Design strategies for organic semiconductors beyond the molecular formula.

Science.gov (United States)

Henson, Zachary B; Müllen, Klaus; Bazan, Guillermo C

2012-09-01

Organic semiconducting materials based on polymers and molecular systems containing an electronically delocalized structure are the basis of emerging optoelectronic technologies such as plastic solar cells and flexible transistors. For isolated molecules, guidelines exist that rely on the molecular formula to tailor the frontier (highest occupied or lowest unoccupied) molecular orbital energy levels and optical absorption profiles. Much less control can be achieved over relevant properties, however, as one makes the transition to the ensemble behaviour characteristic of the solid state. Polymeric materials are also challenging owing to the statistical description of the average number of repeat units. Here we draw attention to the limitations of molecular formulae as predictive tools for achieving properties relevant to device performances. Illustrative examples highlight the relevance of organization across multiple length scales, and how device performances--although relevant for practical applications--poorly reflect the success of molecular design.

Solid-Phase S-Alkylation Promoted by Molecular Sieves.

Science.gov (United States)

Calce, Enrica; Leone, Marilisa; Mercurio, Flavia Anna; Monfregola, Luca; De Luca, Stefania

2015-11-20

A solid-phase S-alkylation procedure to introduce chemical modification on the cysteine sulfhydryl group of a peptidyl resin is reported. The reaction is promoted by activated molecular sieves and consists of a solid-solid process, since both the catalyst and the substrate are in a solid state. The procedure was revealed to be efficient and versatile, particularly when used in combination with the solution S-alkylation approach, allowing for the introduction of different molecular diversities on the same peptide molecule.

Extensively Reversible Thermal Transformations of a Bistable, Fluorescence-Switchable Molecular Solid: Entry into Functional Molecular Phase-Change Materials.

Science.gov (United States)

Srujana, P; Radhakrishnan, T P

2015-06-15

Functional phase-change materials (PCMs) are conspicuously absent among molecular materials in which the various attributes of inorganic solids have been realized. While organic PCMs are primarily limited to thermal storage systems, the amorphous-crystalline transformation of materials like Ge-Sb-Te find use in advanced applications such as information storage. Reversible amorphous-crystalline transformations in molecular solids require a subtle balance between robust supramolecular assembly and flexible structural elements. We report novel diaminodicyanoquinodimethanes that achieve this transformation by interlinked helical assemblies coupled with conformationally flexible alkoxyalkyl chains. They exhibit highly reversible thermal transformations between bistable (crystalline/amorphous) forms, along with a prominent switching of the fluorescence emission energy and intensity. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Energy-effective Grinding of Inorganic Solids Using Organic Additives.

Science.gov (United States)

Mishra, Ratan K; Weibel, Martin; Müller, Thomas; Heinz, Hendrik; Flatt, Robert J

2017-08-09

We present our research findings related to new formulations of the organic additives (grinding aids) needed for the efficient grinding of inorganic solids. Even though the size reduction phenomena of the inorganic solid particles in a ball mill is purely a physical process, the addition of grinding aids in milling media introduces a complex physicochemical process. In addition to further gain in productivity, the organic additive helps to reduce the energy needed for grinding, which in the case of cement clinker has major environmental implications worldwide. This is primarily due to the tremendous amounts of cement produced and almost 30% of the associated electrical energy is consumed for grinding. In this paper, we examine the question of how to optimize these grinding aids linking molecular insight into their working mechanisms, and also how to design chemical additives of improved performance for industrial comminution.

Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics.

Science.gov (United States)

Heitzer, Henry M; Marks, Tobin J; Ratner, Mark A

2016-09-20

The dielectric response of a material is central to numerous processes spanning the fields of chemistry, materials science, biology, and physics. Despite this broad importance across these disciplines, describing the dielectric environment of a molecular system at the level of first-principles theory and computation remains a great challenge and is of importance to understand the behavior of existing systems as well as to guide the design and synthetic realization of new ones. Furthermore, with recent advances in molecular electronics, nanotechnology, and molecular biology, it has become necessary to predict the dielectric properties of molecular systems that are often difficult or impossible to measure experimentally. In these scenarios, it is would be highly desirable to be able to determine dielectric response through efficient, accurate, and chemically informative calculations. A good example of where theoretical modeling of dielectric response would be valuable is in the development of high-capacitance organic gate dielectrics for unconventional electronics such as those that could be fabricated by high-throughput printing techniques. Gate dielectrics are fundamental components of all transistor-based logic circuitry, and the combination high dielectric constant and nanoscopic thickness (i.e., high capacitance) is essential to achieving high switching speeds and low power consumption. Molecule-based dielectrics offer the promise of cheap, flexible, and mass producible electronics when used in conjunction with unconventional organic or inorganic semiconducting materials to fabricate organic field effect transistors (OFETs). The molecular dielectrics developed to date typically have limited dielectric response, which results in low capacitances, translating into poor performance of the resulting OFETs. Furthermore, the development of better performing dielectric materials has been hindered by the current highly empirical and labor-intensive pace of synthetic

The Design, Synthesis, and Study of Solid-State Molecular Rotors: Structure/Function Relationships for Condensed-Phase Anisotropic Dynamics

Science.gov (United States)

Vogelsberg, Cortnie Sue

Amphidynamic crystals are an extremely promising platform for the development of artificial molecular machines and stimuli-responsive materials. In analogy to skeletal muscle, their function will rely upon the collective operation of many densely packed molecular machines (i.e. actin-bound myosin) that are self-assembled in a highly organized anisotropic medium. By choosing lattice-forming elements and moving "parts" with specific functionalities, individual molecular machines may be synthesized and self-assembled in order to carry out desirable functions. In recent years, efforts in the design of amphidynamic materials based on molecular gyroscopes and compasses have shown that a certain amount of free volume is essential to facilitate internal rotation and reorientation within a crystal. In order to further establish structure/function relationships to advance the development of increasingly complex molecular machinery, molecular rotors and a molecular "spinning" top were synthesized and incorporated into a variety of solid-state architectures with different degrees of periodicity, dimensionality, and free volume. Specifically, lamellar molecular crystals, hierarchically ordered periodic mesoporous organosilicas, and metal-organic frameworks were targeted for the development of solid-state molecular machines. Using an array of solid-state nuclear magnetic resonance spectroscopy techniques, the dynamic properties of these novel molecular machine assemblies were determined and correlated with their corresponding structural features. It was found that architecture type has a profound influence on functional dynamics. The study of layered molecular crystals, composed of either molecular rotors or "spinning" tops, probed functional dynamics within dense, highly organized environments. From their study, it was discovered that: 1) crystallographically distinct sites may be utilized to differentiate machine function, 2) halogen bonding interactions are sufficiently

Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization.

Science.gov (United States)

Hutchins, Kristin M; Groeneman, Ryan H; Reinheimer, Eric W; Swenson, Dale C; MacGillivray, Leonard R

2015-08-01

Thermal expansion involves a response of a material to an external stimulus that typically involves an increase in a crystallographic axis (positive thermal expansion (PTE)), although shrinking with applied heat (negative thermal expansion (NTE)) is known in rarer cases. Here, we demonstrate a means to achieve dynamic molecular motion and thermal expansions in organic solids via co-crystallizations. One co-crystal component is known to exhibit dynamic behaviour in the solid state while the second, when varied systematically, affords co-crystals with linear thermal expansion coefficients that range from colossal to nearly zero. Two co-crystals exhibit rare NTE. We expect the approach to guide the design of molecular solids that enable predesigned motion related to thermal expansion processes.

Theoretical study of the transmission of low-energy (0-10 eV) electrons through thin-film organic molecular solids: benzene

International Nuclear Information System (INIS)

Goulet, T.; Jay-Gerin, J.-P.

1986-01-01

A theoretical study of the transmission of low-energy (0 to 10 eV) electrons incident from vacuum through thin-film organic molecular solids deposited on a cold metal substrate is presented and developed for the specific case of solid benzene. In essence, using a semiclassical description of electron transport in solids with an energy-independent scattering mean free path and assuming an isotropic electron scattering, the behavior of a penetrating electron in the film is simulated when a large number of scattering events are present. The good agreement between the calculated electron transmission spectra and those obtained experimentally indicates that our study provides a realistic description of the electron transport in the film, and accounts for the influence of the various electron-molecule scattering processes upon the energy dependence of the transmitted current. In particular, we show that the excitonic subionization energy losses are at the origin of the main structures of the observed electron transmission spectra. It is also shown that our study can successfully be used to estimate the probabilities of the various electron scattering processes which occur in the film, as well as the electron mean free path (l). For solid benzene, l is about 8 A in the considered electron energy range. (author)

Effect of molecular structure on fragmentation of isolated organic molecules in solid rare gas matrices

International Nuclear Information System (INIS)

Kobzarenko, A.V.; Sukhov, F.F.; Orlov, A.Yu.; Kovalev, G.V.; Baranova, I.A.; Feldman, V.I.

2012-01-01

The effect of excess energy on the primary radical cations of bifunctional carbonyl compounds and aliphatic alkynes was simulated by matrix isolation method using rare gas matrices with various ionization potentials. The formation of fragmentation products was monitored by EPR and FTIR spectroscopy. It was shown that the radical cations of bifunctional compounds (CH 3 OCH 2 COCH 3 and CH 3 COCOCH 3 ) dissociated effectively yielding · CH 3 radicals upon irradiation in solid argon matrix at T≤16 K. In addition to isolated methyl radicals, the radical pairs consisting of two methyl radicals separated by two CO molecules were detected in the case of diacetyl. The probability of fragmentation decreases with the decreasing excess energy by switching from Ar to Xe. In general, bifunctional molecules were found to be less stable to “hot” ionic fragmentation in low-temperature solids in comparison with simple prototype compounds. In the case of alkynes of the R--C≡CH type, a noticeable yield of fragmentation products was observed when R=–C(CH 3 ) 3 , but it was negligible for R=–CH 3 . The mechanisms of “hot” reactions and excess energy relaxation are discussed. - Highlights: ► Radiolysis of bifunctional organic compounds and alkynes. ► Dependence of “hot” fragmentation probability from molecular structure. ► Ions of bifunctional compounds are less stable than those of monofunctional ones. ► Alkynes are rather stable to “hot” fragmentation.

Implantation of organic matter through water onto solid substrates by a laser induced molecular jet

International Nuclear Information System (INIS)

Pihosh, Y.; Goto, M.; Kasahara, A.; Tosa, M.

2008-01-01

Organic molecular dots were successfully produced by means of a nano second pulsed dye laser on glass and indium tin oxide (ITO) substrates, with sizes of several hundred nanometres. The method involves the transfer of organic molecules from the source Coumarin 6 (C6) and poly [2-methoxy, 5-(2'-ethyl-hexyloxy)-p-phenylene-venylene] (MEH-PPV) films onto a target material through a water filled space-gap using a laser induced molecular jet (LIMJ). In this way, the organic dots of Coumarin 6 and MEH-PPV molecules were successfully implanted onto the glass and ITO targets. The present results demonstrate the possibility to significantly improve photo electronic or photoelectric devices such as novel photonic crystal and molecular device sensors, and so on

Use of Iron (II Salts and Complexes for the Production of Soil Amendments from Organic Solid Wastes

Directory of Open Access Journals (Sweden)

Amerigo Beneduci

2012-01-01

Full Text Available A method to obtain rapidly stabilized composts for crops from solid organic wastes is evaluated. Here we used a laboratory scale reaction chamber where solid waste treatment was performed under strictly controlled temperature and pressure conditions. The row organic waste was mixed with acid solutions containing iron (II ions either in the fully hydrated form or in the form of complexes with the diethylentriaminopentaacetic acid. Data from elemental analysis distribution and GC/MS analysis of the polar and non polar dissolved organic matter, clearly showed that Fe(II ions significantly enhance organic substrate oxidation of the initial solid waste, compared to a material obtained without the addition of the Fe(II ions to the raw organic matrix. These results suggest that Fe(II ions might be involved in a catalytic oxidation pathway that would be activated under the experimental conditions used. The extent of the oxidation process was evaluated by the value of the C/N ratio and, qualitatively, by the molecular composition of the dissolved organic matter. After about 6 hours of incubation, dark-brown and dry organic matrices were obtained with C/N ratio as low as 12 and a high degree of oxidative decomposition into low-molecular-weight compounds at high oxidation state.

Chirality-dependent friction of bulk molecular solids.

Science.gov (United States)

Yang, Dian; Cohen, Adam E

2014-08-26

We show that the solid-solid friction between bulk chiral molecular solids can depend on the relative chirality of the two materials. In menthol and 1-phenyl-1-butanol, heterochiral friction is smaller than homochiral friction, while in ibuprofen, heterochiral friction is larger. Chiral asymmetries in the coefficient of sliding friction vary with temperature and can be as large as 30%. In the three compounds tested, the sign of the difference between heterochiral and homochiral friction correlated with the sign of the difference in melting point between racemate (compound or conglomerate) and pure enantiomer. Menthol and ibuprofen each form a stable racemic compound, while 1-phenyl-1-butanol forms a racemic conglomerate. Thus, a difference between heterochiral and homochiral friction does not require the formation of a stable interfacial racemic compound. Measurements of chirality-dependent friction provide a unique means to distinguish the role of short-range intermolecular forces from all other sources of dissipation in the friction of bulk molecular solids.

Molecular weight evaluation of poly-dimethylsiloxane on solid surfaces using silver deposition/TOF-SIMS

Science.gov (United States)

Inoue, Masae; Murase, Atsushi

2004-06-01

Molecular ions include information about end groups, functional groups and molecular weight. A method for directly detecting this in the high-mass region of the spectrum (>1000 amu) from poly-dimethylsiloxane (PDMS) on a solid surface was investigated. It was found that a TOF-SIMS analysis of silver-deposited surfaces (silver deposition/TOF-SIMS) is useful for this purpose. Two methods for silver deposition, the diode sputtering method and the vacuum evaporation coating method, were tried. The former required the sample to be cooled so as to prevent the damage of the sample surface due to thermal oxidation; the latter caused no damage to sample surfaces at room temperature. Using silver deposition/TOF-SIMS analysis, silver-cationized quasi-molecular ions were clearly detected from PDMS on solid surfaces and their images were observed without the interference of deposited silver. By applying to the analysis of paint defects, etc., it was confirmed that this technique is useful to analyze practical industrial materials. Silver-cationized ions were detected not only from PDMS, but also from other organic materials, such as some kinds of lubricant additives and fluorine oils on solid surfaces. Therefore, silver deposition/TOF-SIMS was proved to be useful for the analysis of thin substances on solid surfaces.

Influenza in solid organ transplant recipients.

Science.gov (United States)

Martin, Spencer T; Torabi, Mina J; Gabardi, Steven

2012-02-01

To review available data describing the epidemiology, outcomes, prevention, and treatment of influenza virus in the solid organ transplant population and to evaluate the strengths and limitations of the current literature, with a focus on literature reviewing annual influenza strains and the recent pandemic novel influenza A/H1N1 strain. A systematic literature search (July 1980-June 2011) was performed via PubMed using the following key words: influenza, human; influenza; novel influenza A H1/N1; transplantation; solid organ transplantation; kidney transplant; renal transplant; lung transplant; heart transplant; and liver transplant. Papers were excluded if they were not written in English or were animal studies or in vitro studies. Data from fully published studies and recent reports from international conferences were included. The influenza virus presents a constant challenge to immunocompromised patients and their health care providers. The annual influenza strain introduces a highly infectious and pathogenic risk to solid organ transplant recipients. In 2009, the World Health Organization declared a pandemic as a result of a novel influenza A/H1N1 strain. The pandemic introduced an additional viral threat to solid organ transplant patients at increased risk for infectious complications. The mainstay for prevention of influenza infection in all at-risk populations is appropriate vaccination. Antiviral therapies against influenza for chemoprophylaxis and treatment of infection are available; however, dosing strategies in the solid organ transplant population are not well defined. The solid organ transplant population is at an increased risk of severe complications from influenza infection. Identifying risks, preventing illness, and appropriately treating active infection is essential in this patient population.

Ab Initio Simulation Beryllium in Solid Molecular Hydrogen: Elastic Constant

Science.gov (United States)

Guerrero, Carlo L.; Perlado, Jose M.

2016-03-01

In systems of inertial confinement fusion targets Deuterium-Tritium are manufactured with a solid layer, it must have specific properties to increase the efficiency of ignition. Currently there have been some proposals to model the phases of hydrogen isotopes and hence their high pressure, but these works do not allow explaining some of the structures present at the solid phase change effect of increased pressure. By means of simulation with first principles methods and Quantum Molecular Dynamics, we compare the structural difference of solid molecular hydrogen pure and solid molecular hydrogen with beryllium, watching beryllium inclusion in solid hydrogen matrix, we obtain several differences in mechanical properties, in particular elastic constants. For C11 the difference between hydrogen and hydrogen with beryllium is 37.56%. This may produce a non-uniform initial compression and decreased efficiency of ignition.

