networks, biological systems, to the development of theoretical models and tools to explore the various properties of these systems. Following these developments, in this dissertation, we present and solve for a diverse set of new problems, investigating the structural and dynamical properties of both model and real world networks. We start by defining a new metric to measure the stability of network structure to disruptions, and then using a combination of theory and simulation study its properties in detail on artificially generated networks; we then compare our results to a selection of networks from the real world and find good agreement in most cases. In the following chapter, we propose a mathematical model that mimics the structure of popular file-sharing websites such as Flickr and CiteULike and demonstrate that many of its properties can solved exactly in the limit of large network size. The remaining part of the dissertation primarily focuses on the dynamical properties of networks. We first formulate a model of a network that evolves under the addition and deletion of vertices and edges, and solve for the equilibrium degree distribution for a variety of cases of interest. We then consider networks whose structure can be manipulated by adjusting the rules by which vertices enter and leave the network. We focus in particular on degree distributions and show that, with some mild constraints, it is possible by a suitable choice of rules to arrange for the network to have any degree distribution we desire. In addition we define a simple local algorithm by which appropriate rules can be implemented in practice. Finally, we conclude our dissertation with a game theory model on social networks that tracks the dynamical evolution of a group of interacting agents such as diplomats or political lobbyists seeking to rise to a position of influence, by balancing competing interests.

  2. Structure and properties of rediation crosslinked LDPE-EPDM blends

    International Nuclear Information System (INIS)

    The regularity of radiation crosslinking and the radiation effect on the structure and property of LDPE (low density polyethylene)-EPDM (copolymer of ethylene-propylene)blends are reported in this paper. The results show that radiation crosslinking effect on LDPE/EPDM blends is either similar to pure LDPE or EPDM, depending upon which one is the main component in the blends. When the content of LDPE is higher than that of EPDM crosslinking of the blend is close to pure LDPE. The relationship between S+S1/2 and 1/R does not comply with Charlesby-Pinner's equation. While for blends rich in EPDM, a linear relationship is observed at high doses. The higher the content of EPDM in the blend, the easier is the blend to be crosslinked because of the presence of unsaturated bond in EPDM. The crystaline extent and density of the blend increases with increasing LDPE content in the blends. No obvious change of crystaline extent is observed in the dose range used. There is a close relationship between mechanical property and composition of the blends. The tensile strength (Ts) increases with increase in LDPE content, whereas the elongation (E%) shows a reverse effect. The effect of radiation dose on Ts is insignificant. However the elongation (E%) is seriousely affected

  3. Relationship between radiation interception and photosynthesis in forest canopies: effect of stand structure and latitude

    International Nuclear Information System (INIS)

    Interception of radiation and the consequent potential photosynthesis was studied, by sing a simulation model, in structurally different forest stands at latitudes 40° and 60°. The studied stands were of two different types with respect to the leaf-area distribution: horizontally homogenous canopies and canopies with an aggregation of leaves into individual crowns. The effect of canopy structure on interception of radiation and photosynthesis was studied by varying leaf area index, stand density, and crown size and shape. In none of the studied cases was the relationship between accumulated radiation interception and photosynthesis strictly linear, but on a longer time-scale (one growing season) this non-linearity was not very pronounced. Neither canopy structure nor latitude substantially affected the slope of the relationship. In conclusion, while properties of canopy structure and incoming radiation determine the actual amount of radiation intercepted by the canopy, the conversion efficiency between intercepted radiation and photosynthesis appeared to be rather insensitive to differences in canopy structure and in properties of incoming radiation. (author)

  4. Structural characterization and pharmaceutical properties of porphyran

    Directory of Open Access Journals (Sweden)

    Saurabh Bhatia

    2015-01-01

    Full Text Available Marine polysaccharides remain an untapped reservoir for development of novel biomaterials. Algae derived sulfated polysaccharides (SPs have their interesting pharmaceutical and biological properties. Degree and pattern of sulfation of such biopolymers favors their binding property with tissues when compared with non-SPs. Due to the gel formation potential, hydrocolloids such as agar, carrageenan, fucoidan, and alginate are extensively studied food and nonfood applications. Degree of sulfation and favorable physical properties are essentially required for tissue engineering applications. Therefore, our investigation explores the structural and gelling properties of novel polysaccharide porphyran (POR isolated from Porphyra vietnamensis by alkali hydrolysis. Percentage yield of POR was found to be 19.7%. The sulfate content of the polysaccharide was 11.1% and the main sugars present were D-galactose (16.1%, 3, 6-anhydro galactose (3, 6-AG (10.1% and 6-O-methyl D-galactose (7.81%. After hydrolysis D-galactose was again confirmed by paper chromatography (Rf: 0.8 and phenol-sulfuric acid method. Gelling properties, including gelling strength (241 g/cm 2 , gelling temperature (35.8°C, melting temperature (70.7 ± 0.4 and apparent viscosity (56.2 η were also explored. Differential scanning calorimeter analysis showed purified fraction has gel melt between 70°C and 80°C and show glass transition between 35°C and 38°C. Viscometric analysis was examined to analyze the different behavior of SPs fraction under the influence of cationic and anionic salts and polysaccharides. Molecular mass of POR was determined (16,280. SPs were characterized by Fourier transform infrared and nuclear magnetic resonance spectroscopy, which showed the presence of linear backbone structure called as POR. The rheological behavior of POR exhibits a gel-like behavior close to the one observed in commercial agar.

  5. The relationships between electricity consumption and GDP in Asian countries, using hierarchical structure methods

    Science.gov (United States)

    Kantar, Ersin; Keskin, Mustafa

    2013-11-01

    This study uses hierarchical structure methods (minimal spanning tree (MST) and hierarchical tree (HT)) to examine the relationship between energy consumption and economic growth in a sample of 30 Asian countries covering the period 1971-2008. These countries are categorized into four panels based on the World Bank income classification, namely high, upper middle, lower middle, and low income. In particular, we use the data of electricity consumption and real gross domestic product (GDP) per capita to detect the topological properties of the countries. We show a relationship between electricity consumption and economic growth by using the MST and HT. We also use the bootstrap technique to investigate a value of the statistical reliability to the links of the MST. Finally, we use a clustering linkage procedure in order to observe the cluster structure. The results of the structural topologies of these trees are as follows: (i) we identified different clusters of countries according to their geographical location and economic growth, (ii) we found a strong relationship between energy consumption and economic growth for all income groups considered in this study and (iii) the results are in good agreement with the causal relationship between electricity consumption and economic growth.

  6. Barley stripe mosaic virus: Structure and relationship to the tobamoviruses

    International Nuclear Information System (INIS)

    Barley stripe mosaic virus (BSMV) is the type member of the genus Hordeivirus, rigid, rod-shaped viruses in the family Virgaviridae. We have used fiber diffraction and cryo-electron microscopy to determine the helical symmetry of BSMV to be 23.2 subunits per turn of the viral helix, and to obtain a low-resolution model of the virus by helical reconstruction methods. Features in the model support a structural relationship between the coat proteins of the hordeiviruses and the tobamoviruses. - Highlights: • We report a low-resolution structure of barley stripe mosaic virus. • Barley stripe mosaic virus has 23.2 subunits per turn of the viral helix. • We compare barley stripe mosaic virus with tobacco mosaic virus

  7. Structure–property relationships of iron–hydroxyapatite ceramic matrix nanocomposite fabricated using mechanosynthesis method

    Energy Technology Data Exchange (ETDEWEB)

    Nordin, Jamillah Amer [Faculty of Biosciences and Medical Engineering, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Prajitno, Djoko Hadi [Nuclear Technology Center for Materials and Radiometry, National Nuclear Energy, Bandung 40132 (Indonesia); Saidin, Syafiqah [Faculty of Biosciences and Medical Engineering, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Nur, Hadi, E-mail: hadi@kimia.fs.utm.my [Centre for Sustainable Nanomaterials, Ibnu Sina Institute for Scientific and Industrial Research, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Department of Physics, Institut Sains dan Teknologi Nasional, Jl. Moh. Kahfi II, Jagakarsa, Jakarta Selatan 12640 (Indonesia); Hermawan, Hendra, E-mail: hendra.hermawan@gmn.ulaval.ca [Department of Mining, Metallurgical and Materials Engineering & CHU de Québec Research Center, Laval University, Québec City G1V 0A6 (Canada)

    2015-06-01

    Hydroxyapatite (HAp) is an attractive bioceramics due to its similar composition to bone mineral and its ability to promote bone–implant interaction. However, its low strength has limited its application as load bearing implants. This paper presented a work focusing on the improvement of HAp mechanical property by synthesizing iron (Fe)-reinforced bovine HAp nanocomposite powders via mechanosynthesis method. The synthesis process was performed using high energy milling at varied milling time (3, 6, 9, and 12 h). The samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), and scanning electron microscopy (SEM). Its mechanical properties were investigated by micro-Vicker's hardness and compression tests. Results showed that milling time directly influenced the characteristics of the nanocomposite powders. Amorphous BHAp was formed after 9 and 12 h milling in the presence of HPO{sub 4}{sup 2−} ions. Continuous milling has improved the crystallinity of Fe without changing the HAp lattice structure. The nanocomposite powders were found in spherical shape, agglomerated and dense after longer milling time. The hardness and Young's modulus of the nanocomposites were also increased at 69% and 66%, respectively, as the milling time was prolonged from 3 to 12 h. Therefore, the improvement of the mechanical properties of nanocomposite was attributed to high Fe crystallinity and homogenous, dense structure produced by mechanosynthesis - Highlights: • Improvement of mechanical properties of HAp bioceramics by mechanosynthesis method • Structure–property relationship of iron–hydroxyapatite ceramic matrix nanocomposite • Milling time influenced the properties of iron–hydroxyapatite ceramic matrix nanocomposite.

  8. Structure–property relationships of iron–hydroxyapatite ceramic matrix nanocomposite fabricated using mechanosynthesis method

    International Nuclear Information System (INIS)

    Hydroxyapatite (HAp) is an attractive bioceramics due to its similar composition to bone mineral and its ability to promote bone–implant interaction. However, its low strength has limited its application as load bearing implants. This paper presented a work focusing on the improvement of HAp mechanical property by synthesizing iron (Fe)-reinforced bovine HAp nanocomposite powders via mechanosynthesis method. The synthesis process was performed using high energy milling at varied milling time (3, 6, 9, and 12 h). The samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), and scanning electron microscopy (SEM). Its mechanical properties were investigated by micro-Vicker's hardness and compression tests. Results showed that milling time directly influenced the characteristics of the nanocomposite powders. Amorphous BHAp was formed after 9 and 12 h milling in the presence of HPO42− ions. Continuous milling has improved the crystallinity of Fe without changing the HAp lattice structure. The nanocomposite powders were found in spherical shape, agglomerated and dense after longer milling time. The hardness and Young's modulus of the nanocomposites were also increased at 69% and 66%, respectively, as the milling time was prolonged from 3 to 12 h. Therefore, the improvement of the mechanical properties of nanocomposite was attributed to high Fe crystallinity and homogenous, dense structure produced by mechanosynthesis - Highlights: • Improvement of mechanical properties of HAp bioceramics by mechanosynthesis method • Structure–property relationship of iron–hydroxyapatite ceramic matrix nanocomposite • Milling time influenced the properties of iron–hydroxyapatite ceramic matrix nanocomposite

  9. Structure activity relationship, cytotoxicity and evaluation of antioxidant activity of curcumin derivatives.

    Science.gov (United States)

    Sahu, Pramod K; Sahu, Praveen K; Sahu, Puran L; Agarwal, Dau D

    2016-02-15

    Series of curcumin derivatives/analogues were designed and efficient method for synthesis thereof is described. All the synthesized compounds have been screened for their cytotoxicity and evaluated their antioxidant activity. Cytotoxicity effect has been evaluated against three cell lines Hep-G2, HCT-116 and QG-56 by MTT assay method. Structure activity relationship has revealed that particularly, compound 3c, (IC50 value 6.25?M) has shown better cytotoxicity effect against three cell lines. According to results of SAR study, it was found that 4H-pyrimido[2,1-b]benzothiazole derivatives (2e and 2f), pyrazoles (3a, 3b, 3c and 3d) benzylidenes (4d) exhibited better antioxidant activity than curcumin. A correlation of structure and activities relationship of these compounds with respect to drug score profiles and other physico-chemical properties of drugs are described and verified experimentally. PMID:26810315

  10. Short range ordering and microstructure property relationship in amorphous alloys

    Energy Technology Data Exchange (ETDEWEB)

    Shariq, A.

    2006-07-01

    A novel algorithm, ''Next Neighbourhood Evaluation (NNE)'', is enunciated during the course of this work, to elucidate the next neighbourhood atomic vicinity from the data, analysed using tomographic atom probe (TAP) that allows specifying atom positions and chemical identities of the next neighbouring atoms for multicomponent amorphous materials in real space. The NNE of the Pd{sub 55}Cu{sub 23}P{sub 22} bulk amorphous alloy reveals that the Pd atoms have the highest probability to be the next neighbours to each other. Moreover, P-P correlation corroborates earlier investigations with scattering techniques that P is not a direct next neighbour to another P atom. Analogous investigations on the Fe{sub 40}Ni{sub 40}B{sub 20} metallic glass ribbons, in the as quenched state and for a state heat treated at 350 C for 1 hour insinuate a pronounced elemental inhomogeneity for the annealed state, though, it also depicts glimpse of a slight inhomogeneity for B distribution even for the as quenched sample. Moreover, a comprehensive microstructural investigation has been carried out on the Zr{sub 53}Co{sub 23.5}Al{sub 23.5} glassy system. TEM and TAP investigations evince that the as cast bulk samples constitutes a composite structure of an amorphous phase and crystalline phase(s). The crystallization is essentially triggered at the mould walls due to heterogeneous nucleation. The three dimensional atomic reconstruction maps of the volume analysed by TAP reveal a complex stereological interconnected network of two phases. The phase that is rich in Zr and Al concentration is depleted in Co concentration while the phase that is rich in Co concentration is depleted both in Zr and Al. Zr{sub 53}Co{sub 23.5}Al{sub 23.5} glassy splat samples exhibit a single exothermic crystallization peak contrary to the as cast bulk sample with a different T{sub g} temperature. A single homogeneous amorphous phase revealed by TEM investigations depicts that the faster cooling rate during splat quenching is sufficient for the vitrification of this alloy system. Zr{sub 53}Co{sub 23.5}Al{sub 23.5} bulk samples and splat samples, both exhibit very soft ferromagnetic properties. The heat treatment of as cast bulk sample results in an increase in net magnetization. The crystallization kinetics during the heat treatment, effects both the remanent magnetization, M{sub r} and coercivity, H{sub c} accordingly. Intriguingly, a salient increase in soft ferromagnetic properties is recorded for the heat treated splat samples. (orig.)

  11. Property taxes and economic development. An approach to the relationship between property taxes and the investment of Antioquia's municipalities

    Directory of Open Access Journals (Sweden)

    Santiago Tobón Zapata

    2013-06-01

    Full Text Available This paper discusses the relationship between the levels of investment in health and education made by the municipalities and the collection of property taxes. A data panel methodology was used with a sample of 97 municipalities in the department of Antioquia (Colombia for the period 2000 - 2008. According to the results, it is possible to conclude that there is no relationship between the levels of autonomous investment in education and the collection of property taxes. On the other hand, in relation to health investments, a negative relationship was found between property tax collection and autonomous investment in health. Finally, in addition to the initial scope proposed, a positive relationship was shown between the collection of property taxes and investments in the development of roads and infrastructure.

  12. Structure-molluscicidal activity relationships of acylphloroglucinols from ferns.

    Science.gov (United States)

    Socolsky, Cecilia; Borkosky, Susana; Bardn, Alicia

    2011-03-01

    The molluscicidal activity of 12 phloroglucinol derivatives previously isolated from Elaphoglossum piloselloides, E. gayanum, E. yungense, and E. lindbergii, as well as 3 known acylphloroglucinols, now reported from an Argentine collection of Dryopteris wallichiana, was evaluated against the schistosomiasis vector snail Biomphalaria peregrina. Molluscicidal effects were analyzed and compared with those previously observed for 4 acylphloroglucinols from E. piloselloides and their corresponding peracetylated derivatives, in order to draw structure-activity relationships. The most active compounds were the prenylated desaspidins elaphogayanin B and elaphopilosins A and B (LD50 = 1.90, 2.90, and 0.94 ppm, respectively), together with the only evaluated prenylated para-aspidin, elaphopilosin C (LD50 = 2.15 ppm). Quantitative structure-activity relationships (QSAR) were studied by means of a semiempirical method (PM3) for the 24 natural phloroglucinol derivatives included in this paper. The descriptor molecular volume was found to have good correlation with the observed molluscicidal activity (r2 = 0.77). The derived equation can be considered useful to predict the molluscicidal activity of bi and tricyclic acylphloroglucinols. The QSAR analysis showed that there is an optimum volume for high activity, probably related to the size of a receptor's active site. Bigger molecules display lower activity. PMID:21485280

  13. Structure and magnetic properties of powder HITPERM material

    Directory of Open Access Journals (Sweden)

    J.E. Frąckowiak

    2007-03-01

    Full Text Available Purpose: The aim of the work is to investigate the structure and magnetic properties of the cobalt based HITPERM amorphous alloy Co68Fe4Mo1Si13.5B13.5 subjected high-energy ball milling and to the isothermal annealing to a combination of these two technologies.Design/methodology/approach: The nanocrystalline ferromagnetic powders were manufactured by high-energy ball milling of metallic glasses ribbons in as state. Using the HFQS program the distributions of the magnetic hyperfine P(H fields were determined for spectra smoothed in this way, employing the Hesse-Rübartsch method. Observations of the structure of powders were made on the OPTON DSM-940 scanning electron microscope. The diffraction examinations and examinations of thin foils were made on the JEOL JEM 200CX transmission electron microscope equipped in equipped with the EDS LINK ISIS X- ray energy dispersive spectrometer made by Oxford. Graphical analyses of the obtained X-ray diffraction patterns, as well as of the HC=f(TA relationship were made using the MICROCAL ORIGIN 6.0 program.Findings: The analysis of the structure and magnetic properties test results of the HITPERM powders alloy Co68Fe4Mo1Si13.5B13.5 obtained in the high-energy ball of milling process proved that the process causes significant decrease in the magnetic properties. The magnetic properties of this material and structure and may be improved by means of a proper choice of parameters of this process as well as the final thermal treatment.Research limitations/implications: For the soft magnetic powder material, further magnetical, composition examinations and structure are planed.Practical implications: Feature an alternative to solid alloys are the amorphous and nanocrystalline metal powders obtained by milling of metallic glasses and make it possible to obtain the ferromagnetic nanocomposites, whose dimensions and shape can be freely formed.Originality/value: The paper presents results of influence of parameters of the high-energy ball milling process on magnetic properties and structure of soft magnetic powder HITPERM alloy obtained in this technique. The paper compares magnetic properties and structure of the HITPERM alloy obtained in high-energy ball milling process, melt spinning technique and in a combination of these two technologies.

  14. Structural and electronic properties for atomic clusters

    Science.gov (United States)

    Sun, Yan

    We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

  15. Relationships between Conversion, Temperature and Optical Properties during Composite Photopolymerization

    OpenAIRE

    Howard, Benjamin; Wilson, Nicholas D.; Newman, Sheldon M.; Pfeifer, Carmem S.; Stansbury, Jeffrey W.

    2009-01-01

    Optical properties of composite restoratives, both cured and uncured, are of obvious importance in a procedure reliant on photoactivation, since they may affect light transmission and therefore, materials conversion upon which mechanical properties and ultimate clinical performance are dependent. The objective of the present study was to evaluate simultaneous, real-time conversion, temperature and optical properties development. The dimethacrylate resin (BisGMA / TEGDMA 70/30 mass %) was prep...

  16. Structure and properties of a beryllium dilayer

    International Nuclear Information System (INIS)

    All-electron, density-functional calculations on an hcp Be dilayer find c/a at equilibrium to be 1.69 +- 0.03, a = 4.20 +- 0.02 a.u. (Kohn, Sham, Gaspar) or c/a = 1.69 +- 0.02, a = 4.10 +- 0.03 a.u. (Hedin and Lundqvist). In either case there is very weak interplanar bonding. While these structural properties are noticeably different from those of the bulk crystal, the dilayer work function (Hedin and Lundqvist) is essentially identical to the experimental bulk value

  17. Structural and dynamical properties of magnesium microclusters

    International Nuclear Information System (INIS)

    We present systematic Density Functional Theory-Local Density Approximation computations for neutral magnesium clusters Mgn with n?13. For the smaller sizes the ground state structure is optimized starting from selected symmetries and allowing for relaxation, Jahn-Teller distorsion and spin polarization. For the larger sizes we perform a simulated annealing based on the ab-initio Molecular Dynamics. By the same method, we study the thermal and dynamical properties of Mg10 and Mg16. The general picture emerging from these computations shows that already at n?10 these clusters have acquired many characteristic features of metallic magnesium. (orig.)

  18. Microstructure, process, and tensile property relationships in an investment cast near-γTiAl alloy

    International Nuclear Information System (INIS)

    The brittle nature of near-γ TiAl alloys makes fabrication difficult. This paper reports on developing near-net shape technologies, such as investment casting, for these alloys which is one of the essential approached to their commercial introduction. The near-γ TiAl alloy Ti-48Al-2Nb-2Cr (a%) is investment cast with two cooling rates. The effect of casting cooling rate on the fill and surface integrity was studied for complex shape thin walled components. Block and bar castings are hot isostatically pressed (HIP'd) and heat treated to produce duplex (lamellar + equiaxed) microstructures for mechanical property evaluation. The relationships between the casting conditions, microstructures, and tensile properties are studied. The strength and elongation below the ductile to brittle transition temperature are dependent on the casting cooling rate and section size. The tensile properties improved with faster cooling during the casting process as a result of microstructural refinement. Faster cooled castings are more fully transformed to a duplex structure during post-casting heat treatments. Above the ductile to brittle transition temperature the effect of casting cooling rate on tensile properties is less pronounced

  19. Enhancing the value of commodity polymers: Part 1. Structure-property relationships in composite materials based on maleated polypropylene/inorganic phosphate glasses. Part 2. New value-added applications for polyesters

    Science.gov (United States)

    Gupta, Mohit

    The first part of the thesis (Chapters 2 & 3) describes a new class of organic polymer/inorganic glass composite materials with property improvements that are impossible to achieve with classical polymer blends or composites. These materials exhibit good processability, superior mechanical performance, good thermal stability, and have excellent gas barrier properties. Low glass transition temperature phosphate glasses (Pglass) are used as inorganic fillers and slightly maleated polypropylene is used as the organic polymer matrix. The Pglass, which was dispersed as spherical droplets in the unoriented composites can be elongated into high aspect ratio platelets during the biaxial stretching process. Biaxially oriented films exhibited a brick wall type microstructure with highly aligned inorganic platelets in a ductile organic matrix and the oxygen barrier properties are significantly improved due to presence of Pglass platelets as impermeable inclusions. Mechanical properties of the biaxially oriented films showed significant improvements compared to neat polymer due to uniform dispersion of the Pglass platelets. Properly dispersed and aligned platelets have proven to be very effective for increasing the composite modulus. These developed materials therefore show promise to help fulfill the ever increasing demand for new advanced materials for a wide variety of advanced packaging applications because of their gas barrier properties, flexibility, transparency, mechanical strength and performance under humid conditions. The second part of the thesis (Chapters 4 & 5) describes new value-added applications for polyesters. Chapter 4 reports a novel process for the decolorization of green and blue colored PET bottle flakes using hydrogen peroxide. The decolorized flakes were characterized for color, intrinsic viscosity values. Decolorized flakes exhibited color values similar to those of colorless recycled PET and even though IV values decreased, bleached flakes still exhibit useful molecular weight. The consumption of H2O2 during the bleaching process was quantified by titrating the residual peroxide using a standard solution of potassium permanganate. Chapter 5 reports synthesis of ductile amorphous polymers which change their color as a function of mechanical deformation. Cyano--OPV moieties were covalently incorporated into the backbone of amorphous polyester PETG. The materials exhibit a significant color change upon compression consistent with efficient breakup of the dye aggregates upon deformation and therefore can be useful for technological applications that require smart coatings with integrated scratch detectors.

  20. Unravelling the materials genome: Symmetry relationships in alloy properties

    International Nuclear Information System (INIS)

    Highlights: ► Research strategy for Accelerated Metallurgy project is outlined. ► Surprising symmetry among atomic, nanoscale and mechanical properties. ► Generalisation of Ashby diagrams via principal component analysis. ► Atomic-related properties can be described with linear regression. ► Mechanical properties modelled via Kocks–Mecking-type physical method. -- Abstract: Metals and alloys have been indispensable for technological progress, but only a fraction of the possible ternary systems (combinations of three elements) is known. Statistical inference methods combined with physical models are presented to discover new systems of enhanced properties. It is demonstrated that properties originating from atomic-level interactions can be described employing a linear regression analysis, but properties incorporating microstructural and thermal history effects require a balance between physical and statistical modelling. In spite of this, there is a remarkable degree of symmetry among all properties, and by employing a principal components analysis it is shown that ten properties essential to engineering can be described well in a three dimensional space. This will aid in the discovery of novel alloying systems

  1. Unravelling the materials genome: Symmetry relationships in alloy properties

    Energy Technology Data Exchange (ETDEWEB)

    Toda-Caraballo, Isaac [Department of Materials Science and Metallurgy, University of Cambridge New Museums Site, Pembroke Street, Cambridge, CB2 3QZ (United Kingdom); Galindo-Nava, Enrique I. [Department of Materials Science and Metallurgy, University of Cambridge New Museums Site, Pembroke Street, Cambridge, CB2 3QZ (United Kingdom); Delft University of Technology, Mekelweg 2, Delft 2628 CD (Netherlands); Rivera-Díaz-del-Castillo, Pedro E.J., E-mail: pejr2@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge New Museums Site, Pembroke Street, Cambridge, CB2 3QZ (United Kingdom)

    2013-07-25

    Highlights: ► Research strategy for Accelerated Metallurgy project is outlined. ► Surprising symmetry among atomic, nanoscale and mechanical properties. ► Generalisation of Ashby diagrams via principal component analysis. ► Atomic-related properties can be described with linear regression. ► Mechanical properties modelled via Kocks–Mecking-type physical method. -- Abstract: Metals and alloys have been indispensable for technological progress, but only a fraction of the possible ternary systems (combinations of three elements) is known. Statistical inference methods combined with physical models are presented to discover new systems of enhanced properties. It is demonstrated that properties originating from atomic-level interactions can be described employing a linear regression analysis, but properties incorporating microstructural and thermal history effects require a balance between physical and statistical modelling. In spite of this, there is a remarkable degree of symmetry among all properties, and by employing a principal components analysis it is shown that ten properties essential to engineering can be described well in a three dimensional space. This will aid in the discovery of novel alloying systems.

  2. Synthesis, structural and magneto-electric properties of compounds belonging to the pyroxene family

    OpenAIRE

    Ding, Lei

    2015-01-01

    Understanding the relationships between the structures and properties of complex transition metal oxides has been a long-standing goal. Multiferroics of spin origin, for which magnetic long range order and electric polarization appear simultaneously, have been attracting considerable interest both from fundamental and technological point of view. This thesis deals with the synthesis, crystal and magnetic structures and magneto-electric properties on a non-trivial magnetic system: the family o...

  3. Phase relationships, basic metallurgy and superconducting properties of Nb3Sn and related compounds

    International Nuclear Information System (INIS)

    The phase relationships and the superconducting properties of Nb3Sn are compared with those of other high Tsub(c) compounds crystallizing in the A15 structure: Nb3Al, Nb3Ga, Nb3Ge, V3Si, V3Ga ... Characteristic differences of these systems, i.e., the shape of the A15 phase field, the variation of Tsub(c) with composition or with atomic ordering, are discussed. Recent methods leading to the accurate determination of the phase relationships in these systems up to 2000 0C are reviewed. The discussion is extended to the low temperature relationships in Nb3Sn and V3Si with the corresponding tetragonal modifications. Methods for observing these low temperature details and recent results about their influence on Tsub(c) are presented. In the case of Nb3Sn, the factors influencing the formation of the low temperature tetragonal phase, such as hydrostatic pressure, precompression in multifilamentary wires, or hydrogen loading, are discussed. (orig.)

  4. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ?rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in a magnetic field of 60 Tesla (the largest positive magnetoresistance ever reported). Unlike what is seen in other known materials, there is no saturation of the magnetoresistance value even at very high applied fields. In semimetals, very high MR may attributed to a balanced hole-electron "resonance" condition; as described here, WTe2 appears to be the first known material where this resonance is nearly perfect.

  5. Structure-photodynamic activity relationships of substituted zinc trisulfophthalocyanines.

    Science.gov (United States)

    Cauchon, Nicole; Tian, Hongjian; Langlois, Rjean; La Madeleine, Carole; Martin, Stephane; Ali, Hasrat; Hunting, Darel; van Lier, Johan E

    2005-01-01

    To identify optimal features of metalated sulfophthalocyanine dyes for their use as photosensitizers in the photodynamic therapy of cancer, we synthesized a series of alkynyl-substituted trisulfonated phthalocyanines and compared their amphiphilic properties to a number of parameters related to their photodynamic potency. Varying the length of the substituted alkynyl side-chain modulates the hydrophobic/hydrophilic properties of the dyes providing a linear relationship between their n-octanol/water partition coefficients and retention times on reversed-phase HPLC. Aggregate formation of the dyes in aqueous solution increased with increasing hydrophobicity while monomer formation was favored by the addition of serum proteins or organic solvent. Trisulfonated zinc phthalocyanines bearing hexynyl and nonynyl substituents exhibited high cellular uptake with strong localization at the mitochondrial membranes, which coincided with effective photocytotoxicity toward EMT-6 murine mammary tumor cells. Further increase in the length of the alkynyl chains (dodecynyl, hexadecynyl) did not improve their phototoxicity, likely resulting from extensive aggregation of the dyes in aqueous medium and reduced cell uptake. Aggregation was evident from shifts in the electronic spectra and reduced capacity to generate singlet oxygen. When monomerized through the addition of Cremophor EL all sulfonated zinc phthalocyanines gave similar singlet oxygen yields. Accordingly, differences in the tendency of the dyes to aggregate do not appear to be a determining factor in their photodynamic potency. Our results confirm that the latter in particular relates to their amphiphilic properties, which facilitate cell uptake and intracellular localization at photosensitive sites such as the mitochondria. Combined, these factors play a significant role in the overall photodynamic potency of the dyes. PMID:15656578

  6. Thermal and structural properties of ionic fluids

    CERN Document Server

    Bartsch, Hendrik; Bier, Markus

    2015-01-01

    The electrostatic interaction in ionic fluids is well-known to give rise to a characteristic phase behavior and structure. Sometimes its long range is proposed to single out the electrostatic potential over other interactions with shorter ranges. Here the importance of the range for the phase behavior and the structure of ionic fluids is investigated by means of grandcanonical Monte Carlo simulations of the lattice restricted primitive model (LRPM). The long-ranged electrostatic interaction is compared to various types of short-ranged potentials obtained by sharp and/or smooth cut-off schemes. Sharply cut off electrostatic potentials are found to lead to a strong dependence of the phase behavior and the structure on the cut-off radius. However, when combined with a suitable additional smooth cut-off, the short-ranged LRPM is found to exhibit quantitatively the same phase behavior and structure as the conventional long-ranged LRPM. Moreover, the Stillinger-Lovett perfect screening property, which is well-known...

  7. Structure and Properties of LENRA/ Silica Composite

    International Nuclear Information System (INIS)

    The sol-gel reaction using tetra ethoxysilane (TEOS) was conducted for modified natural rubber (NR) matrix to obtain in situ generated NR/ silica composite. The present of acrylate group in the modified NR chain turns the composite into radiation-curable. The maximum amount of silica generated in the matrix was 50 p hr by weight. During the sol-gel process the inorganic mineral was deposited in the rubber matrix forming hydrogen bonding between organic and inorganic phases. The composites obtained were characterized by various techniques including thermogravimetric analysis and infrared spectrometry to study their molecular structure. The increase in mechanical properties was observed for low silica contents (30 p hr) where more silica were generated, agglomerations were observed at the expense of the mechanical properties. From the DMTA data, it shows an increase of the interaction between the rubber and silica phases up to 30 p hr TEOS. Structure and morphology of the heterogeneous system were analyzed by transmission electron microscopy. The average particle sizes of between 150 nm to 300 nm were achieved for the composites that contain less than 20 p hr of TEOS. (author)

  8. Capsaicin and its analogues: structure-activity relationship study.

    Science.gov (United States)

    Huang, X-F; Xue, J-Y; Jiang, A-Q; Zhu, H-L

    2013-01-01

    Capsaicin, the main ingredient responsible for the hot pungent taste of chilli peppers, is an alkaloid found in the Capsicum family. Capsaicin was traditionally used for muscular pain, headaches, to improve circulation and for its gastrointestinal protective effects. It was also commonly added to herbal formulations because it acts as a catalyst for other herbs and aids in their absorption. In addition, capsaicin and other capsaicinoid compounds showed strong evidence of having promising potential in the fight against many types of cancer. The mechanism of action of capsaicin has been extensively studied over the past decade. It has been established that capsaicin binds to the transient receptor potential vanilloid 1 receptor which was expressed predominantly by sensory neurons. And many analogues of capsaicin have been synthesized and evaluated for diverse bioactivities. In this review, we will attempt to summarize the biology and structure-activity relationship of capsaicinoids. PMID:23627937

  9. Crystal Structure-Ionic Conductivity Relationships in Doped Ceria Systems

    DEFF Research Database (Denmark)

    Omar, Shobit; Wachsman, Eric D.; Jones, Jacob L.; Nino, Juan C.

    2009-01-01

    In the past, it has been suggested that the maximum ionic conductivity is achieved in ceria, when doped with an acceptor cation that causes minimum distortion in the cubic fluorite crystal lattice. In the present work, this hypothesis is tested by measuring both the ionic conductivity and elastic...... crystal structureionic conductivity relationship based on minimum elastic strain is not sufficient to explain the ionic conductivity behavior in ceria-based system.......In the past, it has been suggested that the maximum ionic conductivity is achieved in ceria, when doped with an acceptor cation that causes minimum distortion in the cubic fluorite crystal lattice. In the present work, this hypothesis is tested by measuring both the ionic conductivity and elastic...

  10. Analysis and Projection of the Relationship between Industrial Structure and Land Use Structure in China

    Directory of Open Access Journals (Sweden)

    Qin Jin

    2014-12-01

    Full Text Available Based on the computable general equilibrium (CGE modelling method, this research analyzes the relationship between industrial structure and land use structure in China. The results show that our model is feasible, and the simulation results are of a certain stability. Under the scenario analysis and projection of the relationship between the industrial structure and land use structure of the thirty-one provinces in China from 2010 to 2020, the proportions of secondary and tertiary industry in each province have been increasing; correspondingly, the proportion of agriculture has been decreasing. This means that the industrial structure of China is changing. As for land use, in general, the trend is similar to the industrial structure changes. The transformation of the structure of industrial development and land use has driven economic structure changes in China. The economic structure has an inclination to transform from agriculture to both secondary and tertiary industry. Along with industrial transformation, the cultivated land in China shows a trend of continuous decline. Empirical analysis results indicate that a decrease of cultivated land is acceptable under the scenario of economic growth in the next ten years. This shows a possibility that the economic efficiency of land use for cultivation and business services will decline, and more attention ought to be paid to increasing the economic efficiency of land use.

  11. Synthesis, structure and properties of polymer nanocomposites

    Science.gov (United States)

    Zeng, Changchun

    Over the last decade, the concept of utilizing nanoparticles to enhance polymer performance has drawn a great deal of research interest. Significant property enhancement can be achieved with a small amount of addition of nanoparticles. Spherical, platelet or tube/fiber like particles have all been used in the fabrication of nanocomposites. In this study, we chose platelet like clay particles to study the particle dispersion and properties of polymer nanocomposites and polymer nanocomposite foams. Free radical polymerization of methylmethacrylate (MMA) and styrene (St) in the presence of clay nanoparticles were studied in detail. The effect of interactions between the monomer, the initiator and clay surface modification was studied. By careful surface modification of clay surface and choice of initiator, clay particles can be dispersed uniformly at the nanometer scale (exfoliation). Exfoliation was achieved for PS nanocomposites with a clay concentration as high as 20 wt%. For PMMA, although fully exfoliated nanocomposite was only observed for clay concentration of 5 wt%, substantial exfoliation was observed in the 20 wt% nanocomposite. Nanocomposites were also prepared by extrusion compounding, with or without the aid of CO2. The effect of processing conditions on the degree of clay dispersion was studied. The relationships between clay dispersion, surfactant thermal stability and the resulting thermal properties, e.g., thermal stability, dimension stability, fire resistance were investigated. Novel polymer clay nanocomposite foams were prepared using carbon dioxide as the foaming agent. The role of clay on the foaming process was thoroughly investigated. It was found that clay serves as an efficient nucleation agent. Nucleation efficiency increases as the degree of clay dispersion improves. The exfoliated clay provides the highest nucleation efficiency. Nucleation efficiency can be further improved by tuning the interaction between polymer, CO2 and the surface property of clay nanoparticles. Ultramicrocellular PMMA nanocomposite foam was successfully prepared. Moreover, based on the understanding of clay dispersion and polymer-CO2-clay surface interaction, a new approach to produce microcellular PS nanocomposite foams was demonstrated, which has considerable potential of expanding the commercial applications of microcellular foaming technology.

  12. Relationship between Magnetic and Mechanical Properties of Cermet Tools

    International Nuclear Information System (INIS)

    The commercial cermet cutting tools consist of multi-carbide and a binder metal of iron group, such as cobalt and nickel which are ferromagnetic. In this paper, a new approach to evaluate the mechanical properties of TiCN based cermet by magnetic properties were studied in relation to binder content and sintering conditions. The experimental cermet was prepared using commercial composition with the other binder contents by PM process. It was found that the magnetic properties of the sintered cermets remarkably depended on the microstructure and the total carbon content. The magnetic saturation was proportional to increment of coercive force. At high carbon content in sintered cermet, the magnetic saturation was increased by decreasing the concentration of solutes such as W, Mo, Ti in Co-Ni binder. As the coercive force increases, the hardness usually increases. The strength and toughness of the cermet also increased with increasing the magnetic saturation. The measurement of magnetic properties made it possible to evaluate the mechanical properties in the cermet cutting tools

  13. Thermal-structural relationship of individual titania nanotubes.

    Science.gov (United States)

    Brahmi, Hatem; Katwal, Giwan; Khodadadi, Mohammad; Chen, Shuo; Paulose, Maggie; Varghese, Oomman K; Mavrokefalos, Anastassios

    2015-12-01

    The thermal properties of nano-scale materials are largely influenced by their geometry. The zero, one and quasi one dimensional forms of the same material could exhibit unique thermal transport properties depending upon the shape and nano-scale feature size. In order to gain a clear understanding of the contributions from geometrical scattering effects on thermal transport, it is required to study these nano-materials in a single isolated form rather than in clusters or films. In the past decade, titanium dioxide nanotube arrays fabricated by anodic oxidation of titanium emerged as a useful semiconductor architecture for a variety of applications, particularly for solar energy conversion. Nonetheless, the thermal properties of individual nanotubes that are important for their use in high temperature applications have not been clearly understood. Here we report the thermal transport properties of individual titania nanotubes as revealed by our preliminary study using a suspended microdevice that facilitates the thermal conductivity measurements and crystal structure investigation on the same nanotube. The nanotubes were prepared by anodic oxidation of a titanium foil in HF-DMSO electrolyte at 60 V, having outer diameters in the range of 200 to 300 nm and wall thicknesses of ∼30 to 70 nm in either amorphous or polycrystalline anatase phase. The thermal conductivity of single nanotubes was found to be very close to that of the amorphous phase (1.5 W mK(-1) and 0.85 W mK(-1) respectively) and it was only half of the thermal conductivity of the nanotube arrays in the film form. The thermal conductivity of bulk TiO2 is known to be almost six times higher. The observed thermal conductivity suppression in single nanotubes was explained using a transport model developed by considering diffuse phonon-surface scattering and scattering of phonons by ionized impurities of concentrations in the order of 10(18)-10(19) cm(-3). PMID:26512924

  14. The NBS: Processing/Microstructure/Property Relationships in 2024 Aluminum Alloy Plates

    Science.gov (United States)

    Ives, L. K.; Swartzendruber, W. J.; Boettinger, W. J.; Rosen, M.; Ridder, S. D.

    1983-01-01

    As received plates of 2024 aluminum alloy were examined. Topics covered include: solidification segregation studies; microsegregation and macrosegregation in laboratory and commercially cast ingots; C-curves and nondestructive evaluation; time-temperature precipitation diagrams and the relationships between mechanical properties and NDE measurements; transmission electron microscopy studies; the relationship between microstructure and properties; ultrasonic characterization; eddy-current conductivity characterization; the study of aging process by means of dynamic eddy current measurements; and Heat flow-property predictions, property degradations due to improve quench from the solution heat treatment temperature.

  15. Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase.

    Science.gov (United States)

    Asthana, Shailendra; Zucca, Paolo; Vargiu, Attilio V; Sanjust, Enrico; Ruggerone, Paolo; Rescigno, Antonio

    2015-08-19

    The structure-activity relationships of four hydroxycoumarins, two with the hydroxyl group on the aromatic ring of the molecule and two with the hydroxyl group replacing hydrogen of the pyrone ring, and their interactions with mushroom tyrosinase were studied. These compounds displayed different behaviors upon action of the enzyme. The two compounds, ar-hydroxylated 6-hydroxycoumarin and 7-hydroxycoumarin, were both weak substrates of the enzyme. Interestingly, in both cases, the product of the catalysis was the 6,7-hydroxycoumarin, although 5,6- and 7,8-isomers could also theoretically be formed. Additionally, both were able to reduce the formation of dopachrome when tyrosinase acted on its typical substrate, L-tyrosine. Although none of the compounds that contained a hydroxyl group on the pyrone ring were substrates of tyrosinase, the 3-hydroxycoumarin was a potent inhibitor of the enzyme, and the 4-hydroxycoumarin was not an inhibitor. These results were compared with those obtained by in silico molecular docking predictions to obtain potentially useful information for the synthesis of new coumarin-based inhibitors that resemble the structure of the 3-hydroxycoumarin. PMID:26263396

  16. 2 CFR 215.37 - Property trust relationship.

    Science.gov (United States)

    2010-01-01

    ... 215.37 Grants and Agreements OFFICE OF MANAGEMENT AND BUDGET CIRCULARS AND GUIDANCE Reserved UNIFORM ADMINISTRATIVE REQUIREMENTS FOR GRANTS AND AGREEMENTS WITH INSTITUTIONS OF HIGHER EDUCATION, HOSPITALS, AND OTHER... beneficiaries of the project or program under which the property was acquired or improved. Agencies may...

  17. Modeling structural acoustic properties of loudspeaker cabinets

    DEFF Research Database (Denmark)

    Luan, Yu

    In this dissertation, a theoretical/numerical methodology is presented for coarse and fast predictions of cabinet vibrations. The study is focused on vibrations of rib-stiffened panels by improving a smearing technique and employing it into finite element modeling. The computationally efficient...... an additional study, the improved smearing technique is combined with the equation of motion for a doubly curved thin rectangular shell, and a solution is offered for using the smearing technique for stiffened shell structures. Finally, the developed smearing technique is employed in a finite element...... modeling for estimating the vibrational properties and associated sound radiation of models including stiffened panels. Overall, the developed technique is found to be a good method for fast estimations of cabinet vibrations....