Spectrally selective molecular doped solids: spectroscopy, photophysics and their application to ultrafast optical pulse processing

International Nuclear Information System (INIS)

Galaup, Jean-Pierre

2005-01-01

The persistent spectral hole-burning (PSHB) phenomenon observed in molecular doped polymers cooled down to liquid helium temperatures allows the engraving of spectral structures in the inhomogeneous absorption profile of the material. This phenomenon known since 1974 has became a fruitful field for the study of the intimacy of complex molecular systems in the solid state, revealing high-resolution spectroscopy, photophysics, photochemistry and dynamics of molecular doped amorphous media, organic as well as inorganic. A PSHB molecular doped solid can be programmed in spectral domain and therefore, it can be converted in an optical processor capable to achieve user-defined optical functions. Some aspects of this field are illustrated in the present paper. An application is presented where a naphthalocyanine doped polymer film is used in a demonstrative experiment to prove that temporal aberration free re-compression of ultra-short light pulses is feasible. Perspectives for the coherent control of light fields or photochemical processes are also evoked

Co-pyrolysis of coal with organic solids

Energy Technology Data Exchange (ETDEWEB)

Straka, P.; Buchtele, J. [Inst. of Rock Structure and Mechanics, Prague (Czechoslovakia)

1995-12-01

The co-pyrolysis of high volatile A bituminous coal with solid organic materials (proteins, cellulose, polyisoprene, polystyrene, polyethylene-glycolterephtalate-PEGT) at a high temperature conditions was investigated. Aim of the work was to evaluate, firstly, the changes of the texture and of the porous system of solid phase after high temperature treatment in presence of different types of macromolecular solids, secondly, properties and composition of the tar and gas. Considered organic solids are important waste components. During their co-pyrolysis the high volatile bituminous coal acts as a hydrogen donor in the temperature rank 220-480{degrees}C. In the rank 500- 1000{degrees}C the solid phase is formed. The co-pyrolysis was carried out at heating rate 3 K/min. It was found that an amount of organic solid (5-10%) affects important changes in the optical texture forms of solid phase, in the pore distribution and in the internal surface area. Transport large pores volume decreases in presence of PEGT, polystyrene and cellulose and increases in presence of proteins and polyisoprene. (image analysis measurements show that the tendency of coal to create coarse pores during co-pyrolysis is very strong and increases with increasing amount of organic solid in blend). An addition of considered materials changes the sorption ability (methylene blue test, iodine adsorption test), moreover, the reactivity of the solid phase.

Solid State Pathways towards Molecular Complexity in Space

Science.gov (United States)

Linnartz, Harold; Bossa, Jean-Baptiste; Bouwman, Jordy; Cuppen, Herma M.; Cuylle, Steven H.; van Dishoeck, Ewine F.; Fayolle, Edith C.; Fedoseev, Gleb; Fuchs, Guido W.; Ioppolo, Sergio; Isokoski, Karoliina; Lamberts, Thanja; Öberg, Karin I.; Romanzin, Claire; Tenenbaum, Emily; Zhen, Junfeng

2011-12-01

It has been a long standing problem in astrochemistry to explain how molecules can form in a highly dilute environment such as the interstellar medium. In the last decennium more and more evidence has been found that the observed mix of small and complex, stable and highly transient species in space is the cumulative result of gas phase and solid state reactions as well as gas-grain interactions. Solid state reactions on icy dust grains are specifically found to play an important role in the formation of the more complex ``organic'' compounds. In order to investigate the underlying physical and chemical processes detailed laboratory based experiments are needed that simulate surface reactions triggered by processes as different as thermal heating, photon (UV) irradiation and particle (atom, cosmic ray, electron) bombardment of interstellar ice analogues. Here, some of the latest research performed in the Sackler Laboratory for Astrophysics in Leiden, the Netherlands is reviewed. The focus is on hydrogenation, i.e., H-atom addition reactions and vacuum ultraviolet irradiation of interstellar ice analogues at astronomically relevant temperatures. It is shown that solid state processes are crucial in the chemical evolution of the interstellar medium, providing pathways towards molecular complexity in space.

Harwell's atomic, molecular and solid state computer programs

International Nuclear Information System (INIS)

Harker, A.H.

1976-02-01

This document is intended to introduce the computational facilities available in the fields of atomic, molecular the solid state theory on the IBM370/165 at Harwell. The programs have all been implemented and thoroughly tested by the Theory of Solid State Materials Group. (author)

Proton resonance of molecular solids: hexamethylbenzene, paradichlorobenzene

International Nuclear Information System (INIS)

Chezeau, Jean-Michel

1966-01-01

This research thesis addresses the study of the proton resonance of some molecular crystals such as hexamethylbenzene and paradichlorobenzene. In order to better understand the different occurring phenomena, the author studied movements and phase changes of such bodies within the frame of a classification of solid state transformations, such as the one proposed by McCullough. Indeed, if molecular movements seem to be present through the specific heat curve, there is no coincidence of temperatures for which accidents appear on the specific heat curve and on the NMR line width curve. After an introduction to the NMR of solids, and a presentation of experimental apparatuses and methods, the author reports and discusses results obtained on both addressed compounds [fr

Molecular phospholipid films on solid supports

DEFF Research Database (Denmark)

Czolkos, Ilja; Jesorka, Aldo; Orwar, Owe

2011-01-01

Phospholipid membranes are versatile structures for mimicking biological surfaces. Bilayer and monolayer membranes can be formed on solid supports, leading to enhanced stability and accessibility of the biomimetic molecular film. This has facilitated functional studies of membrane proteins and ai...

MOLECULARLY IMPRINTED SOLID PHASE EXTRACTION FOR TRACE ANALYSIS OF DIAZINON IN DRINKING WATER

Directory of Open Access Journals (Sweden)

M. Rahiminejad ، S. J. Shahtaheri ، M. R. Ganjali ، A. Rahimi Forushani ، F. Golbabaei

2009-04-01

Full Text Available Amongst organophosphate pesticides, the one most widely used and common environmental contaminant is diazinon; thus methods for its trace analysis in environmental samples must be developed. Use of diazinon imprinted polymers such as sorbents in solid phase extraction, is a prominent and novel application area of molecular imprinted polymers. For diazinon extraction, high performance liquid chromatography analysis was demonstrated in this study. During optimization of the molecular imprinted solid phase extraction procedure for efficient solid phase extraction of diazinon, Plackett-Burman design was conducted. Eight experimental factors with critical influence on molecular imprinted solid phase extraction performance were selected, and 12 different experimental runs based on Plackett-Burman design were carried out. The applicability of diazinon imprinted polymers as the sorbent in solid phase extraction, presented obtained good recoveries of diazinon from LC-grade water. An increase in pH caused an increase in the recovery on molecular imprinted solid phase extraction. From these results, the optimal molecular imprinted solid phase extraction procedure was as follows: solid phase extraction packing with 100 mg diazinon imprinted polymers; conditioning with 5 mL of methanol and 6 mL of LC-grade water; sample loading containing diazinon (pH=10; washing with 1 mL of LC-grade water, 1 mL LC- grade water containing 30% acetonitrile and 0.5 mL of acetonitrile, respectively; eluting with 1 mL of methanol containing 2% acetic acid. The percentage recoveries obtained by the optimized molecular imprinted solid phase extraction were more than 90% with drinking water spiked at different trace levels of diazinon. Generally speaking, the molecular imprinted solid phase extraction procedure and subsequent high performance liquid chromatography analysis can be a relatively fast and proper approach for qualitative and quantitative analysis of diazinon in

Polymerizable Ionic Liquid Crystals Comprising Polyoxometalate Clusters toward Inorganic-Organic Hybrid Solid Electrolytes

Directory of Open Access Journals (Sweden)

Takeru Ito

2017-07-01

Full Text Available Solid electrolytes are crucial materials for lithium-ion or fuel-cell battery technology due to their structural stability and easiness for handling. Emergence of high conductivity in solid electrolytes requires precise control of the composition and structure. A promising strategy toward highly-conductive solid electrolytes is employing a thermally-stable inorganic component and a structurally-flexible organic moiety to construct inorganic-organic hybrid materials. Ionic liquids as the organic component will be advantageous for the emergence of high conductivity, and polyoxometalate, such as heteropolyacids, are well-known as inorganic proton conductors. Here, newly-designed ionic liquid imidazolium cations, having a polymerizable methacryl group (denoted as MAImC1, were successfully hybridized with heteropolyanions of [PW12O40]3− (PW12 to form inorganic-organic hybrid monomers of MAImC1-PW12. The synthetic procedure of MAImC1-PW12 was a simple ion-exchange reaction, being generally applicable to several polyoxometalates, in principle. MAImC1-PW12 was obtained as single crystals, and its molecular and crystal structures were clearly revealed. Additionally, the hybrid monomer of MAImC1-PW12 was polymerized by a radical polymerization using AIBN as an initiator. Some of the resulting inorganic-organic hybrid polymers exhibited conductivity of 10−4 S·cm−1 order under humidified conditions at 313 K.

Atomic and molecular effects in the VUV spectra of solids

International Nuclear Information System (INIS)

Sonntag, B.

1977-10-01

The VUV spectra of solids are often dominated by atomic or molecular effects, which clearly manifest themselves in the gross features of the spectra and the fine structure at inner shell excitation thresholds. Evidence for the influence of atomic and molecular matrix elements, multiplet-splitting and correlation is presented. Special emphasis is given to the direct experimental verification based on the comparison of atomic and solid state spectra. (orig.) [de

Aromatic C-Nitroso Compounds and Their Dimers: A Model for Probing the Reaction Mechanisms in Crystalline Molecular Solids

Directory of Open Access Journals (Sweden)

Ivana Biljan

2017-12-01

Full Text Available This review is focused on the dimerization and dissociation of aromatic C-nitroso compounds and their dimers, the reactions that could be used as a convenient model for studying the thermal organic solid-state reaction mechanisms. This molecular model is simple because it includes formation or breaking of only one covalent bond between two nitrogen atoms. The crystalline molecular solids of nitroso dimers (azodioxides dissociate by photolysis under the cryogenic conditions, and re-dimerize by slow warming. The thermal re-dimerization reaction is examined under the different topotactic conditions in crystals: disordering, surface defects, and phase transformations. Depending on the conditions, and on the molecular structure, aromatic C-nitroso compounds can associate to form one-dimensional polymeric structures and are able to self-assemble on gold surfaces.

Breast Reconstruction After Solid Organ Transplant.

Science.gov (United States)

Koonce, Stephanie L; Giles, Brian; McLaughlin, Sarah A; Perdikis, Galen; Waldorf, James; Lemaine, Valerie; TerKonda, Sarvam

2015-09-01

Solid organ transplant patients frequently develop posttransplant malignancies including breast cancer. They may desire breast reconstruction after mastectomy, which could potentially be complicated by their transplant status, immunosuppressive regimen, and previous operations. We review our experience with patients who have undergone solid organ transplant and subsequent breast reconstruction after mastectomy After institutional review board approval, we queried our prospective breast reconstruction and solid organ transplant databases for corresponding patients. Inclusion criteria comprised breast reconstruction after solid organ transplant. A chart review was conducted of identified patients. Seventeen patients were identified: 1 pulmonary transplant, 4 cardiac transplants, 2 liver transplants, 1 pancreas transplant, 2 combined kidney/pancreas transplants, and 7 kidney transplants. Indications for mastectomy included posttransplant malignancy and prophylaxis. Median time from transplant to completion of reconstruction was 186 months (range, 11-336 months). Median age at transplant was 34.5 years (range, 21-65 years) with the median age of the patients at reconstructive surgery 51.5 years (range, 34-71 years). Median body mass index was 25.3 (range, 21.3-46.5). No significant complications were noted after reconstructive surgery. All patients were on full immunosuppression at time of reconstruction. Breast reconstruction is a viable option for transplant patients after mastectomy and should not be refused based on their transplant status. Close coordination with the transplant team and careful preoperative planning is essential for optimal outcomes.

EXPLORING THE POTENTIAL FORMATION OF ORGANIC SOLIDS IN CHONDRITES AND COMETS THROUGH POLYMERIZATION OF INTERSTELLAR FORMALDEHYDE

International Nuclear Information System (INIS)

Kebukawa, Yoko; Cody, George D.; David Kilcoyne, A. L.

2013-01-01

Polymerization of interstellar formaldehyde, first through the formose reaction and then through subsequent condensation reactions, provides a plausible explanation for how abundant and highly chemically complex organic solids may have come to exist in primitive solar system objects. In order to gain better insight on the reaction, a systematic study of the relationship of synthesis temperature with resultant molecular structure was performed. In addition, the effect of the presence of ammonia on the reaction rate and molecular structure of the product was studied. The synthesized formaldehyde polymer is directly compared to chondritic insoluble organic matter (IOM) isolated from primitive meteorites using solid-state 13 C nuclear magnetic resonance, Fourier transform infrared, and X-ray absorption near edge structure spectroscopy. The molecular structure of the formaldehyde polymer is shown to exhibit considerable similarity at the functional group level with primitive chondritic IOM. The addition of ammonia to the solution enhances the rate of polymerization reaction at lower temperatures and results in substantial incorporation of nitrogen into the polymer. Morphologically, the formaldehyde polymer exists as submicron to micron-sized spheroidal particles and spheroidal particle aggregates that bare considerable similarity to the organic nanoglobules commonly observed in chondritic IOM. These spectroscopic and morphological data support the hypothesis that IOM in chondrites and refractory organic carbon in comets may have formed through the polymerization of interstellar formaldehyde after planetesimal accretion, in the presence of liquid water, early in the history of the solar system.

EXPLORING THE POTENTIAL FORMATION OF ORGANIC SOLIDS IN CHONDRITES AND COMETS THROUGH POLYMERIZATION OF INTERSTELLAR FORMALDEHYDE

Energy Technology Data Exchange (ETDEWEB)

Kebukawa, Yoko; Cody, George D. [Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015 (United States); David Kilcoyne, A. L., E-mail: ykebukawa@ciw.edu, E-mail: yoko@ep.sci.hokudai.ac.jp [Advanced Light Source, Lawrence Berkeley National Laboratory, Mail Stop 7R0222, 1 Cyclotron Road, Berkeley, CA 94720 (United States)

2013-07-01

Polymerization of interstellar formaldehyde, first through the formose reaction and then through subsequent condensation reactions, provides a plausible explanation for how abundant and highly chemically complex organic solids may have come to exist in primitive solar system objects. In order to gain better insight on the reaction, a systematic study of the relationship of synthesis temperature with resultant molecular structure was performed. In addition, the effect of the presence of ammonia on the reaction rate and molecular structure of the product was studied. The synthesized formaldehyde polymer is directly compared to chondritic insoluble organic matter (IOM) isolated from primitive meteorites using solid-state {sup 13}C nuclear magnetic resonance, Fourier transform infrared, and X-ray absorption near edge structure spectroscopy. The molecular structure of the formaldehyde polymer is shown to exhibit considerable similarity at the functional group level with primitive chondritic IOM. The addition of ammonia to the solution enhances the rate of polymerization reaction at lower temperatures and results in substantial incorporation of nitrogen into the polymer. Morphologically, the formaldehyde polymer exists as submicron to micron-sized spheroidal particles and spheroidal particle aggregates that bare considerable similarity to the organic nanoglobules commonly observed in chondritic IOM. These spectroscopic and morphological data support the hypothesis that IOM in chondrites and refractory organic carbon in comets may have formed through the polymerization of interstellar formaldehyde after planetesimal accretion, in the presence of liquid water, early in the history of the solar system.

Exploring the Potential Formation of Organic Solids in Chondrites and Comets through Polymerization of Interstellar Formaldehyde

Science.gov (United States)

Kebukawa, Yoko; Kilcoyne, A. L. David; Cody, George D.

2013-07-01

Polymerization of interstellar formaldehyde, first through the formose reaction and then through subsequent condensation reactions, provides a plausible explanation for how abundant and highly chemically complex organic solids may have come to exist in primitive solar system objects. In order to gain better insight on the reaction, a systematic study of the relationship of synthesis temperature with resultant molecular structure was performed. In addition, the effect of the presence of ammonia on the reaction rate and molecular structure of the product was studied. The synthesized formaldehyde polymer is directly compared to chondritic insoluble organic matter (IOM) isolated from primitive meteorites using solid-state 13C nuclear magnetic resonance, Fourier transform infrared, and X-ray absorption near edge structure spectroscopy. The molecular structure of the formaldehyde polymer is shown to exhibit considerable similarity at the functional group level with primitive chondritic IOM. The addition of ammonia to the solution enhances the rate of polymerization reaction at lower temperatures and results in substantial incorporation of nitrogen into the polymer. Morphologically, the formaldehyde polymer exists as submicron to micron-sized spheroidal particles and spheroidal particle aggregates that bare considerable similarity to the organic nanoglobules commonly observed in chondritic IOM. These spectroscopic and morphological data support the hypothesis that IOM in chondrites and refractory organic carbon in comets may have formed through the polymerization of interstellar formaldehyde after planetesimal accretion, in the presence of liquid water, early in the history of the solar system.

Subcritical-Water Extraction of Organics from Solid Matrices

Science.gov (United States)

Amashukeli, Xenia; Grunthaner, Frank; Patrick, Steven; Kirby, James; Bickler, Donald; Willis, Peter; Pelletier, Christine; Bryson, Charles

2009-01-01

An apparatus for extracting organic compounds from soils, sands, and other solid matrix materials utilizes water at subcritical temperature and pressure as a solvent. The apparatus, called subcritical water extractor (SCWE), is a prototype of subsystems of future instrumentation systems to be used in searching for organic compounds as signs of past or present life on Mars. An aqueous solution generated by an apparatus like this one can be analyzed by any of a variety of established chromatographic or spectroscopic means to detect the dissolved organic compound( s). The apparatus can be used on Earth: indeed, in proof-of-concept experiments, SCWE was used to extract amino acids from soils of the Atacama Desert (Chile), which was chosen because the dryness and other relevant soil conditions there approximate those on Mars. The design of the apparatus is based partly on the fact that the relative permittivity (also known as the dielectric constant) of liquid water varies with temperature and pressure. At a temperature of 30 C and a pressure of 0.1 MPa, the relative permittivity of water is 79.6, due to the strong dipole-dipole electrostatic interactions between individual molecular dipoles. As the temperature increases, increasing thermal energy causes increasing disorientation of molecular dipoles, with a consequent decrease in relative permittivity. For example, water at a temperature of 325 C and pressure of 20 MPa has a relative permittivity of 17.5, which is similar to the relative permittivities of such nonpolar organic solvents as 1-butanol (17.8). In the operation of this apparatus, the temperature and pressure of water are adjusted so that the water can be used in place of commonly used organic solvents to extract compounds that have dissimilar physical and chemical properties.