  18. Structural Properties of Realistic Cultural Space Distributions

    CERN Document Server

    Babeanu, Alexandru-Ionut; Garlaschelli, Diego

    2015-01-01

    An interesting sociophysical research problem consists of the compatibility between collective social behavior in the short term and cultural diversity in the long term. Recently, it has been shown that, when studying a model of short term collective behavior in parallel with one of long term cultural diversity, one is lead to the puzzling conclusion that the 2 aspects are mutually exclusive. However, the compatibility is restored when switching from the randomly generated cultural space distribution to an empirical one for specifying the initial conditions in those models. This calls for understanding the extent to which such a compatibility restoration is independent of the empirical data set, as well as the relevant structural properties of such data. Firstly, this work shows that the restoration patterns are largely robust across data sets. Secondly, it provides a possible mechanism explaining the restoration, for the special case when the cultural space is formulated only in terms of nominal variables. T...

  19. Synthesis, structure, and properties of azatriangulenium salts

    DEFF Research Database (Denmark)

    Laursen, B.W.; Krebs, Frederik C

    2001-01-01

    A general synthetic route to novel nitrogen-bridged heterocyclic carbenium ions of the acridinium and triangulenium type has been developed and investigated. The synthetic method is based on nucleophilic aromatic substitution (SNAr) on the tris(2,6-dimethoxyphenyl)carbenium ion (1) with primary...... amines and, by virtue of its stepwise and irreversible nature, provides a powerful tool for the preparation of a wide variety of new heterocyclic carbenium salts. Several derivatives of the three new oxygen- and/or nitrogen-bridged triangulenium salts, azadioxa- (6), diazaoxa- (7), and...... triazatriangulenium (4), have been synthesized and their physicochemical properties have been investigated. Crystal structures for compounds 2 b-PF6: 2d-PF6, 4b-BF4, 4c-BF4, 6e-BF4, and 8 are reported. The different packing modes found for the triazatriagulenium salts are discussed in relation to the electrostatic...

  20. A validation of the Experiences in Close Relationships-Relationship Structures scale (ECR-RS) in adolescents

    DEFF Research Database (Denmark)

    Donbaek, Dagmar Feddern; Elklit, Ask

    2014-01-01

    structures in adults and, hence, moves beyond the traditional focus on romantic relationships. The present article explored the psychometric abilities of the ECR-RS across parental and best friend domains in a sample of 15 to 18-year-olds (n = 1999). Two oblique factors were revealed across domains......Emerging evidence points toward a two-dimensional attachment construct: avoidance and anxiety. The Experiences in Close Relationships-Relationship Structures scale (ECR-RS; Fraley, Heffernan, Vicary, & Brumbaugh, 2011) is a questionnaire assessing two-dimensional relationship-specific attachment......, exhibiting satisfactory construct validity, including factorspecific links to the model of adult attachment (Bartholomew & Horowitz, 1991), and independent factor discrimination between subgroups. A robust validation supports the application of the ECR-RS to assessing relationship-specific adolescent...

  1. A compilation of structural property data for computer impact calculation (3/5)

    International Nuclear Information System (INIS)

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 3 involve structural property data of stainless steel. (author)

  2. Effect of Weave Structure on Thermo-Physiological Properties of Cotton Fabrics

    Directory of Open Access Journals (Sweden)

    Ahmad Sheraz

    2015-03-01

    Full Text Available This paper aims to investigate the relationship between fabric weave structure and its comfort properties. The two basic weave structures and four derivatives for each selected weave structure were studied. Comfort properties, porosity, air permeability and thermal resistance of all the fabric samples were determined. In our research the 1/1 plain weave structure showed the highest thermal resistance making it suitable for cold climatic conditions. The 2/2 matt weave depicted the lowest thermal resistance which makes it appropriate for hot climatic conditions.

  3. A compilation of structural property data for computer impact calculation (2/5)

    International Nuclear Information System (INIS)

    The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 2 involve structural property data of mild steel. (author)

  4. Mullite Ceramics: Its Properties Structure and Synthesis

    Directory of Open Access Journals (Sweden)

    Juliana Anggono

    2005-01-01

    Full Text Available Besides its importance for conventional ceramics, mullite has become a choice of material for advanced structural and functional ceramics due to its favourable properties. Some outstanding properties of mullite are low thermal expansion, low thermal conductivity, excellent creep resistance, high-temperature strength, and good chemical stability. The mechanism of mullite formation depends upon the method of combining the alumina- and silica-containing reactants. It is also related to the temperature at which the reaction leads to the formation of mullite (mullitisation temperature. Mullitisation temperatures have been reported to differ by up to several hundred degrees Celsius depending on the synthesis method used. The three synthesis methods used to prepare mullite are discussed in this paper together with an overview of mullite, its properties and the current application of mullite. Abstract in Bahasa Indonesia : Keramik mullite tidak hanya penting dalam penggunaan konvensional, tetapi juga sudah menjadi bahan pilihan untuk aplikasi struktural dan fungsional karena sifat-sifatnya yang menguntungkan. Beberapa keunggulan sifat mullite adalah sifat muai dan konduktivitas panasnya rendah, ketahanan mulur yang tinggi, kekuatan yang terjaga pada temperatur tinggi, dan sifat korosinya yang baik. Mekanisme pembentukan mullite bergantung pada bagaimana proses menggabungkan reaktan yang mengandung alumina dan silika. Mekanisme tersebut juga bergantung pada temperatur reaksi awal yang akan mengarah pada pembentukan mullite (mullitisation. Beberapa penelitian melaporkan terjadinya temperatur mullitisation yang bervariasi hingga beberapa ratus derajat Celsius bergantung pada proses sintesa yang digunakan. Artikel ini menjelaskan tiga proses sintesa yang menghasilkan mullite yang dibahas bersama dengan sifat-sifat dan aplikasi mullite saat ini. Kata kunci: mullite, mullitisation, fasa glassy, sol-gel, spray pyrolysis, chemical vapour deposition.

  5. Structure Property Studies for Additively Manufactured Parts

    Energy Technology Data Exchange (ETDEWEB)

    Milenski, Helen M [Univ. of Mexico, Los Alamos, NM (United States); Schmalzer, Andrew Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kelly, Daniel [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-08-17

    Since the invention of modern Additive Manufacturing (AM) processes engineers and designers have worked hard to capitalize on the unique building capabilities that AM allows. By being able to customize the interior fill of parts it is now possible to design components with a controlled density and customized internal structure. The creation of new polymers and polymer composites allow for even greater control over the mechanical properties of AM parts. One of the key reasons to explore AM, is to bring about a new paradigm in part design, where materials can be strategically optimized in a way that conventional subtractive methods cannot achieve. The two processes investigated in my research were the Fused Deposition Modeling (FDM) process and the Direct Ink Write (DIW) process. The objectives of the research were to determine the impact of in-fill density and morphology on the mechanical properties of FDM parts, and to determine if DIW printed samples could be produced where the filament diameter was varied while the overall density remained constant.

  6. Scientific habits of mind: A reform of structure and relationships

    Science.gov (United States)

    Mooney, Linda Beth

    This research was designed to broaden current elementary science reform efforts by including the voices of our young scientists. Ten high school students who were defined as possessing both coherent science knowledge and scientific habits of mind were selected for the study. Through a three-part series of in-depth, phenomenological interviews, these students revealed early childhood experiences from birth through age ten to which they attributed their development of science knowledge and scientific habits of mind. Educational connoisseurship and criticism provided the framework through which the experiences were analyzed. The research revealed the overwhelming role of scientific habits of mind in the current success of these young scientists. Scientific habits of mind were developed through the structures and relationships in the home. Parents of the participants provided a non-authoritarian, fun, playful, tolerant atmosphere in which messes and experimentation were the norm. Large blocks of uninterrupted, unstructured time and space that "belonged" to the child allowed these children to follow where curiosity led. Frequently, the parent modeled scientific habits of mind. Good discipline in the minds of these families had nothing to do with punishments, rewards, or rules. The parents gave the children responsibilities, "free rein," and their trust, and the children blossomed in that trust and mutual respect. Parents recognized and supported the uniqueness, autonomy, interests, and emotions of the child. Above all, the young scientists valued the time, freedom, patience, and emotional support provided by their parents. For girls, construction toys, hot wheels, sand boxes, and outdoor experiences were particularly important. Art classes, free access to art media, sewing, music, and physical activity facilitated observational skills and spatial relationship development. The girls knew that doing traditionally masculine and feminine activities were acceptable and celebrated by both parents. The time has come to include scientific habits of mind in science education reform. The time has come for science education reform to espouse fun and playfulness, large blocks of unstructured time, responsibility and trust, emotional support, and caring teacher-child relationships. The time has come to listen to the voices of our young scientists.

  7. [Structure and properties of proprotein convertase inhibitors].

    Science.gov (United States)

    Kibirev, V K; Osadchuk, T V

    2012-01-01

    This review is devoted to structure and properties of proprotein convertases (PCs), the intracellular Ca(2+)-dependent serine endoproteases of mammalia, that play the essential role in the processing of inactive protein precursors and their transforming into bioactive mature products. PCs are also implicated in development of a great variety of diseases including bacterial or viral infections and such pathologies as cancer, Alzheimer's disease, obesity and so on. Owing to these findings, PCs are considered as promising targets for design of their inhibitors and development of new potential therapeutic agents. Only several endogenous protein inhibitors are identified now for PCs: pro7B2 (Proprotein 7B2), the specific chaperon of PC2, granine-like precursor of neuroendocrine protein proSAAS, the selective ligand of PC1, and serpin Spn4A (Serine Proteinase Inhibitor) of Drosophila melanogaster that inhibits PC2 and furin. By the methods of site-directed mutagenesis, the bioengineered inhibitors of PCs were also designed. Structures and properties of protein or peptide fragments as inhibitors of PCs were also discussed. Particularly, the properties of polyarginines and small peptides containing pseudopeptide bond at the scissile site a suitable peptide substrate were described. The inhibitory activity of non-peptide compounds such as derivatives of andrographolid from Andrographis paniculata (K(i) = 2.6-200 microM against furin), certain complexes of pyridine analogs with ions of Cu2+ or Zn2+ inhibiting furin with IC50 = 5-10 microM, derivatives of 2,5-dideoxy-streptamine containing several guanidine groups (K(i) = 6-812 nM for furin) and also a number of dicoumarols (K(i) = 1-185 microM against furin) and some flavonoids (with K(i) = 5-230 microM for furin) were reflected in the article. The effects of enediynyl-amino acids derivatives or their peptides (K(i) = 40 nM against furin) were considered. Inhibition of PC2 by N-acylated bicyclic guanidines (K(i) = 3.3-10 microM) or derivatives of pyrrolidin bispyperazines (K(i) = 0.54-10 microM) are considered too. Some of synthesized derivatives may serve as lead compounds for design of the specific inhibitors for individual PCs. PMID:22642118

  8. Relationship Between Composition, Structure and Permeability of Drilling Filter Cakes Relations entre la composition, la structure et la perméabilité des cakes de forage

    OpenAIRE

    Durand C.; Lecourtier J.; Rosenberg E; Loeber L.

    2006-01-01

    During drilling operations there is a need to build mud cakes as impervious as possible on the wall of the borehole to prevent damage by fluid loss. To establish the relationship between the filtration properties of mud filter cakes and their structure, drilling fluids containing montmorillonite clay, flexible (Drispac) or rigid (xanthan) anionic polymers, electrolytes and barite were investigated. Standard API filtration and polymer adsorption measurements were performed. The cake structure ...

  9. Processing-property relationships of polypropylene/ciprofloxacin fibers

    Science.gov (United States)

    Botta, L.; Scaffaro, R.

    2015-12-01

    In this work we prepared polypropylene (PP) fibers incorporating an antibiotic, i.e. ciprofloxacin (CFX), by melt spinning. In particular, PP has been compounded with CFX at different concentrations by using a counter-rotating twin screw compounder. The PP/CFX fibers have been spun by using a capillary rheometer operating under a constant extrusion speed. The effect of "online" hot drawing during the melt spinning or of an "offline" cold drawing on the properties of PP/CFX fibers were evaluated. In particular, the influence of the drawing conditions on the mechanical properties and the release kinetics were studied. Moreover, the rheological behavior in non-isothermal elongation flow has been assessed.

  10. Establishing collaborative structures and relationships: Teacher leaders' experiences

    Science.gov (United States)

    Canizo, Thea Lynne

    2002-04-01

    The purpose of this study was to explore teacher leaders' experiences as they attempted to establish collaborative structures and relationships resulting in improved science instruction at their schools. Teacher leaders were middle school science facilitators, full-time classroom teachers who acted as liaisons between the science teachers at their schools and a change initiative funded by the National Science Foundation. This was a qualitative study, using interviews to create a case study. The researcher used a three-part interview design developed by Seidman (1991). Six research questions served as a framework for the data analysis. Participants identified the following as factors which contributed to their success: support from the principal, other science teachers, central staff personnel, and the district-wide group of science facilitators; professional development; and the successful completion of a scope and sequence for science instruction. Factors identified as hindering their success were: lack of support or conflict with the principal; resistance to change; time constraints; a district policy which limited meeting time; teacher and administrator turnover; tension between the middle school and junior high school models; and personal doubts. From descriptions of their understanding and exercising of leadership, the researcher concluded that teacher leaders had become empowered. The school culture was seen to have a great effect on teacher leaders. The contrasts between a school with a positive culture and another school in disarray were presented. Structures such as summer institutes and release time during the school day were identified as critical for giving teachers the time needed to establish more collaborative working relationships. Once greater trust and understanding were present, teachers were better able to examine their teaching practices more critically. Participants identified mentoring of new members, a continuing role for science facilitators, and central support as necessary for ensuring the sustainability of the changes made during the years of the grant initiative. The researcher concluded that teacher leaders can be a powerful force for bringing about change in schools when provided with training and time during the school day to work with colleagues.

  11. Using structural equation modeling to investigate relationships among ecological variables

    Science.gov (United States)

    Malaeb, Z.A.; Kevin, Summers J.; Pugesek, B.H.

    2000-01-01

    Structural equation modeling is an advanced multivariate statistical process with which a researcher can construct theoretical concepts, test their measurement reliability, hypothesize and test a theory about their relationships, take into account measurement errors, and consider both direct and indirect effects of variables on one another. Latent variables are theoretical concepts that unite phenomena under a single term, e.g., ecosystem health, environmental condition, and pollution (Bollen, 1989). Latent variables are not measured directly but can be expressed in terms of one or more directly measurable variables called indicators. For some researchers, defining, constructing, and examining the validity of latent variables may be the end task of itself. For others, testing hypothesized relationships of latent variables may be of interest. We analyzed the correlation matrix of eleven environmental variables from the U.S. Environmental Protection Agency's (USEPA) Environmental Monitoring and Assessment Program for Estuaries (EMAP-E) using methods of structural equation modeling. We hypothesized and tested a conceptual model to characterize the interdependencies between four latent variables-sediment contamination, natural variability, biodiversity, and growth potential. In particular, we were interested in measuring the direct, indirect, and total effects of sediment contamination and natural variability on biodiversity and growth potential. The model fit the data well and accounted for 81% of the variability in biodiversity and 69% of the variability in growth potential. It revealed a positive total effect of natural variability on growth potential that otherwise would have been judged negative had we not considered indirect effects. That is, natural variability had a negative direct effect on growth potential of magnitude -0.3251 and a positive indirect effect mediated through biodiversity of magnitude 0.4509, yielding a net positive total effect of 0.1258. Natural variability had a positive direct effect on biodiversity of magnitude 0.5347 and a negative indirect effect mediated through growth potential of magnitude -0.1105 yielding a positive total effects of magnitude 0.4242. Sediment contamination had a negative direct effect on biodiversity of magnitude -0.1956 and a negative indirect effect on growth potential via biodiversity of magnitude -0.067. Biodiversity had a positive effect on growth potential of magnitude 0.8432, and growth potential had a positive effect on biodiversity of magnitude 0.3398. The correlation between biodiversity and growth potential was estimated at 0.7658 and that between sediment contamination and natural variability at -0.3769.

  12. Relationships between low temperature properties of asphalt binders

    OpenAIRE

    BABADOPULOS, Lucas Feitosa De A.L; LE GUERN, Malo; Chailleux, Emmanuel; DREESSEN, S

    2012-01-01

    Cracking in asphalt mixes is highly influenced by binder properties. Current specifications for low temperature cracking resistance are based on empirical tests or tests involving linear viscoelasticity. Although these standard characteristics may work for conventional binders, they cannot be applied on all asphalts. Using the three points bending test (TPBT) on pre-notched asphalt beams appears to be a solution in that context. This paper presents a comparison between low temperature propert...

  13. High-pressure structural properties of tetramethylsilane

    Science.gov (United States)

    Zhen-Xing, Qin; Xiao-Jia, Chen

    2016-02-01

    High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases: the phase with space groups of P21/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P21/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure. Project supported by the Cultivation Fund of the Key Scientific and Technical Innovation Project from Ministry of Education of China (Grant No. 708070), the Fundamental Research Funds for the Central Universities, South China University of Technology (Grant No. 2014ZZ0069), the National Natural Science Foundation of China (Grant No. 51502189), and the Doctoral Project of Taiyuan University of Science and Technology, China (Grant No. 20132010).

  14. Structural Properties of Green Tea Catechins.

    Science.gov (United States)

    Botten, Dominic; Fugallo, Giorgia; Fraternali, Franca; Molteni, Carla

    2015-10-01

    Green tea catechins are polyphenols which are believed to provide health benefits; they are marketed as health supplements and are studied for their potential effects on a variety of medical conditions. However, their mechanisms of action and interaction with the environment at the molecular level are still not well-understood. Here, by means of atomistic simulations, we explore the structural properties of four green tea catechins, in the gas phase and water solution: specifically, (-)-epigallocatechin-3-gallate, which is the most abundant, (-)-epicatechin-3-gallate, (-)-epigallocatechin-3-O-(3-O-methyl)-gallate, and (-)-epigallocatechin. We characterize the free energy conformational landscapes of these catechins at ambient conditions, as a function of the torsional degrees of freedom of the pholyphenolic rings, determining the stable conformers and their connections. We show that these free energy landscapes are only subtly influenced by the interactions with the solvent and by the structural details of the polyphenolic rings. However, the number and position of the hydroxyl groups (or their sustituents) and the presence/absence of the galloyl moiety have significant impact on the selected catechin solvation shells and hydrogen bond capabilities, which are ultimately linked to their ability to interact with and affect the biological environment. PMID:26369298

  15. Property-process relationships in nuclear fuel fabrication

    International Nuclear Information System (INIS)

    Nuclear fuels are fabricated using many different techniques as they come in a large variety of shapes and compositions. The design and composition of nuclear fuels are predominantly dictated by the engineering requirements necessary for their function in reactors of various designs. Other engineering properties requirements originate from safety and security concerns, and the easy of handling, storing, transporting and disposing of the radioactive materials. In this chapter, the more common of these fuels will be briefly reviewed and the methods used to fabricate them will be presented. The fuels considered in this paper are oxide fuels used in LWRs and FRs, metal fuels in FRs and particulate fuels used in HTGRs. Fabrication of alternative fuel forms and use of standard fuels in alternative reactors will be discussed briefly. The primary motivation to advance fuel fabrication is to improve performance, reduce cost, reduce waste or enhance safety and security of the fuels. To achieve optimal performance, developing models to advance fuel fabrication has to be done in concert with developing fuel performance models. The specific properties and microstructures necessary for improved fuel performance must be identified using fuel performance models, while fuel fabrication models that can determine processing variables to give the desired microstructure and materials properties must be developed. (author)

  16. Electronic properties of carbon nanotube structures

    Science.gov (United States)

    Maarouf, Ahmed Abdel-Hameed

    An individual single-wall carbon nanotube has a periodic structure. Despite that, and because nanotubes can have different chiralities, systems of nanotubes can be highly non-periodic. This implies some difficulty in studying the electronic properties of nanotube structures. In this thesis, three nanotube systems are studied. The first problem presented in this thesis is that of a compositionally disordered nanotube rope. Using a tight binding approach, we derive a tunneling matrix element that couples low-energy electronic states of carbon nanotubes. The matrix element Dependence on chiral angles and intratube crystal momenta is explicitly shown. We find that conservation of crystal momentum along the tube direction suppresses interwall coherence in a carbon nanorope containing tubes with random chiralities. Numerical calculations are presented which indicate that electronic states in a rope are localized in the transverse direction with a coherence length corresponding to a tube diameter. The second problem we study is that of a junction made of two crossed metallic nanotubes of general chiralities. We derive a tunneling matrix element that couples low-energy states on the two tubes, allowing us to calculate the contact conductance of the junction. We systematic study the dependence of the junction conductance on different junction parameters, and find that the crossing angle has the dominant effect on the conductance magnitude. Furthermore, and because of the intrinsic asymmetries of the junction, forward and backward hopping probabilities from one nanotube to another are different. As a result, passing a current in one tube leads to a finite voltage drop across the other, thereby ascribing a zero-field Hall-like resistance to the junction. We find that this Hall resistance and the contact resistance of the junction are simply related. Our third problem is aimed at understanding the scanning tunneling microscopy (STM) energy-resolved images of finite chiral metallic nanotubes. The STM technique is a powerful one, as it allows for the study of the electronic and structural properties of carbon nanotubes. Of recent interest is the STM imaging of discrete states of finite metallic nanotubes. In order to understand such images, we consider two effects. The first is that the reflection at the ends of the nanotube mixes the two nanotube bands in a non-universal way, yielding two families of eigenstates. The second effect is that of the STM tip. Images of the wavefunctions can be dramatically changed by the STM tip. We show that by analyzing the STM images of the two families of states, one can extract the tip effects and obtain information about the wavefunctions of the two families.