A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid

Energy Technology Data Exchange (ETDEWEB)

Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com; Ahmed, Shafkat; Morshed, A. K. M. M. [Department of Mechanical Engineering Bangladesh University of Engineering and Technology (BUET) Dhaka (Bangladesh)

2016-07-12

Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass in the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.

Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum

International Nuclear Information System (INIS)

Martin, Richard L.; Kress, Joel D.; Campbell, I. H.; Smith, D. L.

2000-01-01

We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to investigate the excited state electronic properties of molecular tris-(8-hydroxyquinolate)-aluminum, Alq. The calculated molecular results are compared with measurements on dense solid-state films of Alq. We specifically consider: the optical absorption spectrum near the fundamental absorption threshold, the ionization potential, the single-particle energy gap, the static dielectric constant, and the electric-field dependence of the electron mobility. We find that the molecular calculations can describe the optical absorption spectrum near the fundamental absorption threshold without significant corrections for solid-state effects. The energies of the triplet excited states are computed and the lowest triplet is found to lie 0.64 eV below the lowest excited singlet state. In contrast, large dielectric corrections must be included for the molecular calculations to describe the ionization potential and single-particle energy gap. When these dielectric corrections are made, using the calculated molecular polarizability, which accurately gives the measured static dielectric constant, both the ionization potential and single-particle energy gap are well described. The calculated molecular dipole moment can be used to interpret the electric-field dependence of the electron mobility. The solid-state properties, determined from the molecular calculations, are then used in a device model to describe the measured current-voltage characteristics in Alq diodes. (c) 2000 The American Physical Society

Temperature effects on multiphase reactions of organic molecular markers: A modeling study

Science.gov (United States)

Pratap, Vikram; Chen, Ying; Yao, Guangming; Nakao, Shunsuke

2018-04-01

Various molecular markers are used in source apportionment studies. In early studies, molecular markers were assumed to be inert. However, recent studies suggest that molecular markers can decay rapidly through multiphase reactions, which makes interpretation of marker measurements challenging. This study presents a simplified model to account for the effects of temperature and relative humidity on the lifetime of molecular markers through a shift in gas-particle partitioning as well as a change in viscosity of the condensed phase. As a model case, this study examines the stability of levoglucosan, a key marker species of biomass burning, over a wide temperature range relevant to summertime and wintertime. Despite the importance of wood combustion for space heating in winter, the lifetime of levoglucosan in wintertime is not well understood. The model predicts that in low-temperature conditions, levoglucosan predominantly remains in the particle phase, and therefore its loss due to gas-phase oxidation reactions is significantly reduced. Furthermore, the movement of the levoglucosan from the bulk of the particle to the particle surface is reduced due to low diffusivity in the semi-solid state. The simplified model developed in this study reasonably reproduces upper and lower bounds of the lifetime of levoglucosan investigated in previous studies. The model results show that the levoglucosan depletion after seven days reduces significantly from ∼98% at 25 °C to marker (lifetime > 1 week) even at 60% relative humidity irrespective of the assumed fragility parameter D that controls estimated diffusivity. The model shows that lifetime of an organic molecular marker strongly depends on assumed D especially when a semi-volatile marker is in semi-solid organic aerosol.

Antiphospholipid syndrome, antiphospholipid antibodies and solid organ transplantation.

Science.gov (United States)

González-Moreno, J; Callejas-Rubio, J L; Ríos-Fernández, R; Ortego-Centeno, N

2015-11-01

Antiphospholipid syndrome is considered a high risk factor for any kind of surgery. Considering that all solid organ transplants are critically dependent on the patency of vascular anastomosis, there is much concern about the consequences this pro-thrombotic condition may have on transplantation. Relatively little information is available in the literature assessing the real risk that antiphospholipid syndrome or the presence of antiphospholipid antibodies represent in solid organ transplantation. The aim of this article is to review the literature related to transplantation of solid organs in patients diagnosed with antiphospholipid syndrome or patients with positive antiphospholipid antibodies. © The Author(s) 2015.

Porous Organic Nanolayers for Coating of Solid-state Devices

Science.gov (United States)

2011-01-01

Background Highly hydrophobic surfaces can have very low surface energy and such low surface energy biological interfaces can be obtained using fluorinated coatings on surfaces. Deposition of biocompatible organic films on solid-state surfaces is attained with techniques like plasma polymerization, biomineralization and chemical vapor deposition. All these require special equipment or harsh chemicals. This paper presents a simple vapor-phase approach to directly coat solid-state surfaces with biocompatible films without any harsh chemical or plasma treatment. Hydrophilic and hydrophobic monomers were used for reaction and deposition of nanolayer films. The monomers were characterized and showed a very consistent coating of 3D micropore structures. Results The coating showed nano-textured surface morphology which can aid cell growth and provide rich molecular functionalization. The surface properties of the obtained film were regulated by varying monomer concentrations, reaction time and the vacuum pressure in a simple reaction chamber. Films were characterized by contact angle analysis for surface energy and with profilometer to measure the thickness. Fourier Transform Infrared Spectroscopy (FTIR) analysis revealed the chemical composition of the coated films. Variations in the FTIR results with respect to different concentrations of monomers showed the chemical composition of the resulting films. Conclusion The presented approach of vapor-phase coating of solid-state structures is important and applicable in many areas of bio-nano interface development. The exposure of coatings to the solutions of different pH showed the stability of the coatings in chemical surroundings. The organic nanocoating of films can be used in bio-implants and many medical devices. PMID:21569579

Porous Organic Nanolayers for Coating of Solid-state Devices

Directory of Open Access Journals (Sweden)

Asghar Waseem

2011-05-01

Full Text Available Abstract Background Highly hydrophobic surfaces can have very low surface energy and such low surface energy biological interfaces can be obtained using fluorinated coatings on surfaces. Deposition of biocompatible organic films on solid-state surfaces is attained with techniques like plasma polymerization, biomineralization and chemical vapor deposition. All these require special equipment or harsh chemicals. This paper presents a simple vapor-phase approach to directly coat solid-state surfaces with biocompatible films without any harsh chemical or plasma treatment. Hydrophilic and hydrophobic monomers were used for reaction and deposition of nanolayer films. The monomers were characterized and showed a very consistent coating of 3D micropore structures. Results The coating showed nano-textured surface morphology which can aid cell growth and provide rich molecular functionalization. The surface properties of the obtained film were regulated by varying monomer concentrations, reaction time and the vacuum pressure in a simple reaction chamber. Films were characterized by contact angle analysis for surface energy and with profilometer to measure the thickness. Fourier Transform Infrared Spectroscopy (FTIR analysis revealed the chemical composition of the coated films. Variations in the FTIR results with respect to different concentrations of monomers showed the chemical composition of the resulting films. Conclusion The presented approach of vapor-phase coating of solid-state structures is important and applicable in many areas of bio-nano interface development. The exposure of coatings to the solutions of different pH showed the stability of the coatings in chemical surroundings. The organic nanocoating of films can be used in bio-implants and many medical devices.

Organic-based molecular switches for molecular electronics.

Science.gov (United States)

Fuentes, Noelia; Martín-Lasanta, Ana; Alvarez de Cienfuegos, Luis; Ribagorda, Maria; Parra, Andres; Cuerva, Juan M

2011-10-05

In a general sense, molecular electronics (ME) is the branch of nanotechnology which studies the application of molecular building blocks for the fabrication of electronic components. Among the different types of molecules, organic compounds have been revealed as promising candidates for ME, due to the easy access, great structural diversity and suitable electronic and mechanical properties. Thanks to these useful capabilities, organic molecules have been used to emulate electronic devices at the nanoscopic scale. In this feature article, we present the diverse strategies used to develop organic switches towards ME with special attention to non-volatile systems.

Use of molecular beams for the analysis of liquid and solid organic compounds

International Nuclear Information System (INIS)

Devienne, F.M.; Giroud, Josiane.

1975-01-01

The chemical composition of every solid can be determined by the M.B.S.A. method (Molecular Beam Surface Analysis). The method was used to analyze deposits on a filter paper, obtained by evaporation of a liquid solution, as well a liquid films with very low evaporation rate (dioctyl-azelate for instance). The S.C.I.C. method (Separation of Ions by Collision) was used to know exactly the composition of ions of fixed mass, separated by an electromagnet. The separated ions collide a target gas (helium or argon); apart of them are dissociated and the composition and structure of the primary ions can be deduced from the kinetic energy of the dissociated ions. Results obtained from such analysis of a thin film of baryum acetate on a platinum substrate are given [fr

Graft microvascular disease in solid organ transplantation.

Science.gov (United States)

Jiang, Xinguo; Sung, Yon K; Tian, Wen; Qian, Jin; Semenza, Gregg L; Nicolls, Mark R

2014-08-01

Alloimmune inflammation damages the microvasculature of solid organ transplants during acute rejection. Although immunosuppressive drugs diminish the inflammatory response, they do not directly promote vascular repair. Repetitive microvascular injury with insufficient regeneration results in prolonged tissue hypoxia and fibrotic remodeling. While clinical studies show that a loss of the microvascular circulation precedes and may act as an initiating factor for the development of chronic rejection, preclinical studies demonstrate that improved microvascular perfusion during acute rejection delays and attenuates tissue fibrosis. Therefore, preservation of a functional microvasculature may represent an effective therapeutic strategy for preventing chronic rejection. Here, we review recent advances in our understanding of the role of the microvasculature in the long-term survival of transplanted solid organs. We also highlight microvessel-centered therapeutic strategies for prolonging the survival of solid organ transplants.

Molecular signatures in femtosecond laser-induced organic plasmas: comparison with nanosecond laser ablation.

Science.gov (United States)

Serrano, Jorge; Moros, Javier; Laserna, J Javier

2016-01-28

During the last few years, laser-induced breakdown spectroscopy (LIBS) has evolved significantly in the molecular sensing area through the optical monitoring of emissions from organic plasmas. Large efforts have been made to study the formation pathways of diatomic radicals as well as their connections with the bonding framework of molecular solids. Together with the structural and chemical-physical properties of molecules, laser ablation parameters seem to be closely tied to the observed spectral signatures. This research focuses on evaluating the impact of laser pulse duration on the production of diatomic species that populate plasmas of organic materials. Differences in relative intensities of spectral signatures from the plasmas of several organic molecules induced in femtosecond (fs) and nanosecond (ns) ablation regimes have been studied. Beyond the abundance and origin of diatomic radicals that seed the plasma, findings reveal the crucial role of the ablation regime in the breakage pattern of the molecule. The laser pulse duration dictates the fragments and atoms resulting from the vaporized molecules, promoting some formation routes at the expense of other paths. The larger amount of fragments formed by fs pulses advocates a direct release of native bonds and a subsequent seeding of the plasma with diatomic species. In contrast, in the ns ablation regime, the atomic recombinations and single displacement processes dominate the contribution to diatomic radicals, as long as atomization of molecules prevails over their progressive decomposition. Consequently, fs-LIBS better reflects correlations between strengths of emissions from diatomic species and molecular structure as compared to ns-LIBS. These new results entail a further step towards the specificity in the analysis of molecular solids by fs-LIBS.

Rib fractures and their association With solid organ injury: higher rib fractures have greater significance for solid organ injury screening.

Science.gov (United States)

Rostas, Jack W; Lively, Timothy B; Brevard, Sidney B; Simmons, Jon D; Frotan, Mohammad A; Gonzalez, Richard P

2017-04-01

The purpose of this study was to identify patients with rib injuries who were at risk for solid organ injury. A retrospective chart review was performed of all blunt trauma patients with rib fractures during the period from July 2007 to July 2012. Data were analyzed for association of rib fractures and solid organ injury. In all, 1,103 rib fracture patients were identified; 142 patients had liver injuries with 109 (77%) associated right rib fractures. Right-sided rib fractures with highest sensitivity for liver injury were middle rib segment (5 to 8) and lower segment (9 to 12) with liver injury sensitivities of 68% and 43%, respectively (P rib fractures. Left middle segment rib fractures and lower segment rib fractures had sensitivities of 80% and 63% for splenic injury, respectively (P Rib fractures higher in the thoracic cage have significant association with solid organ injury. Using rib fractures from middle plus lower segments as indication for abdominal screening will significantly improve rib fracture sensitivity for identification of solid organ injury. Copyright © 2016 Elsevier Inc. All rights reserved.

Some considerations on the current debate about typing resolution in solid organ transplantation.

Science.gov (United States)

Vogiatzi, Paraskevi

2016-01-01

The shortage of suitable organs and achieved tolerance are uncontested main concerns in transplantation. Long waiting lists for deceased donors and limited numbers of living donors are the current scenarios. Kidney grafts from living donors have better overall survival compared to cadaveric and require less aggressive immunosuppressive regimens. The human leukocyte antigen (HLA) labs have the key role to test the recipient and donors compatibility based on typing and antibody profile. The current standard molecular procedure in solid organ transplantation is low-resolution typing, at the antigen level. In this commentary, the merits of high versus low degree of typing resolution in solid organ transplantation are discussed. Critical questions and reasons to bring high-resolution typing as a routine test in health system are considered. Specifically, with the introduction of the next-generation sequencing (NGS) in HLA, the pros and cons in living donation and benefits after deceased donation are critically evaluated. NGS has the potential to improve the transplant rates and the overall graft survival. Alternative strategies to increase in demanding the number of transplants are briefly highlighted.

Molecular tailoring of solid surfaces

Energy Technology Data Exchange (ETDEWEB)

Evenson, Simon Alan

1997-07-01

The overall performance of a material can be dramatically improved by tailoring its surface at the molecular level. The aim of this project was to develop a universal technique for attaching dendrimers (well-defined, nanoscale, functional polymers) and Jeffamines (high molecular weight polymer chains) to the surface of any shaped solid substrate. This desire for controlled functionalization is ultimately driven by the need to improve material compatibility in various biomedical applications. Atomic force microscopy (AFM) was used initially to study the packing and structure of Langmuir-Blodgett films on surfaces, and subsequently resulted in the first visualization of individual, spherically shaped, nanoscopic polyamidoamine dendrimers. The next goal was to develop a methodology for attaching such macromolecules to inert surfaces. Thin copolymer films were deposited onto solid substrates to produce materials with a fixed concentration of surface anhydride groups. Vapor-phase functionalization reactions were then carried out with trifluorinated amines to confirm the viability of this technique to bond molecules to surfaces. Finally, pulsed plasma polymerization of maleic anhydride took this approach one stage further, by forming well-adhered polymer films containing a predetermined concentration of reactive anhydride groups. Subsequent functionalization reactions led to the secure attachment of dendrimers and Jeffamines at any desired packing density. An alternative route to biocompatibilization used 1,2-ethanedithiol to yield thiolated surfaces containing very high polymeric sulfur : carbon ratios. (author)

Molecular tailoring of solid surfaces

International Nuclear Information System (INIS)

Evenson, Simon Alan

1997-01-01

The overall performance of a material can be dramatically improved by tailoring its surface at the molecular level. The aim of this project was to develop a universal technique for attaching dendrimers (well-defined, nanoscale, functional polymers) and Jeffamines (high molecular weight polymer chains) to the surface of any shaped solid substrate. This desire for controlled functionalization is ultimately driven by the need to improve material compatibility in various biomedical applications. Atomic force microscopy (AFM) was used initially to study the packing and structure of Langmuir-Blodgett films on surfaces, and subsequently resulted in the first visualization of individual, spherically shaped, nanoscopic polyamidoamine dendrimers. The next goal was to develop a methodology for attaching such macromolecules to inert surfaces. Thin copolymer films were deposited onto solid substrates to produce materials with a fixed concentration of surface anhydride groups. Vapor-phase functionalization reactions were then carried out with trifluorinated amines to confirm the viability of this technique to bond molecules to surfaces. Finally, pulsed plasma polymerization of maleic anhydride took this approach one stage further, by forming well-adhered polymer films containing a predetermined concentration of reactive anhydride groups. Subsequent functionalization reactions led to the secure attachment of dendrimers and Jeffamines at any desired packing density. An alternative route to biocompatibilization used 1,2-ethanedithiol to yield thiolated surfaces containing very high polymeric sulfur : carbon ratios. (author)

Through-furnace for burning solid organic substances

International Nuclear Information System (INIS)

Kemmler, G.; Schlich, E.