  17. Structural and reliability analysis of quality of relationship index in cancer patients.

    Science.gov (United States)

    Cousson-Gélie, Florence; de Chalvron, Stéphanie; Zozaya, Carole; Lafaye, Anaïs

    2013-01-01

    Among psychosocial factors affecting emotional adjustment and quality of life, social support is one of the most important and widely studied in cancer patients, but little is known about the perception of support in specific significant relationships in patients with cancer. This study examined the psychometric properties of the Quality of Relationship Inventory (QRI) by evaluating its factor structure and its convergent and discriminant validity in a sample of cancer patients. A total of 388 patients completed the QRI. Convergent validity was evaluated by testing the correlations between the QRI subscales and measures of general social support, anxiety and depression symptoms. Discriminant validity was examined by testing group comparison. The QRI's longitudinal invariance across time was also tested. Principal axis factor analysis with promax rotation identified three factors accounting for 42.99% of variance: perceived social support, depth, and interpersonal conflict. Estimates of reliability with McDonald's ω coefficient were satisfactory for all the QRI subscales (ω ranging from 0.75 - 0.85). Satisfaction from general social support was negatively correlated with the interpersonal conflict subscale and positively with the depth subscale. The interpersonal conflict and social support scales were correlated with depression and anxiety scores. We also found a relative stability of QRI subscales (measured 3 months after the first evaluation) and differences between partner status and gender groups. The Quality of Relationship Inventory is a valid tool for assessing the quality of social support in a particular relationship with cancer patients. PMID:23514252

  18. The Experiences in Close Relationships--Relationship Structures Questionnaire: A Method for Assessing Attachment Orientations across Relationships

    Science.gov (United States)

    Fraley, R. Chris; Heffernan, Marie E.; Vicary, Amanda M.; Brumbaugh, Claudia Chloe

    2011-01-01

    Most research on adult attachment is based on the assumption that working models are relatively general and trait-like. Recent research, however, suggests that people develop attachment representations that are relationship-specific, leading people to hold distinct working models in different relationships. The authors report a measure, the

  19. Structure and mechanical properties of irradiated magnesium aluminate spinel

    Science.gov (United States)

    Devanathan, R.; Yu, N.; Sickafus, K. E.; Nastasi, M.

    1996-09-01

    The relationship between structure and mechanical properties of MgAl 2O 4 spinel single crystals following 400 keV Xe 2+ irradiation at 100 K to doses up to 1 × 10 20 ions/m 2 was examined. The structural changes in the irradiated layer were studied using electron diffraction from cross-sectional samples. The nano-indentation technique was used to determine the mechanical properties. At low doses, the material transformed into a metastable crystalline phase characterized by the rearrangement of cations. At the onset of this transformation, the Young's modulus and hardness rose to values about 10 and 15% higher, respectively, than those of the unirradiated crystal. Upon further irradiation, the metastable crystal became amorphous. The Young's modulus and hardness of the amorphous state were about 30 and 60% less, respectively, than the corresponding values of unirradiated spinel. These results, in conjunction with the findings of a recent computer simulation study, provide important insights into the exceptional radiation resistance of magnesium aluminate spinel.

  20. Structure and mechanical properties of irradiated magnesium aluminate spinel

    Energy Technology Data Exchange (ETDEWEB)

    Devanathan, R. [Los Alamos National Lab., NM (United States). Materials Science and Technology Div.; Yu, N. [Los Alamos National Lab., NM (United States). Materials Science and Technology Div.; Sickafus, K.E. [Los Alamos National Lab., NM (United States). Materials Science and Technology Div.; Nastasi, M. [Los Alamos National Lab., NM (United States). Materials Science and Technology Div.

    1996-09-01

    The relationship between structure and mechanical properties of MgAl{sub 2}O{sub 4} spinel single crystals following 400 keV Xe{sup 2+} irradiation at 100 K to doses up to 1.10{sup 20} ions/m{sup 2} was examined. The structural changes in the irradiated layer were studied using electron diffraction from cross-sectional samples. The nano-indentation technique was used to determine the mechanical properties. At low doses, the material transformed into a metastable crystalline phase characterized by the rearrangement of cations. At the onset of this transformation, the Young`s modulus and hardness rose to values about 10 and 15% higher, respectively, than those of the unirradiated crystal. Upon further irradiation, the metastable crystal became amorphous. The Young`s modulus and hardness of the amorphous state were about 30 and 60% less, respectively, than the corresponding values of unirradiated spinel. These results, in conjunction with the findings of a recent computer simulation study, provide important insights into the exceptional radiation resistance of magnesium aluminate spinel. (orig.).

  1. Structure and mechanical properties of irradiated magnesium aluminate spinel

    International Nuclear Information System (INIS)

    The relationship between structure and mechanical properties of MgAl2O4 spinel single crystals following 400 keV Xe2+ irradiation at 100 K to doses up to 1.1020 ions/m2 was examined. The structural changes in the irradiated layer were studied using electron diffraction from cross-sectional samples. The nano-indentation technique was used to determine the mechanical properties. At low doses, the material transformed into a metastable crystalline phase characterized by the rearrangement of cations. At the onset of this transformation, the Young's modulus and hardness rose to values about 10 and 15% higher, respectively, than those of the unirradiated crystal. Upon further irradiation, the metastable crystal became amorphous. The Young's modulus and hardness of the amorphous state were about 30 and 60% less, respectively, than the corresponding values of unirradiated spinel. These results, in conjunction with the findings of a recent computer simulation study, provide important insights into the exceptional radiation resistance of magnesium aluminate spinel. (orig.)

  2. Volumes and surface areas: geometries and scaling relationships between coarse- grained and atomic structures.

    Science.gov (United States)

    Flatow, Daniel; Leelananda, Sumudu P; Skliros, Aris; Kloczkowski, Andrzej; Jernigan, Robert L

    2014-01-01

    Computing volumes and surface areas of molecular structures is generally considered to be a solved problem, however, comparisons presented in this review show that different ways of computing surface areas and volumes can yield dramatically different values. Volumes and surface areas are the most basic geometric properties of structures, and estimating these becomes especially important for large scale simulations when individual components are being assembled in protein complexes or drugs being fitted into proteins. Good approximations of volumes and surfaces are derived from Delaunay tessellations, but these values can differ significantly from those from the rolling ball approach of Lee and Richards (3V webserver). The origin of these differences lies in the extended parts and the less well packed parts of the proteins, which are ignored in some approaches. Even though surface areas and volumes from the two approaches differ significantly, their correlations are high. Atomic models have been compared, and the poorly packed regions of proteins are found to be most different between the two approaches. The Delaunay complexes have been explored for both fully atomic and for coarse-grained representations of proteins based on only C(?) atoms. The scaling relationships between the fully atomic models and the coarse-grained model representations of proteins are reported, and the lines fit yield simple relationships for the surface areas and volumes as a function of the number of protein residues and the number of heavy atoms. Further, the atomic and coarse-grained values are strongly correlated and simple relationships are reported. PMID:23713774

  3. Artificial Microstructures to Investigate Microstructure-Property Relationships in Metallic Glasses

    Science.gov (United States)

    Sarac, Baran

    Technology has evolved rapidly within the last decade, and the demand for higher performance materials has risen exponentially. To meet this demand, novel materials with advanced microstructures have been developed and are currently in use. However, the already complex microstructure of technological relevant materials imposes a limit for currently used development strategies for materials with optimized properties. For this reason, a strategy to correlate microstructure features with properties is still lacking. Computer simulations are challenged due to the computing size required to analyze multi-scale characteristics of complex materials, which is orders of magnitude higher than today's state of the art. To address these challenges, we introduced a novel strategy to investigate microstructure-property relationships. We call this strategy "artificial microstructure approach", which allows us to individually and independently control microstructural features. By this approach, we defined a new way of analyzing complex microstructures, where microstructural second phase features were precisely varied over a wide range. The artificial microstructures were fabricated by the combination of lithography and thermoplastic forming (TPF), and subsequently characterized under different loading conditions. Because of the suitability and interesting properties of metallic glasses, we proposed to use this toolbox to investigate the different deformation modes in cellular structures and toughening mechanism in metallic glass (MG) composites. This study helped us understand how to combine the unique properties of metallic glasses such as high strength, elasticity, and thermoplastic processing ability with plasticity generated from heterostructures of metallic glasses. It has been widely accepted that metallic glass composites are very complex, and a broad range of contributions have been suggested to explain the toughening mechanism. This includes the shear modulus, morphology, size, spacing, volume fraction of the second phase, and strength and toughness of the interface. Previous studies suggest these contributions, however, do not provide quantitative experimental evidence. Within this thesis, we paid tribute to the complexity of the toughening mechanism by revealing the correlation between plastic zone size (Rp) and second phase spacing (s ), and the results guided us how to design elasticity through the second phase morphology (AB pore stacking) in MG heterostructures. The second phase elasticity and shear modulus were also found to be contributing to the overall elasticity. We identified the pores' ratio of diameter to spacing (d/s) as one of the major factors controlling the mechanical properties of MG hetero structures, which is most efficient when d/s ? 1. Effectiveness of MG heterostructures also depends on the size of the sample, w, in comparison to s. Our experimental findings illuminate the complexity in MG composites, which can be resolved with our artificial microstructure approach. Another subject where we use artificial microstructures is to identify the effect of length scales on structural properties of MG heterostructures. MG structures can be fabricated over 7 orders of magnitude length scale (nm to cm), where the effect of the feature size determines whether the deformation will be homogenous throughout the sample, it will be localized into shear bands, or it will not show any shear bands (no plasticity) during bending and tension. We investigated the deformation modes of Zr-based MGs in hexagonal cellular structures controlled by the relative density, and revealed three distinctive deformation regions: collective buckling, local failure, and global failure which originate from size effects in metallic glasses. The relative density of 25.0% was determined as the ideal relative density for energy absorption, strength and plasticity in MG cellular structures. Besides two specific examples studied in detail here, the artificial microstructure concept can be applied to a wide range of problems in micro

  4. Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships

    Energy Technology Data Exchange (ETDEWEB)

    McDougaldJr, Roy N [University of North Texas; Chilukuri, Bhaskar [University of North Texas; Jia, Huiping [University of Texas at Dallas; Perez, Michael R [University of Texas at Dallas; Rabaa, Hassan [Ibn Tofail Univ, ESCTM, Morocco; Wang, Xiaoping [ORNL; Nesterov, Vladimir [University of North Texas; Cundari, Thomas R. [University of North Texas; Gnade, Bruce E [University of Texas at Dallas; Omary, Mohammad A [University of North Texas

    2014-01-01

    An experimental and computational study of correlations between solid-state structure and optical/electronic properties of cyclotrimeric gold(I) carbeniates, [Au-3(RN=COR')(3)] (R, R' = H, Me, Bu-n, or (c)Pe), is reported. Synthesis and structural and photophysical characterization of novel complexes [Au-3(MeN=(COBu)-Bu-n)(3)], [Au-3((BuN)-Bu-n=COMe)(3)], [Au-3((BuN)-Bu-n=(COBu)-Bu-n)(3)], and [Au-3((c)PeN=COMe)(3)] are presented. Changes in R and R' lead to distinctive variations in solid-state stacking, luminescence spectra, and conductive properties. Solid-state emission and excitation spectra for each complex display a remarkable dependence on the solid-state packing of the cyclotrimers. The electronic structure of [Au-3(RN=COR')(3)] was investigated via molecular and solid-state simulations. Calculations on [Au-3(HN=COH)(3)] models indicate that the infinitely extended chain of eclipsed structures with equidistant Au-Au intertrimer aurophilic bonding can have lower band gaps, smaller Stokes shifts, and reduced reorganization energies (lambda). The action of one cyclotrimer as a molecular nanowire is demonstrated via fabrication of an organic field effect transistor and shown to produce a p-type field effect. Hole transport for the same cyclotrimer-doped within a poly(9-vinylcarbazole) host-produced a colossal increase in current density from similar to 1 to similar to 1000 mA/cm(2). Computations and experiments thus delineate the complex relationships between solid-state morphologies, electronic structures, and optoelectronic properties of gold(I) carbeniates.

  5. Structure-activity relationship of immunostimulatory effects of phthalates

    Directory of Open Access Journals (Sweden)

    Nielsen Gunnar D

    2008-10-01

    Full Text Available Abstract Background Some chemicals, including some phthalate plasticizers, have been shown to have an adjuvant effect in mice. However, an adjuvant effect, defined as an inherent ability to stimulate the humoral immune response, was only observed after exposure to a limited number of the phthalates. An adjuvant effect may be due to the structure or physicochemical characteristics of the molecule. The scope of this study was to investigate which molecular characteristics that determine the observed adjuvant effect of the most widely used phthalate plasticizer, the di-(2-ethylhexyl phthalate (DEHP, which is documented as having a strong adjuvant effect. To do so, a series of nine lipophilic compounds with structural and physicochemical relations to DEHP were investigated. Results Adjuvant effect of phthalates and related compounds were restricted to the IgG1 antibody formation. No effect was seen on IgE. It appears that lipophilicity plays a crucial role, but lipophilicity does not per se cause an adjuvant effect. In addition to lipophilicity, a phthalate must also possess specific stereochemical characteristics in order for it to have adjuvant effect. Conclusion The adjuvant effect of phthalates are highly influenced by both stereochemical and physico-chemical properties. This knowledge may be used in the rational development of plasticizers without adjuvant effect as well as in the design of new immunological adjuvants.

  6. Acquiring the English Adjective Lexicon: Relationships with Input Properties and Adjectival Semantic Typology

    Science.gov (United States)

    Blackwell, Aleka Akoyunoglou

    2005-01-01

    Properties of the input, such as raw frequency and syntactic diversity, have been shown to play a role, to different extents, in the acquisition of nouns and verbs. This study investigated the relationship between three properties of the input (input frequency, syntactic diversity, and variety in noun-type co-occurrence) and age of acquisition of

  7. Structure activity relationships to assess new chemicals under TSCA

    Energy Technology Data Exchange (ETDEWEB)

    Auletta, A.E. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on metabolites or analogues of metabolites of the PMN, (3) use of quantitative structure activity relationships (QSARs), and (4) knowledge and judgement of scientific assessors in the interpretation and integration of the information developed in the course of the assessment. This approach to evaluating potential hazards of new chemicals is used to identify those that are most in need of addition review of further testing. It should not be viewed as a replacement for testing. 4 tabs.

  8. Review of Quantitative Structure - Activity Relationships for Acute Mammalian Toxicity

    Directory of Open Access Journals (Sweden)

    Iglika Lessigiarska

    2006-12-01

    Full Text Available This paper reviews Quantitative Structure-Activity Relationship (QSAR models for acute mammalian toxicity published in the last decade. A number of QSAR models based on cytotoxicity data from mammalian cell lines are also included because of their possible use as a surrogate system for predicting acute toxicity to mammals. On the basis of the review, the following conclusions can be made: i a relatively small number of models for in vivo toxicity are published in the literature. This is due to the nature of the endpoint - acute systemic toxicity is usually related to whole body phenomena and therefore is very complex. The complexity of the mechanisms involved leads to difficulties in the QSAR modelling; ii most QSAR models identify hydrophobicity as a parameter of high importance for the modelled toxicity. In addition, many models indicate the role of the electronic and steric effects; iii most of the literature-based models are restricted to single chemical classes. Models based on more heterogeneous data sets are those incorporated in expert systems. In general, the QSAR models for mammalian toxicity identified in this review are considered useful for investigating the mechanisms of toxicity of defined chemical classes. However, for predictive purposes in the regulatory assessment of chemicals most of the models require additional information to satisfy internationally agreed validation principles. In addition, the development of new models covering larger chemical domains would be useful for the regulatory assessment of chemicals.

  9. Morphology-mechanical Property Relationship of Polypropylene/starch Blends

    OpenAIRE

    C.H. Azhari; Wong, S F

    2001-01-01

    The influence of morphology on mechanical property of several polypropylene/starch (PP/starch) blends of varying compositions was studied. The blends prepared were at wt%PP/wt%starch of 97.5/2.5, 95/5, 92.5/7.7, 90/10, 87.5/12.5 and 85/15. The morphology of the blends observed, using scanning electron microscopy showed them to be immiscible blends with distinct polymer-starch domains at high starch volume fractions (85%PP/15%starch-87.5%PP/12.5%starch), which gradually showed the morphology o...

  10. Relationship between soil properties and natural regeneration pattern of Juniperus excelsa forest in Ziarat, Balochistan

    International Nuclear Information System (INIS)

    In this study relationship of soil properties with the natural regeneration pattern of Juniperus excelsa forests of Ziarat was evaluated. Thirty stands were quantitatively sampled from different areas of Ziarat, Balochistan. Out of 30 stands we observed sufficient recruitment of Juniper seedlings in 27 stands. Diverse regeneration pattern was observed among and within sampling locations. Zizri Tore Sagran occupied highest seedling numbers i.e. 439 plants ha/sup -1/ on north-east facing slope at 2948m altitude. Nishpa valley had 99 plants ha/sup -1/ on south west facing slope at 2660m altitude, which is lowest density. In this study we computed 194±103 plants ha/sup -1/ overall density and 67±21 cm/sup 2/ ha/sup -1/ average basal area. Mild relationship was observed between seedling numbers and stand density while stand basal area and seedling numbers exhibited positive significant correlation (r=0.281, p<.05). Soil characteristics showed significant differences among the variables at significant levels of (p<0.01) and (p<0.05). Generally, the vegetative characteristics of Juniperus excelsa in the study area had significant correlation with the soil characteristics. The combine data showed balanced size class structures of J-shaped distribution. (author)

  11. Structure-response relationship in electrospray ionization-mass spectrometry of sartans by artificial neural networks.

    Science.gov (United States)

    Golubović, Jelena; Birkemeyer, Claudia; Protić, Ana; Otašević, Biljana; Zečević, Mira

    2016-03-18

    Quantitative structure-property relationship (QSPR) methods are based on the hypothesis that changes in the molecular structure are reflected in changes in the observed property of the molecule. Artificial neural network is a technique of data analysis, which sets out to emulate the human brain's way of working. For the first time a quantitative structure-response relationship in electrospray ionization-mass spectrometry (ESI-MS) by means of artificial neural networks (ANN) on the group of angiotensin II receptor antagonists - sartans has been established. The investigated descriptors correspond to different properties of the analytes: polarity (logP), ionizability (pKa), surface area (solvent excluded volume) and number of proton acceptors. The influence of the instrumental parameters: methanol content in mobile phase, mobile phase pH and flow rate was also examined. Best performance showed a multilayer perceptron network with the architecture 6-3-3-1, trained with backpropagation algorithm. It showed high prediction ability on the previously unseen (test) data set with a coefficient of determination of 0.994. High prediction ability of the model would enable prediction of ESI-MS responsiveness under different conditions. This is particularly important in the method development phase. Also, prediction of responsiveness can be important in case of gradient-elution LC-MS and LC-MS/MS methods in which instrumental conditions are varied during time. Polarity, chargeability and surface area all appeared to be crucial for electrospray ionization whereby signal intensity appeared to be the result of a simultaneous influence of the molecular descriptors and their interactions. Percentage of organic phase in the mobile phase showed a positive, while flow rate showed a negative impact on signal intensity. PMID:26884139

  12. Relationships between the reinforcement properties and the crystallization of MMc

    OpenAIRE

    J. Jackowski; M. Suchora; M. Szweycer

    2008-01-01

    Occurrence of a reinforcing phase in a cooling composite casting causes that its crystallization goes differently as compared to the casting without reinforcing (of traditional design). This affects the forming process of the composite structure since the moment of mixing of the components until total solidification of the composite matrix. The present paper aims at presenting several problems related to crystallization of composite castings (particle reinforced and with saturated reinforceme...

  13. Relationships between microstructure and mechanical properties in ductile cast irons: a review

    International Nuclear Information System (INIS)

    The progress achieved in the understanding of the relationships between the microstructure and the mechanical properties of ductile cast iron is reviewed. It is also described the applications of heat treatment of austempered to ductile irons (ADI), which have allowed to improve substantially the mechanical properties of these materials. It is proposed a research program to obtain the crack growth resistance under corrosive atmospheres and to model the mechanical properties. (Author) 83 refs

  14. Looking beyond Lewis Structures: A General Chemistry Molecular Modeling Experiment Focusing on Physical Properties and Geometry

    Science.gov (United States)

    Linenberger, Kimberly J.; Cole, Renee S.; Sarkar, Somnath

    2011-01-01

    We present a guided-inquiry experiment using Spartan Student Version, ready to be adapted and implemented into a general chemistry laboratory course. The experiment provides students an experience with Spartan Molecular Modeling software while discovering the relationships between the structure and properties of molecules. Topics discussed within…

  15. Looking beyond Lewis Structures: A General Chemistry Molecular Modeling Experiment Focusing on Physical Properties and Geometry

    Science.gov (United States)

    Linenberger, Kimberly J.; Cole, Renee S.; Sarkar, Somnath

    2011-01-01

    We present a guided-inquiry experiment using Spartan Student Version, ready to be adapted and implemented into a general chemistry laboratory course. The experiment provides students an experience with Spartan Molecular Modeling software while discovering the relationships between the structure and properties of molecules. Topics discussed within

  16. Structure-property relationships in polyamide nanocomposites containing rubber particles

    Czech Academy of Sciences Publication Activity Database

    Kelnar, Ivan; Kotek, Jiří; Kaprálková, Ludmila

    San Francisco : Delta Kunststoffe Company, 2004, s. 1-9. [Conference on Nanocomposites. San Francisco (US), 01.09.2004-03.09.2004] R&D Projects: GA ČR GA106/03/0679 Institutional research plan: CEZ:AV0Z4050913 Keywords : polyamide 6 * nanocomposite * toughness Subject RIV: CD - Macromolecular Chemistry

  17. Structure{leftrightarrow}property relationships in solid oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Huebner, W.; Reed, D.M.; Anderson, H.U. [Univ. of Missouri, Rolla, MO (United States)

    1996-12-31

    The electrode reactions are a major cause of the energy losses in SOFC`s, and limit their use to higher temperatures, typically 800-1000{degrees}C. The electrode reactions have received much attention aimed at better understanding the electrode kinetics and mechanisms, but are still very primitive in their basic understanding. The electrode microstructure and its corresponding reactivity has commonly been studied by DC and AC impedance techniques. A common method of examining electrode reactions employs surface-mounted reference electrodes, although this technique often limits the experiment to examination of one electrode. In this study a new technique has been developed of utilizing a Pt voltage probe placed internally into the electrolyte to measure the IN and impedance spectra of both electrodes operating under cell conditions. Unlike surface mounted electrodes which need to be concerned with distance and dimensions of reference electrodes with respect to working and counter electrodes the internal Pt voltage probe is centered internally at a known depth within the electrolyte and between corresponding electrodes.