1984-01-01

The through-furnace for burning radio-active organic solid waste consists of a reaction pipe heated from the outside, an input device and an output device. A solid pump is used as the input device, which has a common longitudinal axis with the reaction pipe. The reaction pipe is widened in the transport direction of the combustion pipe, where the angle between the longitudinal axis and the pipe wall is 0.5 to 5 0 . The pipe wall is wholely or partially permeable to gas. The thermal treatment of the solid organic substances can occur by combustion or by pyrohydrolysis or pyrolysis in the through-furnace. (orig./HP) [de

An investigation of problematic solids in oil sands processing : separation and characterization of organic matter strongly bound to oil sands solids

Energy Technology Data Exchange (ETDEWEB)

McCracken, T.; Woods, J.R.; Kung, J.; Fu, D.; Kingston, D.; Kotlyar, L.S. [National Research Council of Canada, Ottawa, ON (Canada). Inst. for Chemical Process and Environmental Technology; Sparks, B.D. [V. Bede Technical Associates, Ottawa, ON (Canada)

2009-07-01

Some of the solid fractions in Athabasca oilsands are associated with strongly bound organic matter that is insoluble in toluene, a solvent commonly used to extract bitumen. The presence of toluene insoluble organic matter (TIOM) increases oil wettability of solids which may adversely affect the release of bitumen from the oilsands. Some of the solid material from the coking operation may be carried over to downstream operations where it can cause fouling. This study used supercritical fluid extraction with methanol to remove TIOM from oilsands after extraction of bitumen by toluene. The methanol extract (ME) is soluble in toluene and was analyzed. Results were compared with corresponding bitumen fractions prepared using a modified HPLC SARA separation technique. Number average molecular weights for the ME were similar to those for resins separated from bitumen. The study also showed that the number of alkyl substituents on aromatic ring systems and the lengths of paraffinic straight chains for resins and ME samples were similar, with only minor differences in terms of H/C atomic ratios and aromaticities. The ME was more polar than the resin and asphaltene fractions, which may explain the selective adsorption of this fraction. tabs., figs.

Molecularly imprinted solid-phase extraction in the analysis of agrochemicals.

Science.gov (United States)

Yi, Ling-Xiao; Fang, Rou; Chen, Guan-Hua

2013-08-01

The molecular imprinting technique is a highly predeterminative recognition technology. Molecularly imprinted polymers (MIPs) can be applied to the cleanup and preconcentration of analytes as the selective adsorbent of solid-phase extraction (SPE). In recent years, a new type of SPE has formed, molecularly imprinted polymer solid-phase extraction (MISPE), and has been widely applied to the extraction of agrochemicals. In this review, the mechanism of the molecular imprinting technique and the methodology of MIP preparations are explained. The extraction modes of MISPE, including offline and online, are discussed, and the applications of MISPE in the analysis of agrochemicals such as herbicides, fungicides and insecticides are summarized. It is concluded that MISPE is a powerful tool to selectively isolate agrochemicals from real samples with higher extraction and cleanup efficiency than commercial SPE and that it has great potential for broad applications.

The contribution of solid-state NMR spectroscopy to understanding biomineralization: Atomic and molecular structure of bone

Science.gov (United States)

Duer, Melinda J.

2015-04-01

Solid-state NMR spectroscopy has had a major impact on our understanding of the structure of mineralized tissues, in particular bone. Bone exemplifies the organic-inorganic composite structure inherent in mineralized tissues. The organic component of the extracellular matrix in bone is primarily composed of ordered fibrils of collagen triple-helical molecules, in which the inorganic component, calcium phosphate particles, composed of stacks of mineral platelets, are arranged around the fibrils. This perspective argues that key factors in our current structural model of bone mineral have come about through NMR spectroscopy and have yielded the primary information on how the mineral particles interface and bind with the underlying organic matrix. The structure of collagen within the organic matrix of bone or any other structural tissue has yet to be determined, but here too, this perspective shows there has been real progress made through application of solid-state NMR spectroscopy in conjunction with other techniques. In particular, NMR spectroscopy has highlighted the fact that even within these structural proteins, there is considerable dynamics, which suggests that one should be cautious when using inherently static structural models, such as those arising from X-ray diffraction analyses, to gain insight into molecular roles. It is clear that the NMR approach is still in its infancy in this area, and that we can expect many more developments in the future, particularly in understanding the molecular mechanisms of bone diseases and ageing.

Clostridium difficile infection in solid organ transplant recipients.

Science.gov (United States)

Nanayakkara, Deepa; Nanda, Neha

2017-08-01

Clostridium difficile infection (CDI) is a major healthcare-associated infection that causes significant morbidity and an economic impact in the United States. In this review, we provide an overview of Clostridium difficile infection in solid organ transplant recipients with an emphasis on recent literature. C. difficile in solid organ transplant population has unique risk factors. Fecal microbiota transplantation has shown favorable results in treatment of recurrent C. difficile in this population. Preliminary data from animal studies suggests excellent efficacy with immunization against C. difficile toxins. Over the last decade, number of individuals receiving solid organ transplants has increased exponentially making peri-transplant complications a common occurrence.C. difficile is a frequent cause of morbidity in solid organ transplant recipients. Early and accurate diagnosis of C. difficile requires a stepwise approach. Differentiating between asymptomatic carriage and infection is a diagnostic challenge. Microbial diversity is inversely proportional to risk of C. difficile infection. Antimicrobial stewardship programs help to retain microbial diversity in individuals susceptible to CDI. Recurrent or relapsing C. difficile infection require fecal microbiota transplantation for definitive cure.

Selective Nonoperative Management of Penetrating Abdominal Solid Organ Injuries

Science.gov (United States)

Demetriades, Demetrios; Hadjizacharia, Pantelis; Constantinou, Costas; Brown, Carlos; Inaba, Kenji; Rhee, Peter; Salim, Ali

2006-01-01

Objective: To assess the feasibility and safety of selective nonoperative management in penetrating abdominal solid organ injuries. Background: Nonoperative management of blunt abdominal solid organ injuries has become the standard of care. However, routine surgical exploration remains the standard practice for all penetrating solid organ injuries. The present study examines the role of nonoperative management in selected patients with penetrating injuries to abdominal solid organs. Patients and Methods: Prospective, protocol-driven study, which included all penetrating abdominal solid organ (liver, spleen, kidney) injuries admitted to a level I trauma center, over a 20-month period. Patients with hemodynamic instability, peritonitis, or an unevaluable abdomen underwent an immediate laparotomy. Patients who were hemodynamically stable and had no signs of peritonitis were selected for further CT scan evaluation. In the absence of CT scan findings suggestive of hollow viscus injury, the patients were observed with serial clinical examinations, hemoglobin levels, and white cell counts. Patients with left thoracoabdominal injuries underwent elective laparoscopy to rule out diaphragmatic injury. Outcome parameters included survival, complications, need for delayed laparotomy in observed patients, and length of hospital stay. Results: During the study period, there were 152 patients with 185 penetrating solid organ injuries. Gunshot wounds accounted for 70.4% and stab wounds for 29.6% of injuries. Ninety-one patients (59.9%) met the criteria for immediate operation. The remaining 61 (40.1%) patients were selected for CT scan evaluation. Forty-three patients (28.3% of all patients) with 47 solid organ injuries who had no CT scan findings suspicious of hollow viscus injury were selected for clinical observation and additional laparoscopy in 2. Four patients with a “blush” on CT scan underwent angiographic embolization of the liver. Overall, 41 patients (27

Neutron cross sections of cryogenic materials: a synthetic kernel for molecular solids

International Nuclear Information System (INIS)

Granada, J.R.; Gillette, V.H.; Petriw, S.; Cantargi, F.; Pepe, M.E.; Sbaffoni, M.M.

2004-01-01

A new synthetic scattering function aimed at the description of the interaction of thermal neutrons with molecular solids has been developed. At low incident neutron energies, both lattice modes and molecular rotations are specifically accounted for, through an expansion of the scattering law in few phonon terms. Simple representations of the molecular dynamical modes are used, in order to produce a fairly accurate description of neutron scattering kernels and cross sections with a minimum set of input data. As the neutron energies become much larger than that corresponding to the characteristic Debye temperature and to the rotational energies of the molecular solid, the 'phonon formulation' transforms into the traditional description for molecular gases. (orig.)

Molecular self-assembly approaches for supramolecular electronic and organic electronic devices

Science.gov (United States)

Yip, Hin-Lap

Molecular self-assembly represents an efficient bottom-up strategy to generate structurally well-defined aggregates of semiconducting pi-conjugated materials. The capability of tuning the chemical structures, intermolecular interactions and nanostructures through molecular engineering and novel materials processing renders it possible to tailor a large number of unprecedented properties such as charge transport, energy transfer and light harvesting. This approach does not only benefit traditional electronic devices based on bulk materials, but also generate a new research area so called "supramolecular electronics" in which electronic devices are built up with individual supramolecular nanostructures with size in the sub-hundred nanometers range. My work combined molecular self-assembly together with several novel materials processing techniques to control the nucleation and growth of organic semiconducting nanostructures from different type of pi-conjugated materials. By tailoring the interactions between the molecules using hydrogen bonds and pi-pi stacking, semiconducting nanoplatelets and nanowires with tunable sizes can be fabricated in solution. These supramolecular nanostructures were further patterned and aligned on solid substrates through printing and chemical templating methods. The capability to control the different hierarchies of organization on surface provides an important platform to study their structural-induced electronic properties. In addition to using molecular self-assembly to create different organic nanostructures, functional self-assembled monolayer (SAM) formed by spontaneous chemisorption on surfaces was used to tune the interfacial property in organic solar cells. Devices showed dramatically improved performance when appropriate SAMs were applied to optimize the contact property for efficiency charge collection.

A Quantitative Property-Property Relationship for the Internal Diffusion Coefficients of Organic Compounds in Solid Materials

DEFF Research Database (Denmark)

Huang, Lei; Fantke, Peter; Jolliet, Olivier

2017-01-01

of chemical-material combinations. This paper develops and evaluates a quantitative property-property relationship (QPPR) to predict diffusion coefficients for a wide range of organic chemicals and materials. We first compiled a training dataset of 1103 measured diffusion coefficients for 158 chemicals in 32......Indoor releases of organic chemicals encapsulated in solid materials are major contributors to human exposures and are directly related to the internal diffusion coefficient in solid materials. Existing correlations to estimate the diffusion coefficient are only valid for a limited number...... consolidated material types. Following a detailed analysis of the temperature influence, we developed a multiple linear regression model to predict diffusion coefficients as a function of chemical molecular weight (MW), temperature, and material type (adjusted R2 of 0.93). The internal validations showed...

Solid organ fabrication: comparison of decellularization to 3D bioprinting.

Science.gov (United States)

Jung, Jangwook P; Bhuiyan, Didarul B; Ogle, Brenda M

2016-01-01

Solid organ fabrication is an ultimate goal of Regenerative Medicine. Since the introduction of Tissue Engineering in 1993, functional biomaterials, stem cells, tunable microenvironments, and high-resolution imaging technologies have significantly advanced efforts to regenerate in vitro culture or tissue platforms. Relatively simple flat or tubular organs are already in (pre)clinical trials and a few commercial products are in market. The road to more complex, high demand, solid organs including heart, kidney and lung will require substantive technical advancement. Here, we consider two emerging technologies for solid organ fabrication. One is decellularization of cadaveric organs followed by repopulation with terminally differentiated or progenitor cells. The other is 3D bioprinting to deposit cell-laden bio-inks to attain complex tissue architecture. We reviewed the development and evolution of the two technologies and evaluated relative strengths needed to produce solid organs, with special emphasis on the heart and other tissues of the cardiovascular system.

Current Trends in the Management of Blunt Solid Organ Injuries.

Science.gov (United States)

Taviloglu, Korhan; Yanar, Hakan

2009-04-01

The management of patients with solid organ injuries has changed since the introduction of technically advanced imaging tools, such as ultrasonography and multiple scan computerized tomography, interventional radiological techniques and modern intensive care units. In spite of this development in the management of these patients, major solid organ traumas can still be challenging. There has been great improvement in the non-operative management (NOM) of intra-abdominal solid organ injury in recent decades. In most cases treatment of injuries has shifted from early surgical treatment to NOM.

Intra-abdominal solid organ injuries: an enhanced management algorithm.

Science.gov (United States)

Kokabi, Nima; Shuaib, Waqas; Xing, Minzhi; Harmouche, Elie; Wilson, Kenneth; Johnson, Jamlik-Omari; Khosa, Faisal

2014-11-01

The organ injury scale grading system proposed by the American Association for the Surgery of Trauma provides guidelines for operative versus nonoperative management in solid organ injuries; however, major shortcomings of the American Association for the Surgery of Trauma injury scale may become apparent with low-grade injuries, in which conservative management may fail. Nonoperative management of common intra-abdominal solid organ injuries relies increasingly on computed tomographic findings and other clinical factors, including patient age, presence of concurrent injuries, and serial clinical assessments. Familiarity with characteristic imaging features is essential for the prompt diagnosis and appropriate treatment of blunt abdominal trauma. In this pictorial essay, the spectrum of the American Association for the Surgery of Trauma organ injury scale grading system is illustrated, and a multidisciplinary management algorithm for common intra-abdominal solid organ injuries is proposed. Copyright © 2014 Canadian Association of Radiologists. Published by Elsevier Inc. All rights reserved.

Ultrafast Electron Transfer at Organic Semiconductor Interfaces: Importance of Molecular Orientation

KAUST Repository

Ayzner, Alexander L.

2015-01-02

© 2014 American Chemical Society. Much is known about the rate of photoexcited charge generation in at organic donor/acceptor (D/A) heterojunctions overaged over all relative arrangements. However, there has been very little experimental work investigating how the photoexcited electron transfer (ET) rate depends on the precise relative molecular orientation between D and A in thin solid films. This is the question that we address in this work. We find that the ET rate depends strongly on the relative molecular arrangement: The interface where the model donor compound copper phthalocyanine is oriented face-on with respect to the fullerene C60 acceptor yields a rate that is approximately 4 times faster than that of the edge-on oriented interface. Our results suggest that the D/A electronic coupling is significantly enhanced in the face-on case, which agrees well with theoretical predictions, underscoring the importance of controlling the relative interfacial molecular orientation.

Ultrafast Electron Transfer at Organic Semiconductor Interfaces: Importance of Molecular Orientation

KAUST Repository

Ayzner, Alexander L.; Nordlund, Dennis; Kim, Do-Hwan; Bao, Zhenan; Toney, Michael F.

2015-01-01

© 2014 American Chemical Society. Much is known about the rate of photoexcited charge generation in at organic donor/acceptor (D/A) heterojunctions overaged over all relative arrangements. However, there has been very little experimental work investigating how the photoexcited electron transfer (ET) rate depends on the precise relative molecular orientation between D and A in thin solid films. This is the question that we address in this work. We find that the ET rate depends strongly on the relative molecular arrangement: The interface where the model donor compound copper phthalocyanine is oriented face-on with respect to the fullerene C60 acceptor yields a rate that is approximately 4 times faster than that of the edge-on oriented interface. Our results suggest that the D/A electronic coupling is significantly enhanced in the face-on case, which agrees well with theoretical predictions, underscoring the importance of controlling the relative interfacial molecular orientation.

Molecular Understanding of Organic Solar Cells: The Challenges

KAUST Repository

Brédas, Jean-Luc

2009-11-17

(Figure presented) Our objective in this Account is 3-fold. First, we provide an overview of the optical and electronic processes that take place in a solid-state organic solar cell, which we define as a cell in which the semiconducting materials between the electrodes are organic, be them polymers, oligomers, or small molecules; this discussion is also meant to set the conceptual framework in which many of the contributions to this Special Issue on Photovoltaics can We viewed. We successively turn our attention to (i) optical absorption and exciton formation, (ii) exciton migration to the donor - acceptor interface, (iii) exciton dissociation into charge carriers, resulting in the appearance of holes in the donor and electrons in the acceptor, (iv) charge-carrier mobility, and (v) charge collection at the electrodes. For each of these processes, we also describe the theoretical challenges that need to be overcome to gain a comprehensive understanding at the molecular level. Finally, we highlight recent theoretical advances, in particular regarding the determination of the energetics and dynamics at organic - organic interfaces, and underline that the right balance needs to be found for the optimization of material parameters that often result in opposite effects on the photovoltaic performance. © 2009 American Chemical Society.

A quasimechanism of melt acceleration in the thermal decomposition of crystalline organic solids

Energy Technology Data Exchange (ETDEWEB)

Henson, Bryan F [Los Alamos National Laboratory

2009-01-01

It has been know for half a century that many crystalline organic solids undergo an acceleration in the rate of thermal decomposition as the melting temperature is approached. This acceleration terminates at the melting point, exhibiting an Arrhenius-like temperature dependence in the faster decomposition rate from the liquid phase. This observation has been modeled previously using various premelting behaviors based on e.g. freezing point depression induced by decomposition products or solvent impurities. These models do not, however, indicate a mechanism for liquid formation and acceleration which is an inherent function of the bulk thermodynamics of the molecule. Here we show that such an inherent thermodynamic mechanism for liquid formation exists in the form of the so-called quasi-liquid layer at the solid surface. We explore a kinetic mechanism which describes the acceleration of rate and is a function of the free energies of sublimation and vaporization. We construct a differential rate law from these thermodynamic free energies and a normalized progress variable. We further construct a reduced variable formulation of the model which is a simple function of the metastable liquid activity below the melting point, and show that it is applicable to the observed melt acceleration in several common organic crystalline solids. A component of the differential rate law, zero order in the progress variable, is shown to be proportional to the thickness of the quasiliquid layer predicted by a recent thermodynamic theory for this phenomenon. This work therefore serves not only to provide new insight into thermal decomposition in a broad class or organic crystalline solids, but also further validates the underlying thermodynamic nature of the phenomenon of liquid formation on the molecular surface at temperatures below the melting point.

Molecular dynamics study of atomic displacements in disordered solid alloys

Science.gov (United States)

Puzyrev, Yevgeniy S.

The effects of atomic displacements on the energetics of alloys plays important role in the determining the properties of alloys. We studied the atomic displacements in disordered solid alloys using molecular dynamics and Monte-Carlo methods. The diffuse scattering of pure materials, copper, gold, nickel, and palladium was calculated. The experimental data for pure Cu was obtained from diffuse scattering intensity of synchrotron x-ray radiation. The comparison showed the advantages of molecular dynamics method for calculating the atomic displacements in solid alloys. The individual nearest neighbor separations were calculated for Cu 50Au50 alloy and compared to the result of XAFS experiment. The molecular dynamics method provided theoretical predictions of nearest neighbor pair separations in other binary alloys, Cu-Pd and Cu-Al for wide range of the concentrations. We also experimentally recovered the diffuse scattering maps for the Cu47.3Au52.7 and Cu85.2Al14.8 alloy.

Cytomegalovirus infection management in solid organ transplant recipients across European centers in the time of molecular diagnostics: An ESGICH survey.

Science.gov (United States)

Navarro, David; San-Juan, Rafael; Manuel, Oriol; Giménez, Estela; Fernández-Ruiz, Mario; Hirsch, Hans H; Grossi, Paolo Antonio; Aguado, José María

2017-12-01

Scant information is available about how transplant centers are managing their use of quantitative molecular testing (QNAT) assays for active cytomegalovirus (CMV) infection monitoring in solid organ transplant (SOT) recipients. The current study was aimed at gathering information on current practices in the management of CMV infection across European centers in the era of molecular testing assays. A questionnaire-based cross-sectional survey study was conducted by the European Study Group of Infections in Immunocompromised Hosts (ESGICH) of the Society of Clinical Microbiology and Infectious Diseases (ESCMID). The invitation and a weekly reminder with a personal link to an Internet service provider (https://es.surveymonkey.com/) was sent to transplant physicians, transplant infectious diseases specialists, and clinical virologists working at 340 European transplant centers. Of the 1181 specialists surveyed, a total of 173 responded (14.8%): 73 transplant physicians, 57 transplant infectious diseases specialists, and 43 virologists from 173 institutions located at 23 different countries. The majority of centers used QNAT assays for active CMV infection monitoring. Most centers preferred commercially available real-time polymerase chain reaction (RT-PCR) assays over laboratory-developed procedures for quantifying CMV DNA load in whole blood or plasma. Use of a wide variety of DNA extraction platforms and RT-PCR assays was reported. All programs used antiviral prophylaxis, preemptive therapy, or both, according to current guidelines. However, the centers used different criteria for starting preemptive antiviral treatment, for monitoring systemic CMV DNA load, and for requesting genotypic assays to detect emerging CMV-resistant variants. Significant variation in CMV infection management in SOT recipients still remains across European centers in the era of molecular testing. International multicenter studies are required to achieve commutability of CMV testing and

The Organic Matter Molecular Characteristics of Pyrogenic Solids and Their Aqueous Leachable Fractions

Science.gov (United States)

Wozniak, A. S.; Hatcher, P.; Mitra, S.; Bostick, K. W.; Zimmerman, A. R.

2016-02-01

Pyrogenic organic matter (Py-OM), or black carbon (BC), derives from the incomplete combustion of fossil fuels and biomass and is recognized for its impacts on soil chemistry, pollutant transport, climate, and regional and global carbon cycling. In fact, Py-OM is commonly applied to agricultural plots, in the form of "biochars," with the intention of enhancing agricultural production and the expectation of a carbon sequestration side benefit due to Py-OM's refractory and immobile nature. However, several studies of riverine, estuarine, and oceanic waters have detected tracers of dissolved Py-OM in appreciable quantities suggesting that it is more mobile in the environment than previously expected. The quantities and impacts of Py-OM released to aqueous systems are likely dependent on Py-OM molecular characteristics which in turn likely depend on initial combustion conditions and environmental processing. Yet, very little is known about the detailed molecular composition of these materials, let alone their relationships with combustion and environmental processing. Here, pyrophosphate extractable and water leachable components of a range of Py-OM materials (natural charcoals aged in the environment for variable lengths of time, oak and grass combusted over a range of temperatures) are examined by Fourier transform ion cyclotron resonance mass spectrometry. The molecular characteristics of the dissolved and pyrophosphate extractable Py-OM is then compared in the context of production conditions. Results of this study will greatly improve our understanding of Py-OM cycling between watersheds and the oceans.

Evaluating inhibition conditions in high-solids anaerobic digestion of organic fraction of municipal solid waste.

Science.gov (United States)

Schievano, Andrea; D'Imporzano, Giuliana; Malagutti, Luca; Fragali, Emilio; Ruboni, Gabriella; Adani, Fabrizio

2010-07-01

High-solids anaerobic digestion (HSAD) processes, when applied to different types of organic fractions of municipal solid waste (OFMSW), may easily be subjected to inhibition due to organic overloading. In this study, a new approach for predicting these phenomena was proposed based on the estimation of the putrescibility (oxygen consumption in 20 h biodegradation, OD(20)) of the organic mixtures undergoing the HSAD process. Different wastes exhibiting different putrescibility were subjected to lab-scale batch-HSAD. Measuring the organic loading (OL) as volatile solids (VS) was found unsuitable for predicting overload inhibition, because similar VS contents corresponded to both inhibited and successful trials. Instead, the OL calculated as OD(20) was a very good indicator of the inhibiting conditions (inhibition started for OD(20)>17-18 g O(2)kg(-1)). This new method of predicting inhibition in the HSAD process of diverse OFMSW may be useful for developing a correct approach to the technology in very different contexts. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Molecular sciences

International Nuclear Information System (INIS)

Anon.

1975-01-01

The research in molecular sciences summarized includes photochemistry, radiation chemistry, geophysics, electromechanics, heavy-element oxidizers , heavy element chemistry collisions, atoms, organic solids. A list of publications is included

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

Energy Technology Data Exchange (ETDEWEB)

Yanagisawa, Susumu, E-mail: shou@sci.u-ryukyu.ac.jp [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Okuma, Koji; Inaoka, Takeshi [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Hamada, Ikutaro, E-mail: Hamada.Ikutaro@nims.go.jp [International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044 (Japan)

2015-10-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

International Nuclear Information System (INIS)

Yanagisawa, Susumu; Okuma, Koji; Inaoka, Takeshi; Hamada, Ikutaro

2015-01-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

The solid-state terahertz spectrum of MDMA (Ecstasy) - A unique test for molecular modeling assignments

Science.gov (United States)

Allis, Damian G.; Hakey, Patrick M.; Korter, Timothy M.

2008-10-01

The terahertz (THz, far-infrared) spectrum of 3,4-methylene-dioxymethamphetamine hydrochloride (Ecstasy) is simulated using solid-state density functional theory. While a previously reported isolated-molecule calculation is noteworthy for the precision of its solid-state THz reproduction, the solid-state calculation predicts that the isolated-molecule modes account for only half of the spectral features in the THz region, with the remaining structure arising from lattice vibrations that cannot be predicted without solid-state molecular modeling. The molecular origins of the internal mode contributions to the solid-state THz spectrum, as well as the proper consideration of the protonation state of the molecule, are also considered.

Properties of Molecular organized assemblies at interfaces

Indian Academy of Sciences (India)

Dr.AURNA

Organized molecular assemblies. An organized molecular assembly is a group of atoms or ..... Simulations of the growth of clusters on a .... dynamics and function. ➢Actively ... Study of amphiphilic derivatives of YIGSR, mutated at hyper active ...

Contraception and fertility awareness among women with solid organ transplants.

Science.gov (United States)

French, Valerie A; Davis, John S; Sayles, Harlan S; Wu, Serena S

2013-10-01

To assess the contraception and fertility counseling provided to women with solid organ transplants. A telephone survey of 309 women aged 19-49 years who had received a solid organ transplant at the University of Nebraska Medical Center was performed. Of the 309 eligible women, 183 responded. Patients were asked 19 questions regarding pretransplant and posttransplant fertility awareness and contraception counseling. Data were summarized using descriptive statistics. Patients had undergone a variety of solid organ transplantations: 40% kidney (n=73); 32% liver (n=59); 6% pancreas (n=11); 5% heart (n=9); 3% intestine (n=5); and 14% multiple organs (n=26). Before their transplantations, 79 women (44%) reported they were not aware that a woman could become pregnant after transplantation. Only 66 women aged 13 and older at the time of transplantation reported that a health care provider discussed contraception before transplantation. Approximately half of women surveyed were using a method of contraception. Oral contraceptive pills were the most commonly recommended method. Twenty-two of the 31 pregnancies after organ transplantation were planned, which is higher than that of the general population. Few women with transplants are educated regarding the effect of organ transplantation on fertility and are not routinely counseled about contraception or the potential for posttransplant pregnancy. Health care providers should incorporate contraceptive and fertility counseling as part of routine care for women with solid organ transplants. : II.

Volatile-organic molecular characterization of shale-oil produced water from the Permian Basin.

Science.gov (United States)

Khan, Naima A; Engle, Mark; Dungan, Barry; Holguin, F Omar; Xu, Pei; Carroll, Kenneth C

2016-04-01

Growth in unconventional oil and gas has spurred concerns on environmental impact and interest in beneficial uses of produced water (PW), especially in arid regions such as the Permian Basin, the largest U.S. tight-oil producer. To evaluate environmental impact, treatment, and reuse potential, there is a need to characterize the compositional variability of PW. Although hydraulic fracturing has caused a significant increase in shale-oil production, there are no high-resolution organic composition data for the shale-oil PW from the Permian Basin or other shale-oil plays (Eagle Ford, Bakken, etc.). PW was collected from shale-oil wells in the Midland sub-basin of the Permian Basin. Molecular characterization was conducted using high-resolution solid phase micro extraction gas chromatography time-of-flight mass spectrometry. Approximately 1400 compounds were identified, and 327 compounds had a >70% library match. PW contained alkane, cyclohexane, cyclopentane, BTEX (benzene, toluene, ethylbenzene, and xylene), alkyl benzenes, propyl-benzene, and naphthalene. PW also contained heteroatomic compounds containing nitrogen, oxygen, and sulfur. 3D van Krevelen and double bond equivalence versus carbon number analyses were used to evaluate molecular variability. Source composition, as well as solubility, controlled the distribution of volatile compounds found in shale-oil PW. The salinity also increased with depth, ranging from 105 to 162 g/L total dissolved solids. These data fill a gap for shale-oil PW composition, the associated petroleomics plots provide a fingerprinting framework, and the results for the Permian shale-oil PW suggest that partial treatment of suspended solids and organics would support some beneficial uses such as onsite reuse and bio-energy production. Copyright © 2016 Elsevier Ltd. All rights reserved.

Volatile-organic molecular characterization of shale-oil produced water from the Permian Basin

Science.gov (United States)

Khan, Naima A.; Engle, Mark A.; Dungan, Barry; Holguin, F. Omar; Xu, Pei; Carroll, Kenneth C.

2016-01-01

Growth in unconventional oil and gas has spurred concerns on environmental impact and interest in beneficial uses of produced water (PW), especially in arid regions such as the Permian Basin, the largest U.S. tight-oil producer. To evaluate environmental impact, treatment, and reuse potential, there is a need to characterize the compositional variability of PW. Although hydraulic fracturing has caused a significant increase in shale-oil production, there are no high-resolution organic composition data for the shale-oil PW from the Permian Basin or other shale-oil plays (Eagle Ford, Bakken, etc.). PW was collected from shale-oil wells in the Midland sub-basin of the Permian Basin. Molecular characterization was conducted using high-resolution solid phase micro extraction gas chromatography time-of-flight mass spectrometry. Approximately 1400 compounds were identified, and 327 compounds had a >70% library match. PW contained alkane, cyclohexane, cyclopentane, BTEX (benzene, toluene, ethylbenzene, and xylene), alkyl benzenes, propyl-benzene, and naphthalene. PW also contained heteroatomic compounds containing nitrogen, oxygen, and sulfur. 3D van Krevelen and double bond equivalence versus carbon number analyses were used to evaluate molecular variability. Source composition, as well as solubility, controlled the distribution of volatile compounds found in shale-oil PW. The salinity also increased with depth, ranging from 105 to 162 g/L total dissolved solids. These data fill a gap for shale-oil PW composition, the associated petroleomics plots provide a fingerprinting framework, and the results for the Permian shale-oil PW suggest that partial treatment of suspended solids and organics would support some beneficial uses such as onsite reuse and bio-energy production.

In-Vitro Characterization and Oral Bioavailability of Organic Solvent-free Solid Dispersions Containing Telmisartan

DEFF Research Database (Denmark)

Cao, Yue; Shi, Li-Li; Cao, Qing-Ri

2016-01-01

Poorly water-soluble drugs often suffer from limited or irreproducible clinical response due to their low solubility and dissolution rate. In this study, organic solvent-free solid dispersions (OSF-SDs) containing telmisartan (TEL) were prepared using polyvinylpyrrolidone K30 (PVP K30....... The results from DSC, XRD showed that TEL was molecularly dispersed in the OSF-SDs as an amorphous form. The FT-IR results suggested that intermolecular hydrogen bonding had formed between TEL and its carriers. The OSF-SDs exhibited significantly higher AUC0-24 h and Cmax, but similar Tmax as compared...

Selection of side-chain carbons in a high-molecular-weight, hydrophobic peptide using solid-state spectral editing methods

International Nuclear Information System (INIS)

Kumashiro, Kristin K.; Niemczura, Walter P.; Kim, Minna S.; Sandberg, Lawrence B.

2000-01-01

Solid-state spectral editing techniques have been used by others to simplify 13 C CPMAS spectra of small organic molecules, synthetic organic polymers, and coals. One approach utilizes experiments such as cross-polarization-with-polarization-inversion and cross-polarization-with-depolarization to generate subspectra. This work shows that this particular methodology is also applicable to natural-abundance 13 C CPMAS NMR studies of high-molecular-weight biopolymers. The editing experiments are demonstrated first with model peptides and then with α-elastin, a high-molecular-weight peptidyl preparation obtained from the elastic fibers in mammalian tissue. The latter has a predominance of small, nonpolar residues, which is evident in the crowded aliphatic region of typical 13 C CPMAS spectra. Spectral editing is particularly useful for simplifying the aliphatic region of the NMR spectrum of this elastin preparation

Simulation of aerosol flow interaction with a solid body on molecular level

Science.gov (United States)

Amelyushkin, Ivan A.; Stasenko, Albert L.

2018-05-01

Physico-mathematical models and numerical algorithm of two-phase flow interaction with a solid body are developed. Results of droplet motion and its impingement upon a rough surface in real gas boundary layer simulation on the molecular level obtained via molecular dynamics technique are presented.

Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami.

Science.gov (United States)

Ariga, Katsuhiko; Mori, Taizo; Nakanishi, Waka; Hill, Jonathan P

2017-09-13

The investigation of molecules and materials at interfaces is critical for the accumulation of new scientific insights and technological advances in the chemical and physical sciences. Immobilization on solid surfaces permits the investigation of different properties of functional molecules or materials with high sensitivity and high spatial resolution. Liquid surfaces also present important media for physicochemical innovation and insight based on their great flexibility and dynamicity, rapid diffusion of molecular components for mixing and rearrangements, as well as drastic spatial variation in the prevailing dielectric environment. Therefore, a comparative discussion of the relative merits of the properties of materials when positioned at solid or liquid surfaces would be informative regarding present-to-future developments of surface-based technologies. In this perspective article, recent research examples of nanoarchitectonics, molecular machines, DNA nanotechnology, and DNA origami are compared with respect to the type of surface used, i.e. solid surfaces vs. liquid surfaces, for future perspectives of interfacial physics and chemistry.

Molecular electronics with single molecules in solid-state devices

DEFF Research Database (Denmark)

Moth-Poulsen, Kasper; Bjørnholm, Thomas

2009-01-01

The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule...

Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

International Nuclear Information System (INIS)

Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

2017-01-01

This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band–lowest unoccupied molecular orbital band (HOMO–LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron–phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO–LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning , which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero ( T �

Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

Science.gov (United States)

Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

2017-10-01

This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band-lowest unoccupied molecular orbital band (HOMO-LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron-phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO-LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning, which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero (T  >  0). We

Long-Range Electron Effects upon Irradiation of Molecular Solids and Polymers

International Nuclear Information System (INIS)

Feldman, V.I.

2006-01-01

Long-range electron effects are responsible for specific localization and selectivity of the radiation-induced chemical transformations occurring in molecular solids and polymers, when the classic diffusion mobility is essentially restricted. In particullar, understanding of the effects of this kind may be of key significance for establishing new ways to control the radiation sensitivity of macromolecules and organized polymeric systems, nanomaterials and biopolymers. This talk will present an overview of model studies of the long-range electron effects with the characteristic scale from several angstroms to ten nanometers. The following aspects of the problem will be analyzed: (1) Positive hole delocalization in ionized molecules. This phenomenon has been demonstrated experimentally and confirmed by quantum chemical calculations for a number of various-type molecules (alkanes, conjugated polyenes, bifunctional compounds). The effective delocalization length was found to be up to 2 nm (or even larger). The role of this effect in site-selective radiation chemistry will be discussed in the frame of concepts of distributed reactivity and 'switching' between delocalized and localized states. (2) Trap-to-trap positive hole and electron migration between isolated molecules or functional groups. The characteristic distance for this process was estimated to be 2 to 4 nm. Special impact will be made on the possible role of this process in selection of specific isomers or conformers upon irradiation of complex systems and macromolecules. (3) The effects of long-range scavenging of low-energy secondary electrons in polymers and organized polymeric systems. As revealed by model experiments, the radius of electron capture in solid polymers may be in the range of 1 to 10 nm. Possible implications of scavenging effects for controlling the radiation chemistry of polymers and organized polymeric systems will be considered

Solid-phase synthesis of molecularly imprinted nanoparticles.