  18. Oxidative stability of primary amines-structure-property relationship

    OpenAIRE

    Zarsav, Mojgan

    2015-01-01

    The area of carbon capture solvent degradation with degradation mechanisms is described in this project. Analyses of degraded samples originate from a pilot plant for carbon capture studied and a theoretically chromatographic procedure assessed with respect to the sample analyses. A Dionex DX _500 cation-exchange chromatograph with Dionex IonPac SCS 1 column is used for analysis the samples. The eluent used in this work was 8 mM MSA with 7 % (v/v) ACN. The main part was to prep...

  19. Structure - property relationships of films based on polyurethane water dispersions

    Czech Academy of Sciences Publication Activity Database

    Serkis, Magdalena; Poreba, Rafal; Špírková, Milena

    Prague : Institute of Macromolecular Chemistry AS CR, 2014. P3. ISBN 978-80-85009-79-8. [Workshop "Career in Polymers" /6./. 18.07.2014-19.07.2014, Prague] R&D Projects: GA ČR(CZ) GA13-06700S Institutional support: RVO:61389013 Keywords : charge carrier mobility * conjugated polymer * Marcus theory Subject RIV: CD - Macromolecular Chemistry

  20. Miscibility and structure-property relationships in some novel polyolefins

    Science.gov (United States)

    Kamdar, Akshay Rajprakash

    In the first chapter, miscibility of homogeneous propylene/ethylene (P/E) copolymers of relatively narrow molecular weight distribution was studied as a function of constituent comonomer content. Polymers with up to 31 mol% ethylene were blended in pairs in order to vary the comonomer content difference. Copolymers of molecular weight about 200 kg mol-1 were miscible if the difference in ethylene content was less than about 18 mol%, and immiscible if the ethylene content difference was greater than about 20 mol%. Blends with constituent composition difference in the range of 18-20 mol% exhibited partial miscibility in the melt. In the second chapter, the effect of chain microstructure on the miscibility and phase behavior of ethylene-octene (EO) copolymer blends was studied. Binary blends of two statistical copolymers (EO/EO blends) that differed in comonomer content were compared with blends of an EO with an olefinic blocky ethylene-octene copolymer, OBC (EO/OBC blends). Two EOs of molecular weight about 100 kg/mol were miscible if the difference in octene content was less than about 10 mol% and immiscible if the octene content difference was greater than about 13 mol%. The blocky nature of the OBCs reduced the miscibility and broadened the partial miscibility window of EO/OBC blends compared to EO/EO blends. The EO/OBC blends were miscible if the octene content difference was less than 7 mol% and immiscible above 13 mol% octene content difference. In the third chapter, the adhesion of some ethylene-octene copolymers to polypropylene (PP) and high density polyethylene (HDPE) was studied in order to evaluate their suitability as compatibilizers for PP/HDPE blends. A one-dimensional model of the compatibilized blend was fabricated by layer-multiplying coextrusion. The microlayered tapes consisted of many alternating layers of PP and HDPE with a thin tie-layer inserted at each interface. The thickness of the tie-layer varied from 0.1 to 14 mum, which included thicknesses comparable to those of the interfacial layer in a compatibilized blend. A blocky copolymer (OBC) consistently exhibited better adhesion to PP than statistical copolymers (EO). Inspection of the crack-tip damage zone revealed a change from a continuous plastic damage zone in tie-layers 2 mum or thicker to a highly fibrillated damage zone in thinner tie-layers.

  1. Structure / property relationship for grain boundary engineering of polycrystals

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel; Hoffmann, S.; Paidar, Václav

    Auckland : The Institute of Materials Engineering Australasia, 2000 - (Zhang, K.; Pickering, K.; Xiong, X.), s. 615-620 [International Conference on Advanced Materials Processing /1./. Rotorua (NZ), 19.11.2000-23.11.2000] R&D Projects: GA ČR GA106/99/1178; GA ČR GA202/99/1665; GA MŠk OC 517.40 Grant ostatní: Copernicus(XX) ERBIC15 CT980812 Institutional research plan: CEZ:AV0Z1010914 Subject RIV: BM - Solid Matter Physics ; Magnetism

  2. Family Structure History: Links to Relationship Formation Behaviors in Young Adulthood

    OpenAIRE

    Ryan, Suzanne; Franzetta, Kerry; Schelar, Erin; Manlove, Jennifer

    2009-01-01

    Using data from three waves of the National Longitudinal Study of Adolescent Health (N=4,538), we examine the intergenerational link between parental family structure history and relationship formation in young adulthood. We investigate: (a) first, whether parental family structure history is associated with young adults' own relationship formation behaviors; (b) second, which dimensions of family structure history are most predictive of children's later relationship formation behaviors; and ...

  3. Structure–property relationships of oligothiophene–isoindigo polymers for efficient bulk-heterojunction solar cells

    KAUST Repository

    Ma, Zaifei

    2014-01-01

    A series of alternating oligothiophene (nT)-isoindigo (I) copolymers (PnTI) were synthesized to investigate the influence of the oligothiophene block length on the photovoltaic (PV) properties of PnTI:PCBM bulk-heterojunction blends. Our study indicates that the number of thiophene rings (n) in the repeating unit alters both polymer crystallinity and polymer-fullerene interfacial energetics, which results in a decreasing open-circuit voltage (Voc) of the solar cells with increasing n. The short-circuit current density (Jsc) of P1TI:PCBM devices is limited by the absence of a significant driving force for electron transfer. Instead, blends based on P5TI and P6TI feature large polymer domains, which limit charge generation and thus Jsc. The best PV performance with a power conversion efficiency of up to 6.9% was achieved with devices based on P3TI, where a combination of a favorable morphology and an optimal interfacial energy level offset ensures efficient exciton separation and charge generation. The structure-property relationship demonstrated in this work would be a valuable guideline for the design of high performance polymers with small energy losses during the charge generation process, allowing for the fabrication of efficient solar cells that combine a minimal loss in Voc with a high Jsc. © 2014 The Royal Society of Chemistry.

  4. Synthesis route and structural properties of nanoferrites

    International Nuclear Information System (INIS)

    The nano dimensional magnesium ferrite materials Mg0.25Fe2.75O4 , Mg0.5Fe2.5O4 and MgFe2O4 with different stoichiometry were prepared by co-precipitation procedure using MgCl2 6H2O, FeCl2 4H2O and FeCl3 6H2O and NaOH as precipitant. The physicochemical methods - X-ray diffraction analysis, Moessbauer spectroscopy and FTIR spectroscopy were performed to investigate the structural properties of obtained nano size magnesium ferrite type samples. The registered experimental data were determined the presence of spinel ferrites and additional precursor phases as iron oxihydroxides and double layered hydroxides in ferrite materials MgxFe3-xO4 (x=0.5;1). In the case of magnesium ferrite sample MgxFe3-xO4 (x=0.25) the existence of non-stoichiometric spinel ferrite and intermediate phase - iron oxihydroxides were observed only. Key words: magnesium ferrites, co-precipitation, physicochemical methods

  5. Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and Properties.

    Science.gov (United States)

    Engelhart, Jens U; Paulus, Fabian; Schaffroth, Manuel; Vasilenko, Vladislav; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H F

    2016-02-01

    We herein describe the synthesis and property evaluation of several brominated and chlorinated tetraazapentacenes. The targets were obtained by thermal condensation of 2,5-dihydroxyquinone with 4,5-dichloro-, 2,6-dichloro-, and 4,5-dibromo-1,2-phenylenediamine, followed by oxidation with hot acidic dichromate. Double alkynylation, reductive deoxygenation, and subsequent oxidation using MnO2 furnishes the target compounds. Absorption spectra, electrochemistry, and single crystal structures of the targets are reported. The 1,4,8,11-tetrachlorotetraazapentacene (1,4,8,11-tetrachloroquinoxalino[2,3-b]phenazine) carrying its chlorine atoms in the peri-positions packs in a herringbone type arrangement, while the isomer (2,3,9,10-tetrachloroquinoxalino[2,3-b]phenazine, with the chlorine atoms in the east and west positions) packs in one-dimensional stacks. In all cases, the reduction potentials and the calculated LUMO-positions are decreased by the introduction of the halogen atoms. PMID:26765520

  6. Nanotwinned silver nanowires: Structure and mechanical properties

    International Nuclear Information System (INIS)

    Ag nanowires have been manufactured with the ultrathin layer electrochemical deposition method. Transmission electron microscopy revealed a multiple twinned nanostructure that has not been reported in comparable structures using a non-template self-assembling preparation method. The {1 1 1} twin planes are oriented parallel to the 〈1 1 2〉 wire axis. The influence of the twin boundaries on the elastic and plastic properties of these wires has been investigated. Atomistic calculations revealed no influence of the twin boundaries on the Young’s modulus of the wire for this geometry and along the 〈1 1 2〉 direction. However, the twin boundaries exhibited a strong orientation-dependent influence on the plastic deformation when indented orthogonal (〈1 1 1〉 direction) or parallel (〈1 1 0〉 direction) to the twin boundaries, reflecting the interaction between the glide systems active in fcc metals and the stress direction. Heating experiments showed a high heat resistance for the twin boundaries till sublimation in an in situ TEM heating experiment. Sublimation followed the twin boundaries, indicating the lower binding energy of hcp stacking in comparison to fcc stacking.

  7. Synthesis, structure, and properties of azatriangulenlenium salts.

    Science.gov (United States)

    Laursen, B W; Krebs, F C

    2001-04-17

    A general synthetic route to novel nitrogen-bridged heterocyclic carbenium ions of the acridinium and triangulenium type has been developed and investigated. The synthetic method is based on nucleophilic aromatic substitution (SNAr) on the tris(2,6-dimethoxyphenyl)carbenium ion (1) with primary amines and, by virtue of its stepwise and irreversible nature, provides a powerful tool for the preparation of a wide variety of new heterocyclic carbenium salts. Several derivatives of the three new oxygen- and/or nitrogen-bridged triangulenium salts, azadioxa- (6), diazaoxa- (7), and triazatriangulenium (4), have been synthesized and their physicochemical properties have been investigated. Crystal structures for compounds 2 b-PF6, 2 d-PF6, 4b-BF4, 4c-BF4, 6e-BF4, and 8 are reported. The different packing modes found for the triazatriagulenium salts are discussed in relation to the electrostatic and space-filling requirements of the ions. The stabilities of the cations 6a, 7b, and 4a, as expressed by their pKR+ values, have been determined in strongly basic nonaqueous solution by use of the C_ acidity function; the values obtained were 14.5, 19.4, and 23.7, respectively. This study further implied that the C_ scale in its present form is unsuitable for the precise determination of pKR+ values beyond 22. PMID:11349920

  8. Microcellular wood-fibre thermoplastic composites: Processing-structure-properties

    Science.gov (United States)

    Doroudiani, Saeed

    In this study, processing-structure-property relationships in foamed wood-fibre plastic composites made with a physical blowing agent were investigated. For the polymers studied, it was found that the crystallinity and morphology have a critical effect on the foaming process. Therefore, an investigation of both semicrystalline and amorphous polymers was conducted. Several amorphous and semicrystalline polymers were selected, based on preliminary experimental results. By non-isothermal crystallisation of the semicrystalline polymers at various cooling rates, specimens with different crystallinities and crystal morphologies were made. The microstructures and sorption properties of these specimens were studied. All the specimens were foamed in a batch process using carbon dioxide as blowing agent and their structures were, investigated. The results showed a great influence of crystallinity and morphology on the solubility and diffusivity of the blowing agent in and through the polymer and especially on the cellular structure of the resulting foams. In contrast to the work of Colton (1989), who suggested that the foaming process should be conducted at a temperature above the melting point, it was shown that by controlling the crystallinity and crystal morphology it is feasible to produce microcellular foams from semicrystalline polymers in the solid state. In the second phase of the study, high density polyethylene and polystyrene were used as the matrices in a foamed wood-fibre composite. Sheets of composites were produced by compounding polymers and fibre. These samples were saturated with carbon dioxide at high pressure and the saturated specimens were foamed at elevated temperatures. Structural analysis and characterisation were performed on both foamed and unfoamed samples. The experimental results showed that the addition of wood fibre had very different effects on the mechanical properties of polystyrene (a glassy polymer) and polyethylene (a semicrystalline ductile polymer). Fibres acted as nucleating agents in the crystallisation of the matrix, and drastically changed the morphology. The impact strength of PS increased when wood fibres were added, while wood fibre diminished the impact strength of PE. The presence of wood fibres significantly changed the microstructure of the composite in the foaming process. Overall, while diminishing the tensile properties (strength and modulus), foaming caused a significant improvement of impact strength of the wood-fibre composites.

  9. Clarifying Media Dependency Relationships through Structural Equation and Measurement Models.

    Science.gov (United States)

    McDonald, Daniel G.

    A study was conducted to clarify some of the ambiguous findings reported in the media dependency literature. Specifically, it sought to establish whether relationships between use of the media and surveillance gratifications obtained from that use were affected by an individual's medium of primary reliance or whether these relationships might be…

  10. Structure and properties of carbon nanofibers. application as electrocatalyst support

    Directory of Open Access Journals (Sweden)

    S. del Rio

    2012-03-01

    Full Text Available The present work aimed to gain an insight into the physical-chemical properties of carbon nanofibers and the relationship between those properties and the electrocatalytic behavior when used as catalyst support for their application in fuel cells.

  11. Molecular design chemical structure generation from the properties of pure organic compounds

    CERN Document Server

    Horvath, AL

    1992-01-01

    This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling

  12. Relationships between aging of PAHs and soil properties

    International Nuclear Information System (INIS)

    Sequestration and diffusion of three polycyclic aromatic hydrocarbons (PAHs) in seven Chinese soils were investigated for up to 200 days in sterile soil microcosms as functions of soil property and aging time. The aging of the PAHs, assessed using a mild extractant that removes primarily the labile fraction, showed a biphasic behavior. The rapid diffusion from labile to nonlabile domains was mainly dependent upon the distribution of meso- and micropore fraction and total organic carbon content. Meanwhile, the slow diffusion was found to decrease with the increase of the content of soil organic carbon, particularly of hard organic carbon (p < 0.01) and the meso- and micropore fraction, as well as with the increasing molecular size of PAHs. This work offers evidence that analyses of organic carbon fractionation and porosity are important to adequately assess the mechanistic basis of sequestration and diffusion of organic contaminants in soils. - Highlights: ► PAH aging exhibits a biphasic behavior in the soils. ► The rapid diffusion depends on meso- and micropore distribution and TOC content. ► The slow diffusion is controlled by hard organic carbon and pore distribution. ► Hard organic carbon can act as a better predictor of PAH sequestration than TOC. - Hard organic carbon and meso- and micropore distribution can act as better predictors of PAH sequestration in soils than total organic carbon and surface area, respectively.

  13. Relationships between the reinforcement properties and the crystallization of MMc

    Directory of Open Access Journals (Sweden)

    J. Jackowski

    2008-04-01

    Full Text Available Occurrence of a reinforcing phase in a cooling composite casting causes that its crystallization goes differently as compared to the casting without reinforcing (of traditional design. This affects the forming process of the composite structure since the moment of mixing of the components until total solidification of the composite matrix. The present paper aims at presenting several problems related to crystallization of composite castings (particle reinforced and with saturated reinforcement that have been the subjects of the research work performed by the team of the Foundry Section of the Pozna? University of Technology. The review displays the spheres of the technology of composite casting materials that are well known and the ones that require more detailed research.

  14. Analysis of genetic structure and relationship among nine indigenous Chinese chicken populations by the Structure program

    Indian Academy of Sciences (India)

    H. F. Li; W. Han; Y. F. Zhu; J. T. Shu; X. Y. Zhang; K. W. Chen

    2009-08-01

    The multi-locus model-based clustering method Structure program was used to infer the genetic structure of nine indigenous Chinese chicken (Gallus gallus) populations based on 16 microsatellite markers. Twenty runs were carried out at each chosen value of predefined cluster numbers $(K)$ under admixture model. The Structure program properly inferred the presence of genetic structure with 0.999 probabilities. The genetic structure not only indicated that the nine kinds of chicken populations were defined actually by their locations, phenotypes or culture, but also reflected the underlying genetic variations. At $K = 2$, nine chicken populations were divided into two main clusters, one light-body type, including Chahua chicken (CHA), Tibet chicken (TIB), Xianju chicken (XIA), Gushi chicken (GUS) and Baier chicken (BAI); and the other heavy-body type, including Beijing You chicken (YOU), Xiaoshan chicken (XIA), Luyuan chicken (LUY) and Dagu chicken (DAG). GUS and DAG were divided into independent clusters respectively when equaled 4, 5, or 6. XIA and BIA chicken, XIA and LUY chicken, TIB and CHA chicken still clustered together when equaled 6, 7, and 8, respectively. These clustering results were consistent with the breeding directions of the nine chicken populations. The Structure program also identified migrants or admixed individuals. The admixed individuals were distributed in all the nine chicken populations, while migrants were only distributed in TIB, XIA and LUY populations. These results indicated that the clustering analysis using the Structure program might provide an accurate representation of the genetic relationship among the breeds.

  15. Property-porosity relationships for polymer-impregnated superconducting ceramic composite

    International Nuclear Information System (INIS)

    A thermoplastic polymer, poly(methyl methacrylate) (PMMA), was used to improve the flexural properties of the high-temperature superconducting ceramic (YBa2Cu3O7-δ). Ceramic specimens with different porosities were prepared by dry compacting 12.5-mm-diameter disk specimens at various uniaxial pressures. Density-pressure relationships have been developed for before- and after-sintering conditions. The PMMA polymer was impregnated into the porous ceramic at room temperature. The mechanical properties were evaluated by concentrically loading simply supported disk specimens. The load-displacement responses were analyzed using the finite-element method. Impregnation of PMMA polymer at room temperature increased the flexural strength and modulus of the superconducting ceramic without affecting its electrical properties. The flexural properties depended on the porosity of the ceramics, and, hence, linear and nonlinear property-porosity relationships have been used to characterize the behavior of superconducting ceramic with an without the polymer

  16. Relationships among the physical properties of biodiesel and engine fuel system design requirement

    Directory of Open Access Journals (Sweden)

    G.Lakshmi Narayana Rao, A.S. Ramadhas, N. Nallusamy, P.Sakthivel

    2010-09-01

    Full Text Available Biodiesel, an alternative fuel can be used in diesel engines as neat or blended with diesel. The physio-chemical properties of fuel are important in design of fuel system for compression ignition engines run on diesel, biodiesel or biodiesel blends. Biodiesel (B100 standards specify the limit values of these properties for blending with diesel. However, there are variations in the properties of biodiesel. The properties of biodiesel vary depending on the feedstock, vegetable oil processing, production methods and degree of purification. The objective of this study is to estimate the mathematical relationships between viscosity, density, heating values and flash point among various biodiesel samples. There is a high regression between various properties of biodiesel and the relationships between them are observed to be considerably regular.

  17. Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels Développement d’un outil d’aide à la formulation des carburants alternatifs utilisant des méthodes QSPR (Quantitative Structure Property Relationship: application aux carburéacteurs

    Directory of Open Access Journals (Sweden)

    Saldana D.A.

    2013-06-01

    Full Text Available Alternative fuels are a promising solution for road transport but also for aircraft. In the aviation field, a huge amount of work has been done in the past years with the approval to use up to 50 % by volume of SPK (Synthetic Paraffinic Kerosene in blends with conventional fossil Jet A-1. SPK are Fischer-Tropsch (FT fuels but also Hydroprocessed Esters and Fatty Acids (HEFA. However, these alternative fuels can have different chemical properties depending on the process used for their production. These properties include normal to iso paraffin ratio, carbon chain length and level of branching. R&D studies of alternative fuels are based on the evaluation of products coming from identified production processes. However, it appears that a better way of studying them could be firstly to determine the best chemical composition regarding aviation problems and secondly to find the best process and finishing process in order to obtain such a product. The objective of this work is to design a tool that aims to guide the future formulation of alternative fuels for aviation through the prediction of targeted physical properties. Thus, it is proposed to apply a methodology that identifies relationships between the structure and properties of a molecule (QSPR for Quantitative Structure Property Relationship, with the aim of establishing predictive models. These models will be built for hydrocarbons (normal and iso paraffins, naphthenes, aromatics, etc. and oxygenated compounds (esters and alcohols. For aviation, oxygenated compounds are not considered as a drop-in fuel. It could be seen as a disruptive solution in a long term view. There are concerns with oxygenates in aviation that are covered in this paper such as the flash point but others such as the energetic content, the water affinity that are not taken into account in this paper. The properties currently studied are flash point, cetane number, density and viscosity. The data sets will contain data from the literature, from experimental measurements and from molecular simulations for complex molecules. The interest of such models in the selection of molecules can be shown for example by the trade-off between cold flow properties and density of paraffinic compounds. If the carbon chain length is too high, the cold flow properties are compromised. One solution can be to increase branching or incorporate fuel base with good cold flow properties such as naphthenic or aromatic compounds. However, this leads to a decrease in density below the jet fuel specification. Again, using naphthenic of alkyl-aromatic compounds produced from biomass can help. Le développement des carburants alternatifs est en plein essor, notamment dans le domaine aéronautique. Cela se concrétise par la possibilité d’incorporer jusqu’à 50 % de carburants de synthèse de type Fischer- Tropsch (FT ou hydroprocessed esters and fatty acids (HEFA dans du carburéacteur. De même, ces carburants paraffiniques se développent pour le transport terrestre en parallèle des biocarburants à base d’esters ou d’alcool actuellement disponibles. La formulation de ces carburants alternatifs est actuellement basée sur une sélection des produits via des critères physiques. L’atteinte de ces critères se fait souvent par des formulations empiriques et ce type de fonctionnement ne s’avère pas très efficace et montre ses limites. En effet, les carburants alternatifs présentent des propriétés chimiques qui peuvent être différentes en fonction du procédé (répartition n-paraffines/iso-paraffines, longueur de chaîne, ramification, etc. et donc modulable. Ainsi, une nouvelle voie pourrait être envisagée visant à déterminer par le calcul, la molécule (ou le mélange de molécules la plus à même de répondre au cahier des charges du carburant, puis à étudier ou à optimiser les voies de synthèse permettant d’accéder à ces produits. Le travail présenté a pour objectif le développement et l’application de méthodes QSPR (Quantitative Structure Property Relationship permettant de relier la structure aux propriétés d’une molécule. Les produits étudiés sont les hydrocarbures (normal et iso-paraffines, naphtènes, aromatiques, etc. et les oxygénés du type alcools et esters. Les propriétés ciblées sont celles figurant dans les spécifications carburants telles que le point d’éclair, l’indice de cétane, la masse volumique et la viscosité. Les modèles prédictifs des propriétés des corps purs ont été établis à partir de données expérimentales de référence provenant en grande partie de la littérature. L’utilité de tels modèles dans la sélection de composés d’intérêt peut être montrée par exemple pour trouver le meilleur compromis pour satisfaire les critères de tenue à froid et de masse volumique des paraffines. Ainsi, si la chaîne carbonée est trop longue alors le critère de tenue à froid risque de ne pas être satisfait. Il est alors nécessaire de favoriser la ramification ou d’ajouter des bases ayant une bonne tenue à froid comme certains naphtènes ou monoaromatiques alkylés. Cependant, cela entraîne bien souvent une masse volumique trop basse par rapport à la spécification. Là encore l’ajout de naphtènes ou de monoaromatiques alkylés issus de la biomasse peut être intéressant.