Science.gov (United States)

Canfarotta, Francesco; Poma, Alessandro; Guerreiro, Antonio; Piletsky, Sergey

2016-03-01

Molecularly imprinted polymers (MIPs) are synthetic materials, generally based on acrylic or methacrylic monomers, that are polymerized in the presence of a specific target molecule called the 'template' and capable of rebinding selectively to this target molecule. They have the potential to be low-cost and robust alternatives to biomolecules such as antibodies and receptors. When prepared by traditional synthetic methods (i.e., with free template in solution), their usefulness has been limited by high binding site heterogeneity, the presence of residual template and the fact that the production methods are complex and difficult to standardize. To overcome some of these limitations, we developed a method for the synthesis of MIP nanoparticles (nanoMIPs) using an innovative solid-phase approach, which relies on the covalent immobilization of the template molecules onto the surface of a solid support (glass beads). The obtained nanoMIPs are virtually free of template and demonstrate high affinity for the target molecule (e.g., melamine and trypsin in our published work). Because of an affinity separation step performed on the solid phase after polymerization, poor binders and unproductive polymer are removed, so the final product has more uniform binding characteristics. The overall protocol, starting from the immobilization of the template onto the solid phase and including the purification and characterization of the nanoparticles, takes up to 1 week.

Model of sustainable utilization of organic solids waste in Cundinamarca, Colombia

Directory of Open Access Journals (Sweden)

Solanyi Castañeda Torres

2017-05-01

Full Text Available Introduction: This article considers a proposal of a model of use of organic solids waste for the department of Cundinamarca, which responds to the need for a tool to support decision-making for the planning and management of organic solids waste. Objective: To perform an approximation of a conceptual technical and mathematician optimization model to support decision-making in order to minimize environmental impacts. Materials and methods: A descriptive study was applied due to the fact that some fundamental characteristics of the studied homogeneous phenomenon are presented and it is also considered to be quasi experimental. The calculation of the model for plants of the department is based on three axes (environmental, economic and social, that are present in the general equation of optimization. Results: A model of harnessing organic solids waste in the techniques of biological treatment of composting aerobic and worm cultivation is obtained, optimizing the system with the emissions savings of greenhouse gases spread into the atmosphere, and in the reduction of the overall cost of final disposal of organic solids waste in sanitary landfill. Based on the economic principle of utility that determines the environmental feasibility and sustainability in the plants of harnessing organic solids waste to the department, organic fertilizers such as compost and humus capture carbon and nitrogen that reduce the tons of CO2.

Electronic sputtering of large organic molecules and its application in bio molecular mass spectrometry

International Nuclear Information System (INIS)

Sundqvist, B.U.R.

1992-01-01

This is a review of research which has its origin in the discovery of Plasma Desorption Mass Spectrometry (PDMS). Two main fields of research have developed, namely fundamental studies of the ejection process at fast ion impact and studies of applications of the new mass spectrometric technique. In this review the emphasis will be on the process of electronic sputtering of organic solids but also applications of this process in bio molecular mass spectrometry will be discussed. (author)

Rechargeable quasi-solid state lithium battery with organic crystalline cathode

Science.gov (United States)

Hanyu, Yuki; Honma, Itaru

2012-01-01

Utilization of metal-free low-cost high-capacity organic cathodes for lithium batteries has been a long-standing goal, but critical cyclability problems owing to dissolution of active materials into the electrolyte have been an inevitable obstacle. For practical utilisation of numerous cathode-active compounds proposed over the past decades, a novel battery construction strategy is required. We have designed a solid state cell that accommodates organic cathodic reactions in solid phase. The cell was successful at achieving high capacity exceeding 200 mAh/g with excellent cycleability. Further investigations confirmed that our strategy is effective for numerous other redox-active organic compounds. This implies hundreds of compounds dismissed before due to low cycleability would worth a re-visit under solid state design. PMID:22693655

Comparison of solid-phase and eluate assays to gauge the ecotoxicological risk of organic wastes on soil organisms

International Nuclear Information System (INIS)

Domene, Xavier; Alcaniz, Josep M.; Andres, Pilar

2008-01-01

Development of methodologies to assess the safety of reusing polluted organic wastes in soil is a priority in Europe. In this study, and coupled with chemical analysis, seven organic wastes were subjected to different aquatic and soil bioassays. Tests were carried out with solid-phase waste and three different waste eluates (water, methanol, and dichloromethane). Solid-phase assays were indicated as the most suitable for waste testing not only in terms of relevance for real situations, but also because toxicity in eluates was generally not representative of the chronic effects in solid-phase. No general correlations were found between toxicity and waste pollutant burden, neither in solid-phase nor in eluate assays, showing the inability of chemical methods to predict the ecotoxicological risks of wastes. On the contrary, several physicochemical parameters reflecting the degree of low organic matter stability in wastes were the main contributors to the acute toxicity seen in collembolans and daphnids. - Comparison of solid-phase and eluate bioassays for organic waste testing

Ultrathin reduced graphene oxide films as transparent top-contacts for light switchable solid-state molecular junctions

DEFF Research Database (Denmark)

Li, Tao; Jevric, Martyn; Hauptmann, Jonas Rahlf

2013-01-01

A new type of solid-state molecular junction is introduced, which employs reduced graphene oxide as a transparent top contact that permits a self-assembled molecular monolayer to be photoswitched in situ, while simultaneously enabling charge-transport measurements across the molecules. The electr......A new type of solid-state molecular junction is introduced, which employs reduced graphene oxide as a transparent top contact that permits a self-assembled molecular monolayer to be photoswitched in situ, while simultaneously enabling charge-transport measurements across the molecules...

Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

Energy Technology Data Exchange (ETDEWEB)

Menikoff, Ralph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2014-09-02

A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

Thermochemical treatment of biogas digestate solids to produce organic fertilisers

DEFF Research Database (Denmark)

Pantelopoulos, Athanasios

digestate, are acknowledged for their potential to serve as organic amendments and fertilizers however, their characteristics constitutes them prone to N losses, and their management (handling, storage, transportation) costly. Thermal drying of manures is known to facilitate transportation by volume...... reduction, nutrient concentration and hygienization of the final product. However, thermal treatment of ammonium rich organic wastes such as digestate solids has been linked with relative high volatilization of NH3 and therefore decrease in N fertilizing value of the final product. Temperature and air...... solids had low N fertilizing value due to the excessive loses of inorganic N during the drying process. On the contrary, acidification minimized ammonia volatilization from solids during the thermal treatment with direct impact on the N fertilizing value of acid treated solids. In addition, acidification...

Aspects of hole-burning and spectro-temporal holography in molecular doped solids

International Nuclear Information System (INIS)

Galap, J.-P.

2006-01-01

The persistent spectral hole-burning (PSHB) phenomenon has been known since 1974. It is still an important research area for the study of the intimacy of complex molecular systems in the solid state, revealing high-resolution spectra, photophysics, photochemistry, and dynamics of molecular doped amorphous media, organic as well as inorganic. From another point of view, PSHB allows the engraving of any spectral structures in the inhomogeneous absorption band profile of molecular doped amorphous hosts or ion doped crystals cooled down to liquid helium temperatures. Therefore, a PSHB material is programmable in the spectral domain and consequently it can be transformed in an optical processor capable of achieving user-defined optical functions. Some aspects of both fields are illustrated in the present paper. Concerning the search for efficient PSHB materials, the hole-burning performances and the photophysics of polymer and xerogel based systems are compared. The problem of high-temperature persistent spectral hole-burning materials and the search for new frequency selective photosensitive systems for fast optical pulse processing at 800 nm are considered. Regarding the points treated, inorganic hosts based on silicate xerogels or porous glasses have shown the best results. Moreover, by combining inorganic and organic capabilities or by grafting organic species to the host, hybrid xerogels have not yet revealed all possibilities. Also, the interest of two-photon materials for engraving spectral features with near-infrared or infrared light is developed. As an introduction to possible applications of PSHB material, the basics of spectro-temporal holography are remembered and a demonstrative experiment using a naphthalocyanine-doped polymer film is described, proving that the temporal aberration free recompression of ultrashort light pulses is feasible, therefore opening a way for applications in ultrashort light pulse shaping. Aspects for a comparison between cw hole

The radiation chemistry of organic solids

International Nuclear Information System (INIS)

Willard, J.E.

1987-01-01

The yields of primary products (ions, electrons, and excited state) produced by exposure of an organic compound to ionizing radiation are essentially independent of whether it is in the gas, liquid, or solid state. However, the nature and yields of the final products are often dependent on the state. This is the result of the effects of density and temperature on the relative probabilities of competing reactions of the primary species and of the radicals which they produce. The density effects are of two types. First, the dose proximity of neighboring molecules in the solid favors reactivation rather than decomposition of excited molecules and favors prompt recombination in the parent cage of the fragments of any that do decompose. Second, since the distance traveled by an energetic electron is depositing its energy is inversely proportional to the density of the medium, the tracks are shorter and the spur radii smaller in the solid than in the liquid (and in great contrast to the gas, where spur effects are negligible). The increased role of intraspur reactions of radicals, electrons, and cations in solids is shown by the results discussed in this chapter

Inorganic-Organic Coating via Molecular Layer Deposition Enables Long Life Sodium Metal Anode.

Science.gov (United States)

Zhao, Yang; Goncharova, Lyudmila V; Zhang, Qian; Kaghazchi, Payam; Sun, Qian; Lushington, Andrew; Wang, Biqiong; Li, Ruying; Sun, Xueliang

2017-09-13

Metallic Na anode is considered as a promising alternative candidate for Na ion batteries (NIBs) and Na metal batteries (NMBs) due to its high specific capacity, and low potential. However, the unstable solid electrolyte interphase layer caused by serious corrosion and reaction in electrolyte will lead to big challenges, including dendrite growth, low Coulombic efficiency and even safety issues. In this paper, we first demonstrate the inorganic-organic coating via advanced molecular layer deposition (alucone) as a protective layer for metallic Na anode. By protecting Na anode with controllable alucone layer, the dendrites and mossy Na formation have been effectively suppressed and the lifetime has been significantly improved. Moreover, the molecular layer deposition alucone coating shows better performances than the atomic layer deposition Al 2 O 3 coating. The novel design of molecular layer deposition protected Na metal anode may bring in new opportunities to the realization of the next-generation high energy-density NIBs and NMBs.

Hybrid organic-inorganic rotaxanes and molecular shuttles.

Science.gov (United States)

Lee, Chin-Fa; Leigh, David A; Pritchard, Robin G; Schultz, David; Teat, Simon J; Timco, Grigore A; Winpenny, Richard E P

2009-03-19

The tetravalency of carbon and its ability to form covalent bonds with itself and other elements enables large organic molecules with complex structures, functions and dynamics to be constructed. The varied electronic configurations and bonding patterns of inorganic elements, on the other hand, can impart diverse electronic, magnetic, catalytic and other useful properties to molecular-level structures. Some hybrid organic-inorganic materials that combine features of both chemistries have been developed, most notably metal-organic frameworks, dense and extended organic-inorganic frameworks and coordination polymers. Metal ions have also been incorporated into molecules that contain interlocked subunits, such as rotaxanes and catenanes, and structures in which many inorganic clusters encircle polymer chains have been described. Here we report the synthesis of a series of discrete rotaxane molecules in which inorganic and organic structural units are linked together mechanically at the molecular level. Structural units (dialkyammonium groups) in dumb-bell-shaped organic molecules template the assembly of essentially inorganic 'rings' about 'axles' to form rotaxanes consisting of various numbers of rings and axles. One of the rotaxanes behaves as a 'molecular shuttle': the ring moves between two binding sites on the axle in a large-amplitude motion typical of some synthetic molecular machine systems. The architecture of the rotaxanes ensures that the electronic, magnetic and paramagnetic characteristics of the inorganic rings-properties that could make them suitable as qubits for quantum computers-can influence, and potentially be influenced by, the organic portion of the molecule.

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

International Nuclear Information System (INIS)

Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

2016-01-01

An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

Vapor-solid-solid grown Ge nanowires at integrated circuit compatible temperature by molecular beam epitaxy

Science.gov (United States)

Zhu, Zhongyunshen; Song, Yuxin; Zhang, Zhenpu; Sun, Hao; Han, Yi; Li, Yaoyao; Zhang, Liyao; Xue, Zhongying; Di, Zengfeng; Wang, Shumin

2017-09-01

We demonstrate Au-assisted vapor-solid-solid (VSS) growth of Ge nanowires (NWs) by molecular beam epitaxy at the substrate temperature of ˜180 °C, which is compatible with the temperature window for Si-based integrated circuit. Low temperature grown Ge NWs hold a smaller size, similar uniformity, and better fit with Au tips in diameter, in contrast to Ge NWs grown at around or above the eutectic temperature of Au-Ge alloy in the vapor-liquid-solid (VLS) growth. Six ⟨110⟩ growth orientations were observed on Ge (110) by the VSS growth at ˜180 °C, differing from only one vertical growth direction of Ge NWs by the VLS growth at a high temperature. The evolution of NWs dimension and morphology from the VLS growth to the VSS growth is qualitatively explained by analyzing the mechanism of the two growth modes.

A Molecular-Level View of the Physical Stability of Amorphous Solid Dispersions

Science.gov (United States)

Yuan, Xiaoda

Many pharmaceutical compounds being developed in recent years are poorly soluble in water. This has led to insufficient oral bioavailability of many compounds in vitro. The amorphous formulation is one of the promising techniques to increase the oral bioavailability of these poorly water-soluble compounds. However, an amorphous drug substance is inherently unstable because it is a high energy form. In order to increase the physical stability, the amorphous drug is often formulated with a suitable polymer to form an amorphous solid dispersion. Previous research has suggested that the formation of an intimately mixed drug-polymer mixture contributes to the stabilization of the amorphous drug compound. The goal of this research is to better understand the role of miscibility, molecular interactions and mobility on the physical stability of amorphous solid dispersions. Methods were developed to detect different degrees of miscibility on nanometer scale and to quantify the extent of hydrogen-bonding interactions between the drug and the polymer. Miscibility, hydrogen-bonding interactions and molecular mobility were correlated with physical stability during a six-month period using three model systems. Overall, this research provides molecular-level insights into many factors that govern the physical stability of amorphous solid dispersions which can lead to a more effective design of stable amorphous formulations.

Porous organic cages

Science.gov (United States)

Tozawa, Tomokazu; Jones, James T. A.; Swamy, Shashikala I.; Jiang, Shan; Adams, Dave J.; Shakespeare, Stephen; Clowes, Rob; Bradshaw, Darren; Hasell, Tom; Chong, Samantha Y.; Tang, Chiu; Thompson, Stephen; Parker, Julia; Trewin, Abbie; Bacsa, John; Slawin, Alexandra M. Z.; Steiner, Alexander; Cooper, Andrew I.

2009-12-01

Porous materials are important in a wide range of applications including molecular separations and catalysis. We demonstrate that covalently bonded organic cages can assemble into crystalline microporous materials. The porosity is prefabricated and intrinsic to the molecular cage structure, as opposed to being formed by non-covalent self-assembly of non-porous sub-units. The three-dimensional connectivity between the cage windows is controlled by varying the chemical functionality such that either non-porous or permanently porous assemblies can be produced. Surface areas and gas uptakes for the latter exceed comparable molecular solids. One of the cages can be converted by recrystallization to produce either porous or non-porous polymorphs with apparent Brunauer-Emmett-Teller surface areas of 550 and 23m2g-1, respectively. These results suggest design principles for responsive porous organic solids and for the modular construction of extended materials from prefabricated molecular pores.

Molecular mechanics and structure of the fluid-solid interface in simple fluids

Science.gov (United States)

Wang, Gerald J.; Hadjiconstantinou, Nicolas G.

2017-09-01

Near a fluid-solid interface, the fluid spatial density profile is highly nonuniform at the molecular scale. This nonuniformity can have profound effects on the dynamical behavior of the fluid and has been shown to play an especially important role when modeling a wide variety of nanoscale heat and momentum transfer phenomena. We use molecular-mechanics arguments and molecular-dynamics (MD) simulations to develop a better understanding of the structure of the first fluid layer directly adjacent to the solid in the layering regime, as delineated by a nondimensional number that compares the effects of wall-fluid interaction to thermal energy. Using asymptotic analysis of the Nernst-Planck equation, we show that features of the fluid density profile close to the wall, such as the areal density of the first layer ΣFL (defined as the number of atoms in this layer per unit of fluid-solid interfacial area), can be expressed as polynomial functions of the fluid average density ρave. This is found to be in agreement with MD simulations, which also show that the width of the first layer hFL is a linear function of the average density and only a weak function of the temperature T . These results can be combined to show that, for system average densities corresponding to a dense fluid (ρave≥0.7 ), the ratio C ≡ΣFLρavehFL, representing a density enhancement with respect to the bulk fluid, depends only weakly on temperature and is essentially independent of density. Further MD simulations suggest that the above results, nominally valid for large systems (solid in contact with semi-infinite fluid), also describe fluid-solid interfaces under considerable nanoconfinement, provided ρave is appropriately defined.