  18. Structure-rheology relationship in a sheared lamellar fluid

    Science.gov (United States)

    Jaju, S. J.; Kumaran, V.

    2016-03-01

    The structure-rheology relationship in the shear alignment of a lamellar fluid is studied using a mesoscale model which provides access to the lamellar configurations and the rheology. Based on the equations and free energy functional, the complete set of dimensionless groups that characterize the system are the Reynolds number (ρ γ ˙L2/μ ) , the Schmidt number (μ /ρ D ) , the Ericksen number (μ γ ˙/B ) , the interface sharpness parameter r , the ratio of the viscosities of the hydrophilic and hydrophobic parts μr, and the ratio of the system size and layer spacing (L /λ ) . Here, ρ and μ are the fluid density and average viscosity, γ ˙ is the applied strain rate, D is the coefficient of diffusion, B is the compression modulus, μr is the maximum difference in the viscosity of the hydrophilic and hydrophobic parts divided by the average viscosity, and L is the system size in the cross-stream direction. The lattice Boltzmann method is used to solve the concentration and momentum equations for a two dimensional system of moderate size (L /λ =32 ) and for a low Reynolds number, and the other parameters are systematically varied to examine the qualitative features of the structure and viscosity evolution in different regimes. At low Schmidt numbers where mass diffusion is faster than momentum diffusion, there is fast local formation of randomly aligned domains with "grain boundaries," which are rotated by the shear flow to align along the extensional axis as time increases. This configuration offers a high resistance to flow, and the layers do not align in the flow direction even after 1000 strain units, resulting in a viscosity higher than that for an aligned lamellar phase. At high Schmidt numbers where momentum diffusion is fast, the shear flow disrupts layers before they are fully formed by diffusion, and alignment takes place by the breakage and reformation of layers by shear, resulting in defects (edge dislocations) embedded in a background of nearly aligned layers. At high Ericksen number where the viscous forces are large compared to the restoring forces due to layer compression and bending, shear tends to homogenize the concentration field, and the viscosity decreases significantly. At very high Ericksen number, shear even disrupts the layering of the lamellar phase. At low Ericksen number, shear results in the formation of well aligned layers with edge dislocations. However, these edge dislocations take a long time to anneal; the relatively small misalignment due to the defects results in a large increase in viscosity due to high layer stiffness and due to shear localization, because the layers between defects get pinned and move as a plug with no shear. An increase in the viscosity contrast between the hydrophilic and hydrophobic parts does not alter the structural characteristics during alignment. However, there is a significant increase in the viscosity, due to pinning of the layers between defects, which results in a plug flow between defects and a localization of the shear to a part of the domain.

  19. The Influence of Personal Characteristics and Relationship Properties on Marital Support

    OpenAIRE

    Lesley L Verhofstadt; Ann Buysse; Inge Devoldre; Kim De Corte

    2007-01-01

    Self-report data from 200 married couples were used to examine personal characteristics (i.e., extraversion, neuroticism, attachment-related anxiety and avoidance) and relationship properties (i.e., intimacy, commitment, marital conflict, and marital satisfaction) as determinants of supportive behaviours and perceptions of support availability within marital relationships. The data revealed that both personal and relational variables had important value in the prediction of support perception...

  20. Electronic structure and the properties of solids the physics of the chemical bond

    CERN Document Server

    Harrison, Walter A

    1980-01-01

    "Should be widely read by practicing physicists, chemists and materials scientists." - Philosophical Magazine In this comprehensive and innovative text, Professor Harrison (Stanford University) offers a basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals, and their compounds. The book illuminates the relationships of the electronic structures of these materials and shows how to calculate dielectric, conducting, and bonding properties for each.

  1. Structural Analysis of Laplacian Spectral Properties of Large-Scale Networks

    OpenAIRE

    Preciado, Victor M.; Jadbabaie, Ali; Verghese, George C.

    2011-01-01

    Using methods from algebraic graph theory and convex optimization, we study the relationship between local structural features of a network and spectral properties of its Laplacian matrix. In particular, we derive expressions for the so-called spectral moments of the Laplacian matrix of a network in terms of a collection of local structural measurements. Furthermore, we propose a series of semidefinite programs to compute bounds on the spectral radius and the spectral gap of the Laplacian mat...

  2. Effect of Backbone Structure on Membrane Properties for Poly(arylene ether) Random and Multiblock Copolymers

    OpenAIRE

    Rowlett, Jarrett Robert

    2014-01-01

    Poly(arylene ether)s are a well-established class of thermoplastics that are known for their mechanical toughness, thermal stability, and fabrication into membranes. These materials can undergo a myriad of modifications including backbone structure variability, sulfonation, and crosslinking. In this dissertation, structure-property relationships are considered for poly(arylene ether)s with regard to membrane applications for proton exchange and gas separation membranes. All of the proton...

  3. Refinement of the Fe4Al13 structure and its relationship to the quasihomological homeotypical structures

    International Nuclear Information System (INIS)

    The crystal structure of Fe4Al13 was refined using single crystal diffractometer data: pearson symbol mC102, space group C2/m; a=15.492(2) A, b=8.078(2) A, c=12.471(1) A, β=107.69(1) ; RF=0.053, RF(w)=0.044 for 1127 reflections and 137 refined parameters. The coordination numbers of atoms are 9, 10, 11 for iron and 10, 12, 13, 14 for aluminium. The shortest interatomic distances are: Fe-Fe - 2.902 A, Fe-Al - 2.374 A, Al-Al - 2.533 A. A preferred occupation of pentagonal prismatic coordinated positions by aluminium was found. The structural relationship between the Fe4Al13 structure and chemically homologous and homeotypical structures of aluminium and gallium containing systems with the 3d transition metals is discussed. The greatest similarity was found concerning the coordination polyhedra, especially that of transition metal atoms. The main common feature of these homeotypical structures is the presence of pentagonal ''channels'', which is strongly dependent on the chemical composition. With increasing atomic number of the 3d transition metal, the stability range of these structures shifts to the transition metal-rich concentration. It is concluded that there is a connection between the occurrence of aluminium and gallium-containing decagonal and icosahedral phases and the existence of the infinite one-dimensional pentagonal channels in the intermetallic compounds showing a similar chemical composition. (orig.)

  4. The relationship between structure and uranium metallogenesis in Baishun orefield

    International Nuclear Information System (INIS)

    Besides ore-forming matter sources, the formation of deposits and ores must have geological tectonic conditions. Geological tectonic conditions effect the formation of uranium deposit, distribution and occurrences. It can be said that no uranium deposit can form without tectonic conditions. The formation of uranium deposit in Baishun orefield has close relationship with tectonic conditions. The relationship is reflected in the control of tectonic characters, orders, the combination of orefield and tectonics and the combination of deposits and tectonics. (authors)

  5. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

    International Nuclear Information System (INIS)

    In this work, Quantitative Structure-Activity Relationship (QSAR) modelling was used as a tool for predicting the carcinogenic potency of a set of 39 nitroso-compounds, which have been bioassayed in male rats by using the oral route of administration. The optimum QSAR model provided evidence of good fit and performance of predicitivity from training set. It was able to account for about 84% of the variance in the experimental activity and exhibited high values of the determination coefficients of cross validations, leave one out and bootstrapping (q2LOO = 78.53 and q2Boot = 74.97). Such a model was based on spectral moments weighted with Gasteiger-Marsilli atomic charges, polarizability and hydrophobicity, as well as with Abraham indexes, specifically the summation solute hydrogen bond basicity and the combined dipolarity/polarizability. This is the first study to have explored the possibility of combining Abraham solute descriptors with spectral moments. A reasonable interpretation of these molecular descriptors from a toxicological point of view was achieved by means of taking into account bond contributions. The set of relationships so derived revealed the importance of the length of the alkyl chains for determining carcinogenic potential of the chemicals analysed, and were able to explain the difference between mono-substituted and di-substituted nitrosoureas as well as to discriminate between isomeric structures with hydroxyl-alkyl and alkyl substituents in different positions. Moreover, they allowed the recognition of structural alerts in classical structures of two potent nitrosamines, consistent with their biotransformation. These results indicate that this new approach has the potential for improving carcinogenicity predictions based on the identification of structural alerts

  6. A data mining approach to finding relationships between reservoir properties and oil production for CHOPS

    Science.gov (United States)

    Cai, Yongxiang; Wang, Xin; Hu, Kezhen; Dong, Mingzhe

    2014-12-01

    Cold heavy oil production with sand (CHOPS) is a primary oil extraction process for heavy crude oil and reservoir properties are key factors that contribute to the effectiveness of CHOPS. However, identification of the key reservoir properties and quantification of the relationships between the reservoir properties and the oil production are still challenging tasks. In this paper, we propose the use of a data mining approach for finding quantitative relationships between various reservoir properties and oil production for CHOPS. The approach includes four steps: firstly, a set of reservoir properties are identified to describe reservoir characteristics through a petrophysical analysis. In addition to common parameters, such as porosity and permeability, two new parameters - a fluid mobility factor and the maximum inscribed rectangular of net pay (MIRNP) - are proposed. Secondly, three new parameters to describe the production performance of wells are proposed: the peak value, effective life cycle and effective yield. Next, the fuzzy ranking method is used to rank the importance of the identified reservoir properties in terms of oil production. Finally, association rule mining is used to obtain quantitative relationships between reservoir property variables and the production performance of wells. The proposed methods have been applied for 118 wells in the Sparky Formation of the Lloydminster heavy oil field in Alberta. The result shows that the production performance of wells in the area could be described and predicted by using the found quantitative relations.

  7. The Relationship among Ownership Structure, Managers’ Factors and Firm Technical Innovation: a Case Study

    OpenAIRE

    Xia, Dong

    2005-01-01

    The empirical research on the relationship between firm ownership structure and technical innovation, is the weak tache in existing research. Based on existing research result, this article empirically studies the impact of managers on relationship between ownership structure and technical innovation by analyzing large sample database. And it proves that firm manager is the important link between firm ownership structure and technical innovation.
    Key words: ownership structure, at...

  8. Electronic Structure of some A3 Adenosine-Receptor Antagonist——A Structure Activity Relationship

    OpenAIRE

    Shibl, M. F.; Moteaa El-Deftar; Rifaat Hilal

    2011-01-01

    DFT quantum chemical computations have been carried out at the B3LYP/6-31G (d) level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on the polarization of the studied series of compounds are analyzed and discussed. Some structural featu...

  9. Graph theory in structure-property correlations

    Science.gov (United States)

    Vinogradova, M. G.; Fedina, Yu. A.; Papulov, Yu. G.

    2016-02-01

    The possibilities of the theoretical graph approach to the construction and interpretation of additive schemes for calculation and prediction are discussed. Working formulas are derived for calculating the thermodynamic properties of alkanes and their substitutes. The obtained algorithms are used to calculate thermodynamic properties of chloroalkanes that correspond to experimental values.

  10. Structure and properties of Co-doped ZnO films prepared by thermal oxidization under a high magnetic field

    OpenAIRE

    Li, Guojian; Wang, Huimin; WANG, QIANG; Zhao, Yue; Wang, Zhen; Du, Jiaojiao; Ma, Yonghui

    2015-01-01

    The effect of a high magnetic field applied during oxidation on the structure, optical transmittance, resistivity, and magnetism of cobalt (Co)-doped zinc oxide (ZnO) thin films prepared by oxidizing evaporated Zn/Co bilayer thin films in open air was studied. The relationship between the structure and properties of films oxidized with and without an applied magnetic field was analyzed. The results show that the high magnetic field obviously changed the structure and properties of the Co-dope...

  11. Flame Radiation, Structure, and Scalar Properties in Microgravity Laminar Fires

    Science.gov (United States)

    Feikema, Douglas; Lim, Jongmook; Sivathanu, Yudaya

    2007-01-01

    Results from microgravity combustion experiments conducted in the Zero Gravity Research Facility (ZGF) 5.18 second drop facility are reported. The results quantify flame radiation, structure, and scalar properties during the early phase of a microgravity fire. Emission mid-infrared spectroscopy measurements have been completed to quantitatively determine the flame temperature, water and carbon dioxide vapor concentrations, radiative emissive power, and soot concentrations in microgravity laminar methane/air, ethylene/nitrogen/air and ethylene/air jet flames. The measured peak mole fractions for water vapor and carbon dioxide are found to be in agreement with state relationship predictions for hydrocarbon/air combustion. The ethylene/air laminar flame conditions are similar to previously reported results including those from the flight project, Laminar Soot Processes (LSP). Soot concentrations and gas temperatures are in reasonable agreement with similar results available in the literature. However, soot concentrations and flame structure dramatically change in long-duration microgravity laminar diffusion flames as demonstrated in this report.

  12. Quantitative structure-chromatographic retention relationship for polycyclic aromatic sulfur heterocycles.

    Science.gov (United States)

    Xu, Hui-Ying; Zou, Jian-Wei; Jiang, Yong-Jun; Hu, Gui-Xiang; Yu, Qing-Sen

    2008-07-11

    Polycyclic aromatic sulfur heterocycles (PASHs) are of concern in petroleum geochemistry and environmental chemistry. In the present study, geometrical optimization and electrostatic potential calculations have been performed for 114 PASHs reported previously at the HF/6-31G* level of theory. A group of 25 statistically based parameters have been extracted. Linear relationships between gas-chromatographic retention index (RI) and the structural descriptors have been established by stepwise linear regression analysis. The result shows that two quantities derived from positive electrostatic potential on molecular surface, V(s)(+) (the average value of the positive electrostatic potentials on molecular surface) and sigma(+)(2) (a measure of dispersion tendency of positive electrostatic potential), together with V(mc) (the molecular volume) and E(HOMO) (the energy of the highest occupied molecular orbital) can be well used to express the quantitative structure-retention relationship (QSRR) of PASHs. Predictive capability of the model has been demonstrated by leave-one-out cross-validation with the cross-validated correlation coefficient (R(CV)) of 0.992. Furthermore, when splitting the 114 PASH samples into calibration and test sets in the ratio of 2:1, a similar treatment yields an equation of almost equal statistical quality and very similar regression coefficients, validating the robustness of our model. Predictions for six PASHs from other source have also been made. The QSRR model established may provide a new powerful method for predicting chromatographic properties of aromatic organosulfur compounds. PMID:18534609

  13. Density Functional Theory and Electrochemical Studies: Structure-Efficiency Relationship on Corrosion Inhibition.

    Science.gov (United States)

    Camacho-Mendoza, Rosa L; Gutiérrez-Moreno, Evelin; Guzmán-Percástegui, Edmundo; Aquino-Torres, Eliazar; Cruz-Borbolla, Julián; Rodríguez-Ávila, José A; Alvarado-Rodríguez, José G; Olvera-Neria, Oscar; Thangarasu, Pandiyan; Medina-Franco, José L

    2015-11-23

    The relationship between structure and corrosion inhibition of a series of 30 imidazol, benzimidazol, and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311++G**. A quantitative structure-property relationship model was obtained by examination of these descriptors using a genetic functional approximation method based on a multiple linear regression analysis. Our results indicate that the efficiency of corrosion inhibitors is strongly associated with aromaticity, electron donor ability, and molecular volume descriptors. In order to calibrate and validate the proposed model, we performed electrochemical impedance spectroscopy (EIS) studies on imidazole, 2-methylimidazole, benzimidazole, 2-chloromethylbenzimidazole, pyridine, and 2-aminopyridine compounds. The experimental values for efficiency of corrosion inhibition are in good agreement with the estimated values obtained by our model, thus confirming that our approach represents a promising and suitable tool to predict the inhibition of corrosion attributes of nitrogen containing heterocyclic compounds. The adsorption behavior of imidazole or benzimidazole heterocyclic molecules on the Fe(110) surface was also studied to elucidate the inhibition mechanism; the aromaticity played an important role in the adsorbate-surface complex. PMID:26505207

  14. Relationship between hydraulic properties and plant coverage of the closed-landfill soils in Piacenza (Po Valley, Italy)

    Science.gov (United States)

    Cassinari, C.; Manfredi, P.; Giupponi, L.; Trevisan, M.; Piccini, C.

    2015-07-01

    In this paper the results of a study of soil hydraulic properties and plant coverage of a landfill located in Piacenza (Po Valley, Italy) are presented, together with the attempt to relate the hydraulic properties in relation with plant coverage. The measured soil water retention curve was first compared with the output of pedotransfer functions taken from the literature and then compared with the output of the same pedotransfer functions applied to a reference soil. The landfill plant coverage was also studied. The relationship between soil hydraulic properties and plant coverage showed that the landfill soils have a low water content available for plants. The soils' low water content, together with a lack of depth and a compacted structure, justifies the presence of a nitrophilous, disturbed-soil vegetation type, dominated by ephemeral annual species (therophytes).

  15. Structures and physicochemical properties of molecular aggregates of lipids

    International Nuclear Information System (INIS)

    Structures and physicochemical properties of lipids such as fatty acids, alcohols, acylglycerols and steroids in their two- or three-dimensional states were studied through the measurements of surface pressure (π), surface-molecular area (A), vapor-pressure osmosis, radioactivity (R), self-diffusion coefficient (D), density, viscosity, near-infrared spectroscopy (NIR), 13C-NMR spin-lattice relaxation time (T1), ESR, SEM, DSC, X-ray diffraction and small-angle neutron scattering (SANS). Following results are obtained: (1) π-A and R-A relationships indicate that the explanation, being widely believed, of the reaction occurred in the oleic acid or the trioleylglycerol monolayer on the aqueous KMnO4 solution is incorrect. (2) By using the LB film of 3H-labelled fatty acid, the upper limit of the neutrino mass was determined. In addition, by using the LB film of 14C-labelled fatty acid, a new type of crystal-transformation process was found, in which fatty-acid crystal transforms from its unstable state to its stable one by the transfer of the fatty acid molecules through the vapor phase. (3) Fatty acids always exist as their dimers in their liquid state and mostly in non-polar solvents; the dimers are the units of the molecular movements in the molten liquid and in solvents. T1 results clearly showed the internal molecular movements of the dimers. In addition, D and SANS results indicated that two different kinds of fatty acids in their binary mixture make only each homodimers. (4) Furthermore, the study on the liquid structure of fatty acids such as cis-6-, cis-9-, cis-11-, trans-9-octadecenoic acids and stearic acid indicated that these fatty-acid dimers construct the clusters resemble to the smectic-liquid crystal in the liquid state. The clusters determine the physicochemical properties of the liquid of the fatty acid. (author)

  16. Influence of surface and subsurface tillage on soil physical properties and soil/plant relationships of planted loblolly pine

    Energy Technology Data Exchange (ETDEWEB)

    D. L. Kelting; H. L. Allen

    2000-05-01

    Soil tillage can improve tree survival and growth by reducing competing vegetation, increasing nutrient availability, improving planting quality, and improving soil physical properties. The authors conducted a tillage study with competition control and nutrient amendments to isolate the physical effects of tillage on tree growth. The objectives of this study were to understand: (1) how tillage affects soil physical properties; (2) the relationships between these properties and root growth; (3) linkages between root growth response and aboveground growth; and (4) tillage effects on aboveground growth. Four replicates of a 2x2 factorial combination of surface (disking) and subsurface (subsoiling) were installed on a well-drained, clay-textured subsoil, soil located on the Piedmont of North Carolina. Disking improved soil physical properties (reduced bulk density and increased aeration porosity) in the surface 20-cm of soil. Subsoiling improved soil physical properties at all depths in the planting row, with improvements still noted at 60-cm from the planting row in the surface 10-cm of soil. Rooting patterns followed the changes in soil physical properties. Despite improvements in soil physical properties and changes in rooting patterns, aboveground tree growth was not affected by tillage. The results of this study point to the need for better diagnostics for identifying sites were tillage is appropriate in situations where fertilization and vegetation control are planned. Potential factors to consider are presence and abundance of old root channels, soil shrink/swell capacity, soil structure, presence and depth to root restricting layers, and historical precipitation records.

  17. Structure-Activity Relationships of Novel Tryptamine-Based Inhibitors of Bacterial Transglycosylase.

    Science.gov (United States)

    Sosič, Izidor; Anderluh, Marko; Sova, Matej; Gobec, Martina; Mlinarič Raščan, Irena; Derouaux, Adeline; Amoroso, Ana; Terrak, Mohammed; Breukink, Eefjan; Gobec, Stanislav

    2015-12-24

    Penicillin-binding proteins represent well-established, validated, and still very promising targets for the design and development of new antibacterial agents. The transglycosylase domain of penicillin-binding proteins is especially important, as it catalyzes polymerization of glycan chains, using the peptidoglycan precursor lipid II as a substrate. On the basis of the previous discovery of a noncovalent small-molecule inhibitor of transglycosylase activity, we systematically explored the structure-activity relationships of these tryptamine-based inhibitors. The main aim was to reduce the nonspecific cytotoxic properties of the initial hit compound and concurrently to retain the mode of its inhibition. A focused library of tryptamine-based compounds was synthesized, characterized, and evaluated biochemically. The results presented here show the successful reduction of the nonspecific cytotoxicity, and the retention of the inhibition of transglycosylase enzymatic activity, as well as the ability of these compounds to bind to lipid II and to have antibacterial actions. PMID:26588190

  18. Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography.