Molecular dynamics simulations of graphoepitaxy of organic semiconductors, sexithiophene, and pentacene: Molecular-scale mechanisms of organic graphoepitaxy

Science.gov (United States)

Ikeda, Susumu

2018-03-01

Molecular dynamics (MD) simulations of the organic semiconductors α-sexithiophene (6T) and pentacene were carried out to clarify the mechanism of organic graphoepitaxy at the molecular level. First, the models of the grooved substrates were made and the surfaces of the inside of the grooves were modified with -OH or -OSi(CH3)3, making the surfaces hydrophilic or hydrophobic. By the MD simulations of 6T, it was found that three stable azimuthal directions exist (0, ˜45, and 90° the angle that the c-axis makes with the groove), being consistent with experimental results. MD simulations of deposition processes of 6T and pentacene were also carried out, and pentacene molecules showed the spontaneous formation of herringbone packing during deposition. Some pentacene molecules stood on the surface and formed a cluster whose a-axis was parallel to the groove. It is expected that a deep understanding of the molecular-scale mechanisms will lead graphoepitaxy to practical applications, improving the performance of organic devices.

Molecular characterization of organic electronic films.

Science.gov (United States)

DeLongchamp, Dean M; Kline, R Joseph; Fischer, Daniel A; Richter, Lee J; Toney, Michael F

2011-01-18

Organic electronics have emerged as a viable competitor to amorphous silicon for the active layer in low-cost electronics. The critical performance of organic electronic materials is closely related to their morphology and molecular packing. Unlike their inorganic counterparts, polymers combine complex repeat unit structure and crystalline disorder. This combination prevents any single technique from being able to uniquely solve the packing arrangement of the molecules. Here, a general methodology for combining multiple, complementary techniques that provide accurate unit cell dimensions and molecular orientation is described. The combination of measurements results in a nearly complete picture of the organic film morphology. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Long-lived and largely red-shifted photoluminescence of solid-state rhodamine dyes: Molecular exciton coupling and structural effect

International Nuclear Information System (INIS)

Zhang, Xian-Fu; Zhang, Ya-Kui

2015-01-01

The optical absorption and fluorescence properties of five rhodamine dyes in solid-state are measured and show large difference from that in their gas phase or liquid solvents. All solid-state rhodamine dyes strongly absorb all light in UV and visible region, but emit only red and NIR fluorescence (680–800 nm, >100 nm red-shifted from that in solution). Further more, the absorption maxima of a solid-state rhodamine show a large red-shifted band (~100 nm) and blue-shifted peak (~125 nm) compared to that in solutions, indicating a strong molecular exciton coupling between molecules. All solid-state rhodamines still show reasonably good fluorescence quantum yield (Φ f ). In particular, solid-state Rhodamine B butyl ester and sulfonyl Rhodamine B showed a much longer emission lifetime (τ f ) than that of the corresponding molecular rhodamine, i.e. 4.12 and 4.14 ns in solid state compared to 1.61 and 2.47 ns in solution. The chemical structure of a rhodamine molecule showed dramatic effect on Φ f and τ f values for solid state rhodamine. The larger substituent in the benzene moiety favors higher Φ f and τ f values of rhodamine solids. These effects can be elucidated by the relation between structure-molecular distance and molecular exciton couplings. - Highlights: • Optical properties of solid rhodamines show large difference from that in solutions. • Solid-state rhodamine dyes emit red and NIR fluorescence (680–800 nm). • Solid-state rhodamines still show reasonably good fluorescence quantum yield. • Solid-state rhodamines have much longer fluorescence lifetimes than that in solutions

Long-lived and largely red-shifted photoluminescence of solid-state rhodamine dyes: Molecular exciton coupling and structural effect

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xian-Fu, E-mail: zhangxianfu@tsinghua.org.cn [Institute of Applied Photochemistry & Center of Analysis and Measurements, Hebei Normal University of Science and Technology, Qinhuangdao 066004, Hebei Province (China); MPC Technologies, Hamilton, ON, Canada L8S 3H4 (Canada); Zhang, Ya-Kui [Institute of Applied Photochemistry & Center of Analysis and Measurements, Hebei Normal University of Science and Technology, Qinhuangdao 066004, Hebei Province (China)

2015-10-15

The optical absorption and fluorescence properties of five rhodamine dyes in solid-state are measured and show large difference from that in their gas phase or liquid solvents. All solid-state rhodamine dyes strongly absorb all light in UV and visible region, but emit only red and NIR fluorescence (680–800 nm, >100 nm red-shifted from that in solution). Further more, the absorption maxima of a solid-state rhodamine show a large red-shifted band (~100 nm) and blue-shifted peak (~125 nm) compared to that in solutions, indicating a strong molecular exciton coupling between molecules. All solid-state rhodamines still show reasonably good fluorescence quantum yield (Φ{sub f}). In particular, solid-state Rhodamine B butyl ester and sulfonyl Rhodamine B showed a much longer emission lifetime (τ{sub f}) than that of the corresponding molecular rhodamine, i.e. 4.12 and 4.14 ns in solid state compared to 1.61 and 2.47 ns in solution. The chemical structure of a rhodamine molecule showed dramatic effect on Φ{sub f} and τ{sub f} values for solid state rhodamine. The larger substituent in the benzene moiety favors higher Φ{sub f} and τ{sub f} values of rhodamine solids. These effects can be elucidated by the relation between structure-molecular distance and molecular exciton couplings. - Highlights: • Optical properties of solid rhodamines show large difference from that in solutions. • Solid-state rhodamine dyes emit red and NIR fluorescence (680–800 nm). • Solid-state rhodamines still show reasonably good fluorescence quantum yield. • Solid-state rhodamines have much longer fluorescence lifetimes than that in solutions.

Forming a three-dimensional porous organic network via solid-state explosion of organic single crystals.

Science.gov (United States)

Bae, Seo-Yoon; Kim, Dongwook; Shin, Dongbin; Mahmood, Javeed; Jeon, In-Yup; Jung, Sun-Min; Shin, Sun-Hee; Kim, Seok-Jin; Park, Noejung; Lah, Myoung Soo; Baek, Jong-Beom

2017-11-17

Solid-state reaction of organic molecules holds a considerable advantage over liquid-phase processes in the manufacturing industry. However, the research progress in exploring this benefit is largely staggering, which leaves few liquid-phase systems to work with. Here, we show a synthetic protocol for the formation of a three-dimensional porous organic network via solid-state explosion of organic single crystals. The explosive reaction is realized by the Bergman reaction (cycloaromatization) of three enediyne groups on 2,3,6,7,14,15-hexaethynyl-9,10-dihydro-9,10-[1,2]benzenoanthracene. The origin of the explosion is systematically studied using single-crystal X-ray diffraction and differential scanning calorimetry, along with high-speed camera and density functional theory calculations. The results suggest that the solid-state explosion is triggered by an abrupt change in lattice energy induced by release of primer molecules in the 2,3,6,7,14,15-hexaethynyl-9,10-dihydro-9,10-[1,2]benzenoanthracene crystal lattice.

Molecular orientation and electronic structure at organic heterojunction interfaces

Energy Technology Data Exchange (ETDEWEB)

Zhong, Shu [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Zhong, Jian Qiang; Wee, Andrew T.S. [Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Chen, Wei, E-mail: phycw@nus.edu.sg [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); National University of Singapore (Suzhou) Research Institute, Suzhou (China)

2015-10-01

Highlights: • Molecular orientation at the organic heterojunction interfaces. • Energy level alignments at the organic heterojunction interfaces. • Gap-states mediated interfacial energy level alignment. - Abstract: Due to the highly anisotropic nature of π-conjugated molecules, the molecular orientation in organic thin films can significantly affect light absorption, charge transport, energy level alignment (ELA) and hence device performance. Synchrotron-based near-edge X-ray absorption fine structure (NEXAFS) spectroscopy represents a powerful technique for probing molecular orientation. The aim of this review paper is to provide a balanced assessment on the investigation of molecular orientation at the organic–organic heterojunction (OOH) interface by NEXAFS, as well as the gap-states mediated orientation dependent energy level alignment at OOH interfaces. We highlight recent progress in elucidating molecular orientation at OOH interfaces dominated by various interfacial interactions, gap-states controlled orientation dependent energy level alignments at OOH interfaces, and the manipulations of molecular orientation and ELA in OOH.

Synthesis and Self-Assembly of Chiral Cylindrical Molecular Complexes: Functional Heterogeneous Liquid-Solid Materials Formed by Helicene Oligomers

Directory of Open Access Journals (Sweden)

Nozomi Saito

2018-01-01

Full Text Available Chiral cylindrical molecular complexes of homo- and hetero-double-helices derived from helicene oligomers self-assemble in solution, providing functional heterogeneous liquid-solid materials. Gels and liotropic liquid crystals are formed by fibril self-assembly in solution; molecular monolayers and fibril films are formed by self-assembly on solid surfaces; gels containing gold nanoparticles emit light; silica nanoparticles aggregate and adsorb double-helices. Notable dynamics appears during self-assembly, including multistep self-assembly, solid surface catalyzed double-helix formation, sigmoidal and stairwise kinetics, molecular recognition of nanoparticles, discontinuous self-assembly, materials clocking, chiral symmetry breaking and homogeneous-heterogeneous transitions. These phenomena are derived from strong intercomplex interactions of chiral cylindrical molecular complexes.

Treatment of organic solid waste for reuse: a step towards zero waste

International Nuclear Information System (INIS)

Ali, M.; Khan, Z.M.; Raja, I.A.

2013-01-01

Large amounts of organic solid wastes are being generated from municipal, industrial and agricultural activities. After necessary processing, the organic solid waste can be reused for agriculture not only as a nutrient supplement for plant growth, but also as a conditioner for seedbed soil. Processed organic wastes may improve soil structure and enhance water and nutrient-holding capacity of the soil, as well as increase the microbial activity within the soil, thereby increasing soil fertility. In this study, problems like undesirably high moisture contents and large volumes per unit weight of the processed organic solid wastes have been addressed through pelletization. Physical properties like durability, percent of fines content, and bulk and particle density of the processed and pelletized organic waste have been investigated, and the optimum values for storage, handling and transportation of the pelletized organic waste have been determined. Three different sizes of extruding sieve (4.35, 6.35 and 7.9 mm) and three different waste-mixing ratios (1:1:2, 1:2:2 and 1:3:3) of farmyard waste, wastewater sludge and sugar industry press mud were used respectively for the production of bio-solid pellets. The physical properties of the palletes show that durability increases by increasing the amount of sewage sludge while fines content, bulk density and unit density decrease. The large sieve size has more durability and less fine content. The results showed that the pelletization technique can be efficiently used by the farmers and appears to be a good option for sustainable management and re-use of organic solid wastes. (author)

Food allergies developing after solid organ transplant.

Science.gov (United States)

Needham, J M; Nicholas, S K; Davis, C M

2015-12-01

The development of food allergy is an increasingly recognized form of morbidity after solid organ transplant. It occurs more commonly in liver transplant recipients, although it has also been reported in heart, lung, kidney, and intestinal transplants. Pediatric transplant recipients are more likely to develop symptoms compared to adults, and reports of frequency vary widely from 5% to 38% in pediatric liver transplant recipients. Multiple mechanisms have been proposed in the literature, although no single mechanism can yet account for all reported observations. As food allergy can have at worst potentially fatal consequences, and at best require lifestyle adjustment through food avoidance, it is important for recipients to be aware of the donor's food allergies and particularly in pediatrics, the possibility of completely de novo allergies. This review explores the recent reports surrounding food allergy after solid organ transplant, including epidemiology, proposed mechanisms, and implications for practice. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Transport mechanisms and wetting dynamics in molecularly thin films of long-chain alkanes at solid/vapour interface : relation to the solid-liquid phase transition

OpenAIRE

Lazar, Paul

2005-01-01

Wetting and phase transitions play a very important role our daily life. Molecularly thin films of long-chain alkanes at solid/vapour interfaces (e.g. C30H62 on silicon wafers) are very good model systems for studying the relation between wetting behaviour and (bulk) phase transitions. Immediately above the bulk melting temperature the alkanes wet partially the surface (drops). In this temperature range the substrate surface is covered with a molecularly thin ordered, solid-like alkane film (...

Interfacial trap states in junctions of molecular semiconductors

International Nuclear Information System (INIS)

Schlettwein, D.; Oekermann, T.; Jaeger, N.; Armstrong, N.R.; Woehrle, D.

2002-01-01

Interfacial states that were established in contacts of molecular semiconductors with aqueous electrolytes or in contacts with another organic semiconductor as a solid film were analyzed by photoelectrochemical experiments and by photoelectron spectroscopy. A crucial role of such states was indicated in the interfacial charge transfer and recombination kinetics of light-induced charge carriers and also in the energetic alignment in the solid contacts. Unsubstituted zinc-phthalocyanine (PcZn) served as model compound. The role of chemical interactions in the establishment of these interfacial states was investigated by use of different reaction partners, i.e., different redox couples in the electrolyte contacts and molecular semiconductors of different ionization potential in the solid contacts. Implications of these results for the use of organic semiconductor thin films in devices of molecular electronics and of dye molecules in dye-sensitized solar cells were also discussed

Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

Science.gov (United States)

Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

2016-04-01

Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the

Study of molecular movements in some organic crystals by NMR

International Nuclear Information System (INIS)

Alexandre, M.

1971-01-01

After a discussion on molecular crystals (generalities, movements within molecular solids, study of movements, complexes by charge transfer) and some specific ones (molecular complexes of trinitrobenzene or TNB), this research thesis reports the use of nuclear magnetic resonance (NMR) to study molecular movements: generalities on broadband NMR, spin relaxation and strong field network, observation of the absorption signal and measurement of the second moment. The last part reports and discusses experimental results obtained on TNB-naphthalene, on TNB-azulene, on TNB-benzothiophene, and on TNB-indole

In-situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries

Energy Technology Data Exchange (ETDEWEB)

Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Venkata Rama Ses; Xu, Wu; Zhao, Rui; Wang, Xuelin; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong M.

2015-08-19

Dynamic molecular evolution at solid/liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe/observe the solid/liquid interface under reaction conditions, which in essence appears to be similarly true for all the fields involving solid/liquid phases, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization, We use in-situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid electrode/liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to deplete the salt anion and with low concentration of Li+ ions, which essentially leads to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributes to the overpotential of the cell. This unprecedented molecular level dynamic observation at the solid electrode/liquid electrolyte interface provides vital chemical information that is needed for designing of better battery chemistry for enhanced performance, and ultimately opens new avenues for using liquid SIMS to probe molecular evolution at solid/liquid interface in general.

Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations.

Science.gov (United States)

Oulebsir, Fouad; Vermorel, Romain; Galliero, Guillaume

2018-01-16

With the advent of graphene material, membranes based on single-layer nanoporous solids appear as promising devices for fluid separation, be it liquid or gaseous mixtures. The design of such architectured porous materials would greatly benefit from accurate models that can predict their transport and separation properties. More specifically, there is no universal understanding of how parameters such as temperature, fluid loading conditions, or the ratio of the pore size to the fluid molecular diameter influence the permeation process. In this study, we address the problem of pure supercritical fluids diffusing through simplified models of single-layer porous materials. Basically, we investigate a toy model that consists of a single-layer lattice of Lennard-Jones interaction sites with a slit gap of controllable width. We performed extensive equilibrium and biased molecular dynamics simulations to document the physical mechanisms involved at the molecular scale. We propose a general constitutive equation for the diffusional transport coefficient derived from classical statistical mechanics and kinetic theory, which can be further simplified in the ideal gas limit. This transport coefficient relates the molecular flux to the fluid density jump across the single-layer membrane. It is found to be proportional to the accessible surface porosity of the single-layer porous solid and to a thermodynamic factor accounting for the inhomogeneity of the fluid close to the pore entrance. Both quantities directly depend on the potential of mean force that results from molecular interactions between solid and fluid atoms. Comparisons with the simulations data show that the kinetic model captures how narrowing the pore size below the fluid molecular diameter lowers dramatically the value of the transport coefficient. Furthermore, we demonstrate that our general constitutive equation allows for a consistent interpretation of the intricate effects of temperature and fluid loading

BIOESTABILIZATION ANAEROBIC SOLID WASTE ORGANIC:QUANTITATIVE ASPECTS

Directory of Open Access Journals (Sweden)

Valderi Duarte Leite

2015-01-01

Full Text Available It is estimated that in Brazil, the municipal solid waste produced are constituted on average 55% of fermentable organic solid waste and that this quantity can be applied in aerobic or anaerobic stabilization process. Anaerobic digestion is an important alternative for the treatment of different types of potentially fermentable waste, considering providing an alternative source of energy that can be used to replace fossil fuels. To perform the experimental part of this work was constructed and monitored an experimental system consisting of an anaerobic batch reactor, shredding unit of fermentable organic wastes and additional devices. Fermentable organic wastes consisted of leftover fruits and vegetables and were listed in EMPASA (Paraibana Company of Food and Agricultural Services, located in the city of Campina Grande- PB. The residues were collected and transported to the Experimental Station Biological Sewage Treatment (EXTRABES where they were processed and used for substrate preparation. The substrate consisted of a mixture of fermentable organic waste, more anaerobic sewage sludge in the proportion of 80 and 20 % respectively. In the specific case of this study, it was found that 1m3 of substrate concentration of total COD equal to 169 g L-1, considering the reactor efficiency equal to 80 %, the production of CH4 would be approximately 47.25 Nm3 CH4. Therefore, fermentable organic waste, when subjected to anaerobic treatment process produces a quantity of methane gas in addition to the partially biostabilized compound may be applied as a soil conditioning agent.

Collision induced fragmentation of fast molecular ions in solids and gases

International Nuclear Information System (INIS)

Gemmell, D.S.