    Science.gov (United States)

    Santoro, Adriana Leandra; Carrilho, Emanuel; Lanças, Fernando Mauro; Montanari, Carlos Alberto

    2016-06-10

    The pharmacokinetic properties of flavonoids with differing degrees of lipophilicity were investigated using immobilized artificial membranes (IAMs) as the stationary phase in high performance liquid chromatography (HPLC). For each flavonoid compound, we investigated whether the type of column used affected the correlation between the retention factors and the calculated octanol/water partition (log Poct). Three-dimensional (3D) molecular descriptors were calculated from the molecular structure of each compound using i) VolSurf software, ii) the GRID method (computational procedure for determining energetically favorable binding sites in molecules of known structure using a probe for calculating the 3D molecular interaction fields, between the probe and the molecule), and iii) the relationship between partition and molecular structure, analyzed in terms of physicochemical descriptors. The VolSurf built-in Caco-2 model was used to estimate compound permeability. The extent to which the datasets obtained from different columns differ both from each other and from both the calculated log Poct and the predicted permeability in Caco-2 cells was examined by principal component analysis (PCA). The immobilized membrane partition coefficients (kIAM) were analyzed using molecular descriptors in partial least square regression (PLS) and a quantitative structure-retention relationship was generated for the chromatographic retention in the cholesterol column. The cholesterol column provided the best correlation with the permeability predicted by the Caco-2 cell model and a good fit model with great prediction power was obtained for its retention data (R(2)=0.96 and Q(2)=0.85 with four latent variables). PMID:26916828

  19. Foundations of compositional models: structural properties

    Czech Academy of Sciences Publication Activity Database

    Jiroušek, Radim; Kratochvíl, Václav

    2015-01-01

    Roč. 44, č. 1 (2015), s. 2-25. ISSN 0308-1079 R&D Projects: GA ČR GA13-20012S Grant ostatní: GA ČR(CZ) GAP403/12/2175 Institutional support: RVO:67985556 Keywords : multidimensional distribution * conditional independence * composition * semigraphoid properties * running intersection property Subject RIV: BA - General Mathematics Impact factor: 1.637, year: 2014 http://library.utia.cas.cz/separaty/2015/MTR/jirousek-0442412.pdf

  20. Structural characterization and pharmaceutical properties of porphyran

    OpenAIRE

    Saurabh Bhatia; Kiran Sharma; Tanmoy Bera

    2015-01-01

    Marine polysaccharides remain an untapped reservoir for development of novel biomaterials. Algae derived sulfated polysaccharides (SPs) have their interesting pharmaceutical and biological properties. Degree and pattern of sulfation of such biopolymers favors their binding property with tissues when compared with non-SPs. Due to the gel formation potential, hydrocolloids such as agar, carrageenan, fucoidan, and alginate are extensively studied food and nonfood applications. Degree of sulfatio...

  1. Formation, structures and properties of whey protein aggregates

    OpenAIRE

    Famelart, Marie-Hélène; Croguennec, Thomas; Guyomarc'H, Fanny; Bouhallab, Said

    2015-01-01

    The native whey proteins have been intensively used in a multitude of food applications due to their high nutritional, biological, and versatile techno-functional properties. The range of applications of whey proteins has further been extended in the last decades by the use of whey protein aggregates offering new techno-functional properties. These properties are directly dependent on the structure of whey protein aggregates, i.e., their size, shape, density, internal structure and surface pr...

  2. Electronic structure and properties of rare earth and actinide intermetallics

    International Nuclear Information System (INIS)

    There are 188 contributions, experimental and theoretical, a few on rare earth and actinide elements but mostly on rare earth and actinide intermetallic compounds and alloys. The properties dealt with include 1) crystal structure, 2) magnetic properties and magnetic structure, 3) magnetic phase transformations and valence fluctuations, 4) electrical properties and superconductivity and their temperature, pressure and magnetic field dependence. A few papers deal with crystal growth and novel measuring methods. (G.Q.)

  3. Relationship structure-antioxidant activity of hindered phenolic compounds

    Directory of Open Access Journals (Sweden)

    Weng, X. C.

    2014-12-01

    Full Text Available The relationship between the structure and the antioxidant activity of 21 hindered phenolic compounds was investigated by Rancimat and DPPH tests. 3-tert-butyl-5-methylbenzene-1,2-diol is the strongest antioxidant in the Rancimat test but not in the DPPH test because its two hydroxyl groups have very strong steric synergy. 2,6-Ditert-butyl-4-hydroxy-methylphenol exhibits a strong antioxidant activity as 2,6-ditertbutyl- 4-methoxyphenol does in lard. 2,6-Ditert-butyl-4- hydroxy-methylphenol also exhibits stronger activity than 2-tert-butyl-4- methoxyphenol. The methylene of 2,6-ditert-butyl-4-hydroxy-methylphenol can provide a hydrogen atom to active free radicals like a phenolic hydroxyl group does because it is greatly activated by both the aromatic ring and hydroxyl group. Five factors affect the antioxidant activities of the phenolic compounds: how stable the phenolic compound free radicals are after providing hydrogen atoms; how many hy drogen atoms each of the phenolic compounds can provide; how fast the phenolic compounds provide hydrogen atoms; how easily the phenolic compound free radicals can combine with more active free radicals, and whether or not a new antioxidant can form after the phenolic compound provides hydrogen atoms.La relacin entre estructura y la actividad antioxidante de 21 compuestos fenlicos con impedimentos estricos fue investigado mediante ensayos con Rancimat y DPPH. El 3-terc-butil-5-metilbenceno-1,2-diol es el antioxidante ms potente en los ensayos mediante Rancimat pero no mediante ensayos con DPPH, porque sus dos grupos hidroxilo tienen una fuerte sinergia estrica. El 2,6-Di-terc-butil-4-hidroxi-metil-fenol mostr una actividad antioxidante tan fuerte como el 2,6-di-ter-butil-4-metoxifenol en ensayos con manteca de cerdo. El 2,6-di-terc-butil-4-hidroxi-metilfenol tambin mostr una actividad ms fuerte que el 2-terc-butil-4-metoxifenol. El grupo metileno del 2,6-di-ter-butil-4-hidroxi-metilfenol puede suministrar tomos de hidrgeno y activar radicales libres como lo hace un grupo hidroxilo fenlico porque se activa en gran medida tanto por anillo aromtico como por el grupo hidroxilo. Cinco factores afectan a la actividad antioxidante de los compuestos fenlicos: cmo de estable son los radicales libres de los compuestos fenlicos despus de suministrar tomos de hidrgeno; cuntos tomos de hidrgeno pueden proporcionar cada uno de los compuestos fenlicos; la rapidez con la que los compuestos fenlicos donen tomos de hidrgeno; la facilidad con la que los radicales libres de los compuestos fenlicos pueden combinarse con los radicales libres ms activos, y si es o no un nuevo antioxidante el que se puede formar despus de que el compuesto fenlico done los tomos de hidrgeno.

  4. Psychometric properties of the network relationship inventory-social provision version in Chinese youth.

    Science.gov (United States)

    Wang, Jennifer M

    2014-12-01

    Given the lack of psychometric research on friendship measures in non-Western countries, this study examined the psychometric properties of the Chinese version of the network relationship inventory-social provision version (NRI-SPV-C) in a sample of 200 young adolescents living in China (91 boys; M age = 13.21 years). Results from confirmatory factor analysis demonstrated that a hierarchical structure model with two second-order factors (Social Support, Negative Interactions) and nine first-order factors (Companionship, Intimacy, Instrumental Aid, Nurturance, Affection, Admiration, Reliable Alliance, Conflict, and Antagonism) was the best-fitting model. High internal consistency and high construct reliability were found for all factors. Girls reported higher levels of Social Support compared with boys, though no gender differences emerged for Negative Interactions. Social Support was positively associated with youth's friendship satisfaction (Satisfaction), whereas Negative Interactions was negatively associated with Satisfaction. Findings suggest the NRI-SPV-C may be a fruitful measure for assessing youth's friendship quality in China. PMID:24481946

  5. Fundamental Structure-Activity Relationships of Titanium Dioxide-Based Photocatalysts

    Science.gov (United States)

    Roberts, Charles A.

    Heterogeneous photocatalysis has been identified as a means of using renewable solar energy to produce the sustainable, non-carbon fuel H 2 and a variety of useful chemical intermediates. Currently, however, heterogeneous photocatalytic reactions are too inefficient to be industrially relevant and a deeper understanding of the effect of fundamental photocatalytic material properties on photoactivity is needed to further enhance the yields of desired products. In the general field of heterogeneous catalysis, structure-activity relationships aid in the rational design of improved catalysts and this ideology was applied to photocatalytic reactions over TiO2 based photocatalysts and model supported TiO2/SiO2 catalysts in this study. The model supported TiO2/SiO2 catalysts contain well-defined TiOx nanodomain structures that vary in domain size and electronic structure and greatly facilitate the determination of structure-photoactivity relationships. These catalysts were used in reactor studies during photocatalytic water splitting and cyclohexane photo-oxidation, and were monitored for production of H2 and cyclohexanone, respectively. It was found that for both reactions the trend in photoactivity for the TiOx nanodomains proceeded as: pure TiO2 (anatase) (24 nm) > TiO2 (anatase) nanoparticles (4--11 nm) > polymeric surface TiO5 (˜1 nm) > surface isolated TiO4 (˜0.4 nm). Photoluminescence (PL) spectroscopy was employed to yield insight into how exciton generation and recombination are related to TiOx domain size and, thus, to the photoactivity of the examined reactions. Transient PL decay studies determined that the larger bulk structure found in TiO 2 (anatase) nanoparticles (NPs) acts as a reservoir for excitons exhibiting slow recombination kinetics, which have an increased opportunity to participate in photochemistry at the surface active sites. The reactions were also studied using in situ attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FTIR) to observe the formation of adsorbed intermediates and products. For cyclohexane photo-oxidation, cyclohexanone intermediates and products were identified and the high photoactivity of the unsupported TiO2 (anatase) NPs was attributed to improved product desorption characteristics. The identification of intermediates during water splitting is made difficult by the extremely high absorption of infrared wavelengths by H2O. ATR-FTIR and Raman spectroscopy measurements were performed during photocatalytic splitting of water in an attempt to confirm the surface reaction intermediates currently identified in the literature and evidence for both superoxide (O2-) and peroxide (O2 2-) adsorbed species were found by ATR-FTIR, but no surface Ti-OOH was detected by Raman. Finally, alternate Ti-containing structures, titanate and TiO2 (anatase) nanotubes, were characterized with Raman spectroscopy and screened for their photocatalytic activity. Depending on the photo-reaction (4-chlorophenol decomposition or water splitting), thermal treatment to form the anatase phase in the nanotubular structure is a benefit to photoactivity due to the increased crystallinity. For water splitting, however, the structure-activity relationship found for supported TiO 2/SiO2 holds, and the presence of a larger bulk structure yields the best H2 production photoactivity. The structure-photoactivity relationship in this dissertation exists for two different photo-reactions and is expected to be a beneficial aid to future studies on the rational design of new and novel photocatalysts.

  6. Relationship of fiber properties to vortex yarn quality via partial least squares

    Science.gov (United States)

    The Cotton Quality Research Station (CQRS) of the USDA-ARS, recently completed a comprehensive study of the relationship of cotton fiber properties to the quality of spun yarn. The five year study, began in 2001, utilized commercial variety cotton grown, harvested and ginned in each of three major ...

  7. Processing-microstructure-properties relationships in small-particle plasma-sprayed ceramic coatings

    Science.gov (United States)

    Mawdsley, Jennifer Renee

    The objective of this study was to determine processing-microstructure-properties relationships for small-particle plasma-sprayed (SPPS) ceramic coatings. Plasma-sprayed yttria partially-stabilized zirconia (YSZ) coatings, which are used to protect superalloys from heat and the environment in turbine engines, and plasma-sprayed alumina coatings, which are being investigated as a potential replacement for chrome in corrosion protection applications, were fabricated using SPPS technology and their microstructure and pertinent properties were examined. The properties of plasma-sprayed YSZ and alumina coatings were investigated with designed experiments. The parameters varied include power, spray distance, total plasma gas flow, percent hydrogen in the plasma gas, injector angle, injector offset and carrier gas flow. The variations in thermal diffusivity, thermal conductivity, elastic modulus, and hardness for the YSZ SPPS coatings were found to correlate to the variations in density, which were related to the processing variables. It was found that surface roughness was related to the amount of splashing and debris associated with the single splats. In four-point bending strain tolerance and fatigue tests, the SPPS YSZ coatings showed very little acoustic emission activity, except in the case of tensile fatigue of a coating without network cracks. Small angle X-ray scattering experiments revealed that SPPS YSZ coatings have significantly less submicron intersplat porosity than conventional plasma-sprayed coatings, and that the pore and microcrack scattering area decreases with heat treatment due to the sintering of microcracks and small pores. The SPPS alumina coatings were optimized to produce a coating with excellent corrosion protection capabilities. It was found that the hardest SPPS alumina coatings did not provide the best corrosion protection due to unique porosity defect structures associated with surface bumps in the coatings. The surface bumps were associated with conditions that produced splats that had high amounts of splashing and debris. Significant improvements in properties, such as surface roughness, thermal conductivity, hardness, strain tolerance, fatigue resistance, and corrosion protection, were achieved for both the SPPS YSZ and SPPS alumina coatings compared to conventionally plasmasprayed YSZ and alumina coatings.

  8. Structure and Properties of Polysaccharide Based BioPolymer Gels

    Science.gov (United States)

    Prud'Homme, Robert K.

    2000-03-01

    Nature uses the pyranose ring as the basic building unit for a wideclass of biopolymers. Because of their biological origin these biopolymers naturally find application as food additives, rheology modifiers. These polymers range from being rigid skeletal material, such as cellulose that resist dissolution in water, to water soluble polymers, such as guar or carrageenan. The flexibility of the basic pyranose ring structure to provide materials with such a wide range of properties comes from the specific interactions that can be engineered by nature into the structure. We will present several examples of specific interactions for these systems: hydrogen bonding, hydrophobic interactions, and specific ion interactions. The relationship between molecular interations and rheology will be emphasized. Hydrogen bonding mediated by steric interference is used to control of solubility of starch and the rheology of guar gels. A more interesting example is the hydrogen bonding induced by chemical modification in konjac glucomannan that results in a gel that melts upon cooling. Hydrogen bonding interactions in xanthan lead to gel formation at very low polymer concentrations which is a result of the fine tuning of the polymer persistence length and total contour length. Given the function of xanthan in nature its molecular architecture has been optimized. Hydrophobic interactions in methylcellulose show a reverse temperature dependence arising from solution entropy. Carrageenan gelation upon the addition of specific cations will be addressed to show the interplay of polymer secondary structure on chemical reactivity. And finally the cis-hydroxyls on galactomannans permit crosslinking by a variety of metal ions some of which lead to "living gels" and some of which lead to permanently crosslinked networks.

  9. Structure, reactivity, and biological properties of hidantoines

    International Nuclear Information System (INIS)

    Hydantoin (imidazolidine-2,4-dione) is a 2,4-diketotetrahydroimidazole discovered by Baeyer in 1861. Thiohydantoins and derivatives were prepared, having chemical properties similar to the corresponding carbonyl compounds. Some biological activities (antimicrobial, anticonvulsant, schistosomicidal) are attributed to the chemical reactivity and consequent affinity of hydantoinic rings towards biomacromolecules. Therefore, knowledge about the chemistry of hydantoins has increased enormously. In this review, we present important aspects such as reactivity of hydantoins, acidity of hydantoins, spectroscopy and crystallographic properties, and biological activities of hydantoin and its derivatives. (author)

  10. Structure and properties of atomic nanoclusters

    CERN Document Server

    Alonso, Julio A

    2011-01-01

    Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to the small size of these pieces of matter, the properties of atomic clusters in general are different from those of the corresponding material in the macroscopic bulk phase. This monograph presents the main developments of atomic clusters and the current status of the field. The book treats different types of clusters with very different properties: clusters in which the atoms or molecules are tied by weak van der Waals interactions, metallic clusters, clusters of ionic materials, and network clusters mad

  11. The Influence of Personal Characteristics and Relationship Properties on Marital Support

    Directory of Open Access Journals (Sweden)

    Lesley L Verhofstadt

    2007-10-01

    Full Text Available Self-report data from 200 married couples were used to examine personal characteristics (i.e., extraversion, neuroticism, attachment-related anxiety and avoidance and relationship properties (i.e., intimacy, commitment, marital conflict, and marital satisfaction as determinants of supportive behaviours and perceptions of support availability within marital relationships. The data revealed that both personal and relational variables had important value in the prediction of support perceptions, support seeking, and support provision in marriage. Furthermore, relational predictors were found to explain more variability in spousal support than personal characteristics. Finally, results indicated that personal influences on support perceptions and support behaviours were less pronounced when relationship features were taken into account. In conclusion, the present research advocates in favour of a relationship perspective on social support in marriage.

  12. Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents

    OpenAIRE

    Zahra Ghanbari; Housaindokht, Mohammad R.; Mohammad Izadyar; Bozorgmehr, Mohammad R.; Hossein Eshtiagh-Hosseini; Ahmad R. Bahrami; Matin, Maryam M; Maliheh Javan Khoshkholgh

    2014-01-01

    Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic descriptors. The study of structure and activity relationship was performed with multiple linear regression (MLR) and artificial neural net...

  13. Electrical and dielectric properties of bovine trabecular bone - relationships with mechanical properties and mineral density

    International Nuclear Information System (INIS)

    Interrelationships of trabecular bone electrical and dielectric properties with mechanical characteristics and density are poorly known. While electrical stimulation is used for healing fractures, better understanding of these relations has clinical importance. Furthermore, earlier studies have suggested that bone electrical and dielectric properties depend on the bone density and could, therefore, be used to predict bone strength. To clarify these issues, volumetric bone mineral density (BMDvol), electrical and dielectric as well as mechanical properties were determined from 40 cylindrical plugs of bovine trabecular bone. Phase angle, relative permittivity, loss factor and conductivity of wet bovine trabecular bone were correlated with Young's modulus, yield stress, ultimate strength, resilience and BMDvol. The reproducibility of in vitro electrical and dielectric measurements was excellent (standardized coefficient of variation less than 1%, for all parameters), especially at frequencies higher than 1 kHz. Correlations of electrical and dielectric parameters with the bone mechanical properties or density were frequency-dependent. The relative permittivity showed the strongest linear correlations with mechanical parameters (r > 0.547, p vol (r 0.866, p vol were highest at frequencies over 6 kHz. In addition, a significant site-dependent variation of electrical and dielectric characteristics, mechanical properties and BMDvol was revealed in bovine femur (p < 0.05, Kruskall-Wallis H-test). Based on the present results, we conclude that the measurement of electrical and dielectric properties provides quantitative information that is related to bone quantity and quality

  14. Changing structure of income indoor air pollution relationship in India

    International Nuclear Information System (INIS)

    Bio fuels are still a major source for cooking by many households in developing countries such as India causing significant disease burden due to indoor air pollution. While household income influences the choice of fuel the policies that affect accessibility and price of fuels also have an important role in determining the fuel choice. This study analyzes the pollution-income relationship for the period 1983-2000, separately across rural and urban households in India based on unit record data on fuel consumption obtained through National Sample Surveys. While a non-monotonic relationship is observed in rural India in both the decades, in urban India a similar relationship is observed only for the initial period indicating faster transition towards 'cleaner' fuels mainly enabled by policies that have been pro-urban. The study also finds that the impact of household size and composition on bio fuels is more negative than for clean fuels and is increasingly negative over time possibly due to greater awareness about the ill effects of such fuels

  15. Electronic structure and optical properties of AIN under high pressure

    International Nuclear Information System (INIS)

    We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

  16. On some fundamental properties of structural topology optimization problems

    DEFF Research Database (Denmark)

    Stolpe, Mathias

    2010-01-01

    We study some fundamental mathematical properties of discretized structural topology optimization problems. Either compliance is minimized with an upper bound on the volume of the structure, or volume is minimized with an upper bound on the compliance. The design variables are either continuous o...... presented examples can be used as teaching material in graduate and undergraduate courses on structural topology optimization.......We study some fundamental mathematical properties of discretized structural topology optimization problems. Either compliance is minimized with an upper bound on the volume of the structure, or volume is minimized with an upper bound on the compliance. The design variables are either continuous or...

  17. Electronic Properties of low dimensional structures

    OpenAIRE

    Bendounan, Azzedine

    2010-01-01

    Exotic phenomena about the behavior of electrons inside the solid were a long time ago predicted by the quantum mechanic physics and are only recently experimentally observed, in particular for systems of extremely reduced dimensions. Here, I report on recent experimental observation of fundamental effect concerning the dispersion properties of the surface state influenced by the presence of surface reconstruction.

  18. Computer-aided visualization of database structural relationships

    International Nuclear Information System (INIS)

    Interactive computer graphic displays can be extremely useful in augmenting understandability of data structures. In complexly interrelated domains such as bibliographic thesauri and energy information systems, node and link displays represent one such tool. This paper presents examples of data structure representations found useful in these domains and discusses some of their generalizable components. 2 figures

  19. Electrical and dielectric properties of bovine trabecular bone - relationships with mechanical properties and mineral density

    Energy Technology Data Exchange (ETDEWEB)

    Sierpowska, J [Department of Applied Physics, University of Kuopio, POB 1627, 70211 Kuopio (Finland); Toeyraes, J [Department of Applied Physics, University of Kuopio, POB 1627, 70211 Kuopio (Finland); Hakulinen, M A [Department of Surgery, Kuopio University Hospital, POB 1777, 70211 Kuopio (Finland); Saarakkala, S [Department of Clinical Physiology and Nuclear Medicine, Kuopio University Hospital and University of Kuopio, POB 1777, 70211 Kuopio (Finland); Jurvelin, J S [Department of Applied Physics, University of Kuopio, POB 1627, 70211 Kuopio (Finland); Lappalainen, R [Department of Applied Physics, University of Kuopio, POB 1627, 70211 Kuopio (Finland)

    2003-03-21

    Interrelationships of trabecular bone electrical and dielectric properties with mechanical characteristics and density are poorly known. While electrical stimulation is used for healing fractures, better understanding of these relations has clinical importance. Furthermore, earlier studies have suggested that bone electrical and dielectric properties depend on the bone density and could, therefore, be used to predict bone strength. To clarify these issues, volumetric bone mineral density (BMD{sub vol}), electrical and dielectric as well as mechanical properties were determined from 40 cylindrical plugs of bovine trabecular bone. Phase angle, relative permittivity, loss factor and conductivity of wet bovine trabecular bone were correlated with Young's modulus, yield stress, ultimate strength, resilience and BMD{sub vol}. The reproducibility of in vitro electrical and dielectric measurements was excellent (standardized coefficient of variation less than 1%, for all parameters), especially at frequencies higher than 1 kHz. Correlations of electrical and dielectric parameters with the bone mechanical properties or density were frequency-dependent. The relative permittivity showed the strongest linear correlations with mechanical parameters (r > 0.547, p < 0.01, n = 40, at 50 kHz) and with BMD{sub vol} (r 0.866, p < 0.01, n = 40, at 50 kHz). In general, linear correlations between relative permittivity and mechanical properties or BMD{sub vol} were highest at frequencies over 6 kHz. In addition, a significant site-dependent variation of electrical and dielectric characteristics, mechanical properties and BMD{sub vol} was revealed in bovine femur (p < 0.05, Kruskall-Wallis H-test). Based on the present results, we conclude that the measurement of electrical and dielectric properties provides quantitative information that is related to bone quantity and quality.

  20. Properties of complements in the lattice of convergence structures

    OpenAIRE

    C. V. Riecke

    1980-01-01

    Relative complements and differences are investigated for several convergence structure lattices, especially the lattices of Kent convergence structures and the lattice of pretopologies. Convergence space properties preserved by relative complementation are studied. Mappings of some convergence structure lattices into related lattices of lattice homomorphisms are considered.

  1. Introducing Spectral Structure Activity Relationship (S-SAR Analysis. Application to Ecotoxicology

    Directory of Open Access Journals (Sweden)

    Ana-Maria Lacrămă

    2007-05-01

    Full Text Available A novel quantitative structure-activity (property relationship model, namelySpectral-SAR, is presented in an exclusive algebraic way replacing the old-fashionedmulti-regression one. The actual S-SAR method interprets structural descriptors as vectorsin a generic data space that is further mapped into a full orthogonal space by means of theGram-Schmidt algorithm. Then, by coordinated transformation between the data andorthogonal spaces, the S-SAR equation is given under simple determinant form for anychemical-biological interactions under study. While proving to give the same analyticalequation and correlation results with standard multivariate statistics, the actual S-SARframe allows the introduction of the spectral norm as a valid substitute for the correlationfactor, while also having the advantage to design the various related SAR models throughthe introduced “minimal spectral path” rule. An application is given performing a completeS-SAR analysis upon the Tetrahymena pyriformis ciliate species employing its reportedeco-toxicity activities among relevant classes of xenobiotics. By representing the spectralnorm of the endpoint models against the concerned structural coordinates, the obtainedS-SAR endpoints hierarchy scheme opens the perspective to further design the eco-toxicological test batteries with organisms from different species.

  2. Structural Polymer-Based Carbon Nanotube Composite Fibers: Understanding the ProcessingStructurePerformance Relationship

    Directory of Open Access Journals (Sweden)

    Marilyn L. Minus

    2013-06-01

    Full Text Available Among the many potential applications of carbon nanotubes (CNT, its usage to strengthen polymers has been paid considerable attention due to the exceptional stiffness, excellent strength, and the low density of CNT. This has provided numerous opportunities for the invention of new material systems for applications requiring high strength and high modulus. Precise control over processing factors, including preserving intact CNT structure, uniform dispersion of CNT within the polymer matrix, effective fillermatrix interfacial interactions, and alignment/orientation of polymer chains/CNT, contribute to the composite fibers superior properties. For this reason, fabrication methods play an important role in determining the composite fibers microstructure and ultimate mechanical behavior. The current state-of-the-art polymer/CNT high-performance composite fibers, especially in regards to processingstructureperformance, are reviewed in this contribution. Future needs for material by design approaches for processing these nano-composite systems are also discussed.

  3. Linear free energy relationship applied to trivalent cations with lanthanum and actinium oxide and hydroxide structure

    International Nuclear Information System (INIS)

    Linear free energy relationships for trivalent cations with crystalline M2O3 and, M(OH)3 phases of lanthanides and actinides were developed from known thermodynamic properties of the aqueous trivalent cations, modifying the Sverjensky and Molling equation. The linear free energy relationship for trivalent cations is as ΔGf,MvX0=aMvXΔGn,M3+0+bMvX+βMvXrM3+, where the coefficients aMvX, bMvX, and βMvX characterize a particular structural family of MvX, rM3+ is the ionic radius of M3+ cation, ΔGf,MvX0 is the standard Gibbs free energy of formation of MvX and ΔGn,M3+0 is the standard non-solvation free energy of the cation. The coefficients for the oxide family are: aMvX=0.2705, bMvX=-1984.75 (kJ/mol), and βMvX=197.24 (kJ/molnm). The coefficients for the hydroxide family are: aMvX=0.1587, bMvX=-1474.09 (kJ/mol), and βMvX=791.70 (kJ/molnm).

  4. Composition-structure-property relation of oxide glasses

    DEFF Research Database (Denmark)

    Hermansen, Christian

    also increases such properties. Yet, these rules are not strictly followed even for the simplest binary oxide glasses, such as alkali silicates, borates and phosphates. In this thesis it is argued that the missing link between composition and properties is the glass structure. Structural models are...... proposed based on topological selection rules and experimentally verified. The relation between structure and properties is evaluated using topological constraint theory, which in its essence is a theory that quantifies the two intuitions of the glass scientist. The end result is a quantitative model...

  5. Structure and properties of diamond and diamond-like films

    Energy Technology Data Exchange (ETDEWEB)

    Clausing, R.E. [Oak Ridge National Lab., TN (United States)

    1993-01-01

    This section is broken into four parts: (1) introduction, (2) natural IIa diamond, (3) importance of structure and composition, and (4) control of structure and properties. Conclusions of this discussion are that properties of chemical vapor deposited diamond films can compare favorably with natural diamond, that properties are anisotropic and are a strong function of structure and crystal perfection, that crystal perfection and morphology are functions of growth conditions and can be controlled, and that the manipulation of texture and thereby surface morphology and internal crystal perfection is an important step in optimizing chemically deposited diamond films for applications.

  6. Approaches to tailoring the structure and properties of polyethylene

    Science.gov (United States)

    Li Pi Shan, Colin

    Alternative methods to control the molecular weight and short chain branching distribution of polyethylene were investigated. The ability to produce polyolefins with multimodal microstructural distributions using single catalyst/single reactor set-up is very attractive and could, in principle, be used to produce polyolefin resins with advanced molecular architecture. In this thesis, resins with controlled microstructures were produced, characterized and properties tested in order to develop a better understanding of polymerization structure-property relationships. Copolymerizations of ethylene and 1-hexene were carried out with an in-situ supported metallocene catalyst. Copolymers were produced with different alkylaluminum activators and the effect on molecular weight and short chain branching distributions was examined. It was found that different activator types produce polymer with unimodal and narrow molecular weight distributions but with very different short chain branching distributions. Each activator exhibits unique comonomer incorporation characteristics to produce bimodal short chain branching distributions with the use of a single activator. To further investigate the capabilities of this in-situ supported catalyst system, an experimental design was carried out to study the effect of polymerization conditions on the catalyst activity and microstructure of poly(ehhylene- co-1-octene). The parameters investigated were: polymerization temperature, monomer pressure, chain transfer to hydrogen, comonomer/ethylene feed ratio and concentration of alkylaluminum. The effect of each parameter on the catalyst activity, comonomer incorporation and molecular weight distribution was investigated. To examine the effect of these broad short chain branching distributions on the polymer properties, a series of poly(ethylene-co-1-hexene) resins with very distinct, and in some cases bimodal crystalline distributions, were synthesized. It was found that the tensile properties of a copolymer could be controlled by the ratio of the crystalline species present in the sample. In this study, a balance of stiffness and toughness was exhibited by a copolymer containing a large proportion of crystalline material and a small fraction of material of lower crystallinity. A series of poly(ethylene-co-1-octene) resins with tailored molecular weight and short chain branching distributions were synthesized with a heterogeneous metallocene catalyst in a two-stage polymerization process. Blends of high molecular weight copolymer and low molecular weight homopolymer and reverse blends of low molecular weight copolymer and high molecular weight homopolymer were produced. (Abstract shortened by UMI.)

  7. Preparation and structural properties of Graphene

    International Nuclear Information System (INIS)

    Graphene, as an ideal realization of two-dimensional crystals, has a promising future due to its unique electronic and physical properties. Many methods have been exploited to prepare high quality Graphene. Three main methods are reviewed, including the thermal decomposition of SiC (carbide) crystal surfaces, catalytic decomposition of hydrocarbon molecules on noble metal crystal surfaces, and chemically modified dispersion/reduction. The characteristics, recent development, and application prospects of each method are also discussed. (authors)

  8. On Structure and Properties of Amorphous Materials

    OpenAIRE

    Stachurski, Zbigniew H

    2011-01-01

    Mechanical, optical, magnetic and electronic properties of amorphous materials hold great promise towards current and emergent technologies. We distinguish at least four categories of amorphous (glassy) materials: (i) metallic; (ii) thin films; (iii) organic and inorganic thermoplastics; and (iv) amorphous permanent networks. Some fundamental questions about the atomic arrangements remain unresolved. This paper focuses on the models of atomic arrangements in amorphous materials. The earliest ...

  9. Dentin Caries Zones: Mineral, Structure, and Properties

    OpenAIRE

    Pugach, M.K.; Strother, J.; Darling, C.L.; Fried, D; Gansky, S.A.; Marshall, S. J.; Marshall, G.W.

    2009-01-01

    Caries Detector staining reveals 4 zones in dentin containing caries lesions, but characteristics of each zone are not well-defined. We therefore investigated the physical and microstructural properties of carious dentin in the 4 different zones to determine important differences revealed by Caries Detector staining. Six arrested dentin caries lesions and 2 normal controls were Caries-Detector-stained, each zone (pink, light pink, transparent, apparently normal) being analyzed by atomic force...

  10. Geopolymers: Structures, Processing, Properties and Industrial applications

    Energy Technology Data Exchange (ETDEWEB)

    Provis, J.L.; van Deventer, J.S.J. (eds.) [University of Melbourne, Vic. (Australia)

    2009-06-15

    A geopolymer is a solid aluminosilicate material usually formed by alkali hydroxide or alkali silicate activation of a solid precursor such as coal fly ash, calcined clay and/or metallurgical slag. Part one discusses the synthesis and characterisation of geopolymers with chapters on topics such as fly ash chemistry and inorganic polymer cements, geopolymer precursor design, nanostructure/microstructure of metakaolin and fly ash geopolymers, and geopolymer synthesis kinetics. Part two reviews the manufacture and properties of geopolymers including accelerated ageing of geopolymers, chemical durability, engineering properties of geopolymer concrete, producing fire and heat-resistant geopolymers, utilisation of mining wastes and thermal properties of geopolymers. Part three covers applications of geopolymers with coverage of topics such as commercialisation of geopolymers for construction, as well as applications in waste management. Chapters of particular relevance are: Fly ash glass chemistry and inorganic polymer cements by L.M. Keyte, University of Melbourne, Australia; Nanostructure/microstructure of metakaolin geopolymers by A. Fernanez-Jimenez and A. Palomo, Eduardo Torroja Institute, Spain; Utilisation of mining wastes to produce geopolymer binders by F. Pacheco-Torgal and S. Jalali, University of Minho and J.P. Castro-Gomes, University of Beira Interior, Portugal.

  11. Dentin caries zones: mineral, structure, and properties.

    Science.gov (United States)

    Pugach, M K; Strother, J; Darling, C L; Fried, D; Gansky, S A; Marshall, S J; Marshall, G W

    2009-01-01

    Caries Detector staining reveals 4 zones in dentin containing caries lesions, but characteristics of each zone are not well-defined. We therefore investigated the physical and microstructural properties of carious dentin in the 4 different zones to determine important differences revealed by Caries Detector staining. Six arrested dentin caries lesions and 2 normal controls were Caries-Detector-stained, each zone (pink, light pink, transparent, apparently normal) being analyzed by atomic force microscopy (AFM) imaging for microstructure, by AFM nano-indentation for mechanical properties, and by transverse digital microradiography (TMR) for mineral content. Microstructure changes, and nanomechanical properties and mineral content significantly decreased across zones. Hydrated elastic modulus and mineral content from normal dentin to pink Caries-Detector-stained dentin ranged from 19.5 [10.6-25.3] GPa to 1.6 [0.0-5.0] GPa and from 42.9 [39.8-44.6] vol% to 12.4 [9.1-14.2] vol%, respectively. Even the most demineralized pink zone contained considerable residual mineral. PMID:19131321

  12. Structure-Function Relationships of Human Milk Oligosaccharides123

    OpenAIRE

    Bode, Lars; Jantscher-Krenn, Evelyn

    2012-01-01

    Human milk contains more than a hundred structurally distinct oligosaccharides. In this review, we provide examples of how the structural characteristics of these human milk oligosaccharides (HMO) determine functionality. Specific α1–2-fucosylated HMO have been shown to serve as antiadhesive antimicrobials to protect the breast-fed infant against infections with Campylobacter jejuni, one of the most common causes of bacterial diarrhea. In contrast, α1–2-fucosylation may abolish the beneficial...

  13. MPOD: A Material Property Open Database linked to structural information

    Science.gov (United States)

    Pepponi, Giancarlo; Gražulis, Saulius; Chateigner, Daniel

    2012-08-01

    Inspired by the Crystallography Open Database (COD), the Material Properties Open Database (MPOD) was given birth. MPOD aims at collecting and making publicly available at no charge tensorial properties (including scalar properties) of phases and linking such properties to structural information of the COD when available. MPOD files are written with the STAR file syntax, used and developed for the Crystallographic Information Files. A dictionary containing new definitions has been written according to the Dictionary Definition Language 1, although some tricks were adopted to allow for multiple entries still avoiding ambiguousness. The initial set includes mechanical properties, elastic stiffness and compliance, internal friction; electrical properties, resistivity, dielectric permittivity and stiffness, thermodynamic properties, heat capacity, thermal conductivity, diffusivity and expansion; electromechanical properties, piezoelectricity, electrostriction, electromechanical coupling; optical properties; piezooptic and photoelastic properties; superconducting properties, critical fields, penetration and coherence lengths. Properties are reported in MPOD files where the original published paper containing the data is cited and structural and experimental information is also given. One MPOD file contains information relative to only one publication and one phase. The files and the information contained therein can also be consulted on-line at http://www.materialproperties.org.

  14. MPOD: A Material Property Open Database linked to structural information

    International Nuclear Information System (INIS)

    Inspired by the Crystallography Open Database (COD), the Material Properties Open Database (MPOD) was given birth. MPOD aims at collecting and making publicly available at no charge tensorial properties (including scalar properties) of phases and linking such properties to structural information of the COD when available. MPOD files are written with the STAR file syntax, used and developed for the Crystallographic Information Files. A dictionary containing new definitions has been written according to the Dictionary Definition Language 1, although some tricks were adopted to allow for multiple entries still avoiding ambiguousness. The initial set includes mechanical properties, elastic stiffness and compliance, internal friction; electrical properties, resistivity, dielectric permittivity and stiffness, thermodynamic properties, heat capacity, thermal conductivity, diffusivity and expansion; electromechanical properties, piezoelectricity, electrostriction, electromechanical coupling; optical properties; piezooptic and photoelastic properties; superconducting properties, critical fields, penetration and coherence lengths. Properties are reported in MPOD files where the original published paper containing the data is cited and structural and experimental information is also given. One MPOD file contains information relative to only one publication and one phase. The files and the information contained therein can also be consulted on-line at (http://www.materialproperties.org).

  15. Structural properties of high Tc -superconductors

    International Nuclear Information System (INIS)

    Different diffraction methods (single crystal and powder investigations by X-rays and neutrons, electron diffraction) are combined with high resolution electron microscopy in order to study the real structure of YBa2Cu3-δ07-y. The phase transition at about y = 6.35 between the orthorhombic modification (y > 6.35) and the tetragonal structure of the YBa2Cu3O6 type is related to a strongly reduced size of the microdomains. Mixed systems have been studied where Cu is partially substituted by Fe, Ni and Zn. Similar diffraction studies on the (La1-xSrx)2CuO4-δ family show a more simple crystal structure of K2NiF4 type with only one Cu site, which seems to be always fully occupied

  16. Structure-Function Relationships of a Tertiary Amine-Based Polycarboxybetaine.

    Science.gov (United States)

    Lee, Chen-Jung; Wu, Haiyan; Tang, Qiong; Cao, Bin; Wang, Huifeng; Cong, Hongbo; Zhe, Jiang; Xu, Fujian; Cheng, Gang

    2015-09-15

    Zwitterionic polycarboxybetaine (PCB) materials have attracted noticeable interest for biomedical applications, such as wound healing/tissue engineering, medical implants, and biosensors, due to their excellent antifouling properties and design flexibility. Antifouling materials with buffering capability are particularly useful for many biomedical applications. In this work, an integrated zwitterionic polymeric material, poly(2-((2-hydroxyethyl)(2-methacrylamidoethyl)ammonio)acetate) (PCBMAA-1T), was synthesized to carry desired properties (antifouling, switchability and buffering capability). A tertiary amine was used to replace quaternary ammonium as the cation to endow the materials with buffering capability under neutral pH. Through this study, a better understanding on the structure-property relationship of zwitterionic materials was obtained. The tertiary amine cation does not compromise antifouling properties of zwitterionic materials. The amount of adsorbed proteins on PCBMAA-1T polymer brushes is less than 0.8 ng/cm(2) for fibrinogen and 0.3 ng/cm(2) (detection limit of the surface plasmon resonance sensor) for both undiluted blood plasma and serum. It is found that the tertiary amine is favorable to obtain good lactone ring stability in switchable PCB materials. Titration study showed that PCBMAA-1T could resist pH changes under both acidic (pH 1-3) and neutral/basic (pH 7-9) conditions. To the best of our knowledge, such an all-in-one material has not been reported. We believe this material might be potentially used for a variety of applications, including tissue engineering, chronic wound healing and medical device coating. PMID:26331774

  17. Relationship between microstructure, material distribution, and mechanical properties of sheep tibia during fracture healing process.

    Science.gov (United States)

    Gao, Jiazi; Gong, He; Huang, Xing; Fang, Juan; Zhu, Dong; Fan, Yubo

    2013-01-01

    The aim of this study was to investigate the relationship between microstructural parameters, material distribution, and mechanical properties of sheep tibia at the apparent and tissue levels during the fracture healing process. Eighteen sheep underwent tibial osteotomy and were sacrificed at 4, 8, and 12 weeks. Radiographs and micro-computed tomography (micro-CT) scanning were taken for microstructural assessment, material distribution evaluation, and micro-finite element analysis. A displacement of 5% compressive strain on the longitudinal direction was applied to the micro-finite element model, and apparent and tissue-level mechanical properties were calculated. Principle component analysis and linear regression were used to establish the relationship between principle components (PCs) and mechanical parameters. Visible bony callus formation was observed throughout the healing process from radiographic assessment. Apparent mechanical property increased at 8 weeks, but tissue-level mechanical property did not increase significantly until 12 weeks. Three PCs were extracted from microstructural parameters and material distribution, which accounted for 87.592% of the total variation. The regression results showed a significant relationship between PCs and mechanical parameters (R>0.8, Pmechanism and may be used as an approach for fractured bone strength assessment. PMID:24046532

  18. Effects of combined chlorine on physicochemical properties and structure of shellac.

    Science.gov (United States)

    Yalong, Liao; Juan, Zhou; Feirong, Huang; Bingjie, Li

    2015-01-01

    The objective of this work was studying the effects of combined chlorine on the physicochemical properties and the structure of shellac. Bleached shellacs with different chlorine content were prepared by means of elimination reaction which sodium ethoxide was used as nucleophilic reagent. Then polymerization time and iodine value characterizing the quality of shellac were tested for investigating the relationship between the physicochemical properties and chlorine. The mechanism of dechlorination of shellac was analyzed, and the structures of products were characterized with the aid of ultraviolet spectrophotometer. It was demonstrated that the polymerization time become long and the value of double bond become large with the decrease of chlorine combined in shellac molecule, and that the properties of shellac with low chlorine content had been improved. The structure of shellac obtained by means of dechlorination was different from that of product without dechlorination. PMID:25631511

  19. Composition, structure, and luminescent properties of SiOxNy(Si) composite layers containing Si nanocrystals

    CERN Document Server

    Baru, V G; Pokalyakin, V I; Shevchenko, O F; Skryleva, E A; Zhigalina, O M

    2005-01-01

    A relationship between the chemical composition, structure and luminescent properties of light-emitting SiOxNy(Si) composite layers with Si nanocrystals is demonstrated. Photoluminescence (PL) with a maximum of intensity at 500-600 nm is observed in a narrow region of chemical compositions with relatively small Si excess (about 10 at. %). Composite layers structure is studied by means of HRTEM. Appearance of nanocrystals due to annealing is accompanied by substantial growth (30-40 times) of PL intensity but do not change PL spectra shape. Chemical composition of structural luminescent-active complexes with excess Si atomes is determined by XPS technique.

  20. New membrane structures with proton conducting properties

    DEFF Research Database (Denmark)

    Nørgaard, Casper Frydendal

    Perfluorosulfonic acid membranes (e.g. Nafion®) are the most widely applied electrolytes in Polymer Electrolyte Membrane Fuel Cells (PEMFCs) because of their good chemical stability, mechanical properties and high proton conductivity, when well hydrated. The upper limit of operating temperature for...... these membranes is restricted by the loss of conductivity and dimensional stability as the temperature reaches the boiling point of water and the glass transition temperature of the polymer. At low relative humidity the membranes dehydrate, resulting in loss of conductivity and reduced dimensions. High...