1979-01-01

A brief review is given of recent high resolution measurements on fragments arising from the collision-induced dissociation of fast (MeV) molecular ions. For solid targets, strong wake effects are observed. For gaseous targets, excited electronic states of the projectile ions play an important role. Measurements of this type provide useful information on the charge states of fast ions traversing matter. The experimental techniques show promise as a unique method for determining the geometrical structures of the molecular-ion projectiles. 41 references

Soft templating strategies for the synthesis of mesoporous materials: inorganic, organic-inorganic hybrid and purely organic solids.

Science.gov (United States)

Pal, Nabanita; Bhaumik, Asim

2013-03-01

With the discovery of MCM-41 by Mobil researchers in 1992 the journey of the research on mesoporous materials started and in the 21st century this area of scientific investigation have extended into numerous branches, many of which contribute significantly in emerging areas like catalysis, energy, environment and biomedical research. As a consequence thousands of publications came out in large varieties of national and international journals. In this review, we have tried to summarize the published works on various synthetic pathways and formation mechanisms of different mesoporous materials viz. inorganic, organic-inorganic hybrid and purely organic solids via soft templating pathways. Generation of nanoscale porosity in a solid material usually requires participation of organic template (more specifically surfactants and their supramolecular assemblies) called structure-directing agent (SDA) in the bottom-up chemical reaction process. Different techniques employed for the syntheses of inorganic mesoporous solids, like silicas, metal doped silicas, transition and non-transition metal oxides, mixed oxides, metallophosphates, organic-inorganic hybrids as well as purely organic mesoporous materials like carbons, polymers etc. using surfactants are depicted schematically and elaborately in this paper. Moreover, some of the frontline applications of these mesoporous solids, which are directly related to their functionality, composition and surface properties are discussed at the appropriate places. Copyright © 2012 Elsevier B.V. All rights reserved.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

International Nuclear Information System (INIS)

Aradi, Balint; Frauenheim, Thomas

2015-01-01

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Science.gov (United States)

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Dipole-Oriented Molecular Solids Can Undergo a Phase Change and Still Maintain Electrical Polarization

Energy Technology Data Exchange (ETDEWEB)

Glavic, Artur G [ORNL; Cassidy, Andrew M [ORNL; Jorgensen, Mads Ry Ry [University of Aarhus, Denmark; Lauter, Valeria [ORNL; Rosu-Finsen, Alexander [Heriot-Watt University, Edinburgh, UK; Lasne, Jérôme [Heriot-Watt University, Edinburgh, UK; Jorgensen, Jakob [Aarhus University, Denmark; Iversen, Bo [ORNL; McCoustra, Martin [Heriot-Watt University, Edinburgh, UK; Field, David [University of Aarhus, Denmark

2016-10-02

It has recently been demonstrated that nanoscale molecular films can spontaneously assemble to self-generate intrinsic electric fields that can exceed 10⁸ V/m. These electric fields originate from polarization charges in the material that arise because the films self-assemble to orient molecular dipole moments. This has been called the spontelectric effect. Such growth of spontaneously polarized layers of molecular solids has implications for our understanding of how intermolecular interactions dictate the structure of molecular materials used in a range of applications, for example, molecular semiconductors, sensors, and catalysts. In this paper, we present the first in situ structural characterization of a representative spontelectric solid, nitrous oxide. Infrared spectroscopy, temperature-programmed desorption, and neutron reflectivity measurements demonstrate that polarized films of nitrous oxide undergo a structural phase transformation upon heating above 48 K. A mean-field model can be used to describe quantitatively the magnitude of the spontaneously generated field as a function of film-growth temperature, and this model also recreates the phase change. Finally, this reinforces the spontelectric model as a means of describing long-range dipole–dipole interactions and points to a new type of ordering in molecular thin films.

Self-organized molecular films with long-range quasiperiodic order.

Science.gov (United States)

Fournée, Vincent; Gaudry, Émilie; Ledieu, Julian; de Weerd, Marie-Cécile; Wu, Dongmei; Lograsso, Thomas

2014-04-22

Self-organized molecular films with long-range quasiperiodic order have been grown by using the complex potential energy landscape of quasicrystalline surfaces as templates. The long-range order arises from a specific subset of quasilattice sites acting as preferred adsorption sites for the molecules, thus enforcing a quasiperiodic structure in the film. These adsorption sites exhibit a local 5-fold symmetry resulting from the cut by the surface plane through the cluster units identified in the bulk solid. Symmetry matching between the C60 fullerene and the substrate leads to a preferred adsorption configuration of the molecules with a pentagonal face down, a feature unique to quasicrystalline surfaces, enabling efficient chemical bonding at the molecule-substrate interface. This finding offers opportunities to investigate the physical properties of model 2D quasiperiodic systems, as the molecules can be functionalized to yield architectures with tailor-made properties.

Obtaining S values for rectangular--solid tumors inside rectangular--solid host organs

International Nuclear Information System (INIS)

Stinchcomb, T.G.; Durham, J.S.; Fisher, D.R.

1991-01-01

A method is described for obtaining S values between a tumor and its host organ for use with the MIRD formalism. It applies the point-source specific absorbed fractions for an infinite water medium, tabulated by Berger, to a rectangular solid of arbitrary dimensions which contains a rectangular tumor of arbitrary dimensions. Contributions from pairs of source and target volume elements are summed for the S values between the tumor and itself, between the remaining healthy host organ and itself, and between the tumor and the remaining healthy host organ, with the reciprocity theorem assumed for the last. This method labeled MTUMOR, is interfaced with the widely used MIRDOSE program which incorporates the MIRD formalism. An example is calculated

Is ABPM clinically useful after pediatric solid organ transplantation?

Science.gov (United States)

Soergel, Marianne

2004-10-01

When ambulatory blood pressure monitoring (ABPM) is performed in populations with a high risk for secondary hypertension, such as solid organ transplant recipients, hypertension or abnormalities in circadian blood pressure variability are often discovered even in patients with normal office blood pressure (BP). To discuss whether ABPM should be routinely assessed in pediatric solid organ recipients, the available information on pathological findings, association of ABPM abnormalities with outcome parameters, and treatment options is reviewed. ABPM is a useful tool to optimize therapy in the large proportion of transplant recipients with confirmed hypertension. Whether the use of ABPM on a routine basis should be recommended for pediatric transplantation patients without office hypertension remains to be determined. Copyright 2004 Blackwell Munksgaard

Metal-organic frameworks with dynamic interlocked components

Science.gov (United States)

Vukotic, V. Nicholas; Harris, Kristopher J.; Zhu, Kelong; Schurko, Robert W.; Loeb, Stephen J.

2012-06-01

The dynamics of mechanically interlocked molecules such as rotaxanes and catenanes have been studied in solution as examples of rudimentary molecular switches and machines, but in this medium, the molecules are randomly dispersed and their motion incoherent. As a strategy for achieving a higher level of molecular organization, we have constructed a metal-organic framework material using a [2]rotaxane as the organic linker and binuclear Cu(II) units as the nodes. Activation of the as-synthesized material creates a void space inside the rigid framework that allows the soft macrocyclic ring of the [2]rotaxane to rotate rapidly, unimpeded by neighbouring molecular components. Variable-temperature 13C and 2H solid-state NMR experiments are used to characterize the nature and rate of the dynamic processes occurring inside this unique material. These results provide a blueprint for the future creation of solid-state molecular switches and molecular machines based on mechanically interlocked molecules.

Physical activity in recipients of solid organ transplantation

NARCIS (Netherlands)

van Adrichem, Edwin

2017-01-01

This thesis focusses on the level of physical activity after solid organ transplantation and factors associated with this level. Functional recovery after transplantation is not as good as expected. However, higher levels of physical activity after transplantation are associated with better

Solid-State Fermentation as a Novel Paradigm for Organic Waste Valorization: A Review

Directory of Open Access Journals (Sweden)

Noraziah Abu Yazid

2017-02-01

Full Text Available The abundance of organic solid waste throughout the world has become a common issue that needs complete management at every level. Also, the scarcity of fuel and the competition between food and substance as an alternative to a petroleum-based product has become a major problem that needs to be properly handled. An urge to find renewable substances for sustainable development results in a strategy to valorize organic solid waste using solid state fermentation (SSF and to manage the issue of solid wastes in a green approach. This paper reviews management of solid wastes using SSF, with regard to its current application, advantages and challenges, downstream processing in SSF, economic viewpoint, and future perspectives.

Molecular Clusters: Nanoscale Building Blocks for Solid-State Materials.

Science.gov (United States)

Pinkard, Andrew; Champsaur, Anouck M; Roy, Xavier

2018-04-17

The programmed assembly of nanoscale building blocks into multicomponent hierarchical structures is a powerful strategy for the bottom-up construction of functional materials. To develop this concept, our team has explored the use of molecular clusters as superatomic building blocks to fabricate new classes of materials. The library of molecular clusters is rich with exciting properties, including diverse functionalization, redox activity, and magnetic ordering, so the resulting cluster-assembled solids, which we term superatomic crystals (SACs), hold the promise of high tunability, atomic precision, and robust architectures among a diverse range of other material properties. Molecular clusters have only seldom been used as precursors for functional materials. Our team has been at the forefront of new developments in this exciting research area, and this Account focuses on our progress toward designing materials from cluster-based precursors. In particular, this Account discusses (1) the design and synthesis of molecular cluster superatomic building blocks, (2) their self-assembly into SACs, and (3) their resulting collective properties. The set of molecular clusters discussed herein is diverse, with different cluster cores and ligand arrangements to create an impressive array of solids. The cluster cores include octahedral M 6 E 8 and cubane M 4 E 4 (M = metal; E = chalcogen), which are typically passivated by a shell of supporting ligands, a feature upon which we have expanded upon by designing and synthesizing more exotic ligands that can be used to direct solid-state assembly. Building from this library, we have designed whole families of binary SACs where the building blocks are held together through electrostatic, covalent, or van der Waals interactions. Using single-crystal X-ray diffraction (SCXRD) to determine the atomic structure, a remarkable range of compositional variability is accessible. We can also use this technique, in tandem with vibrational

Progresses in organic field-effect transistors and molecular electronics

Institute of Scientific and Technical Information of China (English)

Wu Weiping; Xu Wei; Hu Wenping; Liu Yunqi; Zhu Daoben

2006-01-01

In the past years,organic semiconductors have been extensively investigated as electronic materials for organic field-effect transistors (OFETs).In this review,we briefly summarize the current status of organic field-effect transistors including materials design,device physics,molecular electronics and the applications of carbon nanotubes in molecular electronics.Future prospects and investigations required to improve the OFET performance are also involved.

Pediatric solid organ injury operative interventions and outcomes at Harborview Medical Center, before and after introduction of a solid organ injury pathway for pediatrics.

Science.gov (United States)

Dervan, Leslie A; King, Mary A; Cuschieri, Joseph; Rivara, Frederick P; Weiss, Noel S

2015-08-01

Although nonoperative management has become the standard of care for solid organ injury, variability exists in the care patients receive, and there are limited data regarding nonoperative management in patients with high grades of organ injury and substantial overall injury. We aimed to evaluate operative intervention frequency, including splenectomy, and patient outcomes before and after institution of the pediatric solid organ injury pathway at Harborview Medical Center (HMC) in 2005. This is a retrospective cohort study conducted at HMC for all pediatric solid organ injury patients from 2001 to 2012. Patients were identified in the Harborview Trauma Registry via DRG International Classification of Diseases-9th Rev. (ICD-9) codes for the presence of liver and spleen injuries. Demographic information, clinical characteristics, and ICD-9 procedure codes were also obtained from the trauma registry. Outcomes including splenectomy, a related abdominal surgery (exploratory laparotomy, spleen or liver repair, or splenectomy), mortality, and length of stay were compared between periods before and after 2005, adjusted for Injury Severity Score (ISS). The pediatric solid organ injury population at HMC (n = 712) has a high frequency of high-grade injury (35% Grade IV or V) and a high level of overall injury severity (median ISS, 21). Splenectomy was rare and remained stable over time despite an increase in severity of injury (from 2.4% to 0.8%, p = 0.44, among patients with isolated injury and from 4.0% to 3.3%, p = 0.78, among patients with nonisolated injury). Other abdominal surgeries also remained stable over time. Mortality decreased among patients with nonisolated injury (from 11.2% to 4.8%, p = 0.01). Length of stay decreased among patients with isolated organ injury, from a median of 4 days (interquartile range, 3-5 days) to 2 days (interquartile range, 2-3 days) (p the lower ISS strata among patients with nonisolated organ injury (from a median of 4 days to 2 days

Percutaneous Dilational Tracheotomy in Solid-Organ Transplant Recipients.

Science.gov (United States)

Ozdemirkan, Aycan; Ersoy, Zeynep; Zeyneloglu, Pinar; Gedik, Ender; Pirat, Arash; Haberal, Mehmet

2015-11-01

Solid-organ transplant recipients may require percutaneous dilational tracheotomy because of prolonged mechanical ventilation or airway issues, but data regarding its safety and effectiveness in solid-organ transplant recipients are scarce. Here, we evaluated the safety, effectiveness, and benefits in terms of lung mechanics, complications, and patient comfort of percutaneous dilational tracheotomy in solid-organ transplant recipients. Medical records from 31 solid-organ transplant recipients (median age of 41.0 years [interquartile range, 18.0-53.0 y]) who underwent percutaneous dilational tracheotomy at our hospital between January 2010 and March 2015 were analyzed, including primary diagnosis, comorbidities, duration of orotracheal intubation and mechanical ventilation, length of intensive care unit and hospital stays, the time interval between transplant to percutaneous dilational tracheotomy, Acute Physiology and Chronic Health Evaluation II score, tracheotomy-related complications, and pulmonary compliance and ratio of partial pressure of arterial oxygen to fraction of inspired oxygen. The median Acute Physiology and Chronic Health Evaluation II score on admission was 24.0 (interquartile range, 18.0-29.0). The median interval from transplant to percutaneous dilational tracheotomy was 105.5 days (interquartile range, 13.0-2165.0 d). The only major complication noted was left-sided pneumothorax in 1 patient. There were no significant differences in ratio of partial pressure of arterial oxygen to fraction of inspired oxygen before and after procedure (170.0 [interquartile range, 102.2-302.0] vs 210.0 [interquartile range, 178.5-345.5]; P = .052). However, pulmonary compliance results preprocedure and postprocedure were significantly different (0.020 L/cm H2O [interquartile range, 0.015-0.030 L/cm H2O] vs 0.030 L/cm H2O [interquartile range, 0.020-0.041 L/cm H2O); P = .001]). Need for sedation significantly decreased after tracheotomy (from 17 patients [54.8%] to

X-ray characterization of solid small molecule organic materials

Science.gov (United States)

Billinge, Simon; Shankland, Kenneth; Shankland, Norman; Florence, Alastair

2014-06-10

The present invention provides, inter alia, methods of characterizing a small molecule organic material, e.g., a drug or a drug product. This method includes subjecting the solid small molecule organic material to x-ray total scattering analysis at a short wavelength, collecting data generated thereby, and mathematically transforming the data to provide a refined set of data.

Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.

Science.gov (United States)

Stevens, Joanna S; Byard, Stephen J; Seaton, Colin C; Sadiq, Ghazala; Davey, Roger J; Schroeder, Sven L M

2014-01-21

The properties of nitrogen centres acting either as hydrogen-bond or Brønsted acceptors in solid molecular acid-base complexes have been probed by N 1s X-ray photoelectron spectroscopy (XPS) as well as (15)N solid-state nuclear magnetic resonance (ssNMR) spectroscopy and are interpreted with reference to local crystallographic structure information provided by X-ray diffraction (XRD). We have previously shown that the strong chemical shift of the N 1s binding energy associated with the protonation of nitrogen centres unequivocally distinguishes protonated (salt) from hydrogen-bonded (co-crystal) nitrogen species. This result is further supported by significant ssNMR shifts to low frequency, which occur with proton transfer from the acid to the base component. Generally, only minor chemical shifts occur upon co-crystal formation, unless a strong hydrogen bond is formed. CASTEP density functional theory (DFT) calculations of (15)N ssNMR isotropic chemical shifts correlate well with the experimental data, confirming that computational predictions of H-bond strengths and associated ssNMR chemical shifts allow the identification of salt and co-crystal structures (NMR crystallography). The excellent agreement between the conclusions drawn by XPS and the combined CASTEP/ssNMR investigations opens up a reliable avenue for local structure characterization in molecular systems even in the absence of crystal structure information, for example for non-crystalline or amorphous matter. The range of 17 different systems investigated in this study demonstrates the generic nature of this approach, which will be applicable to many other molecular materials in organic, physical, and materials chemistry.

New Approaches in Soil Organic Matter Fluorescence; A Solid Phase Fluorescence Approach

Science.gov (United States)

Bowman, M. M.; Sanclements, M.; McKnight, D. M.

2017-12-01

Fluorescence spectroscopy is a well-established technique to investigate the composition of organic matter in aquatic systems and is increasingly applied to soil organic matter (SOM). Current methods require that SOM be extracted into a liquid prior to analysis by fluorescence spectroscopy. Soil extractions introduce an additional layer of complexity as the composition of the organic matter dissolved into solution varies based upon the selected extractant. Water is one of the most commonly used extractant, but only extracts the water-soluble fraction of the SOM with the insoluble soil organic matter fluorescence remaining in the soil matrix. We propose the use of solid phase fluorescence on whole soils as a potential tool to look at the composition of organic matter without the extraction bias and gain a more complete understand of the potential for fluorescence as a tool in terrestrial studies. To date, the limited applications of solid phase fluorescence have ranged from food and agriculture to pharmaceutical with no clearly defined methods and limitations available. We are aware of no other studies that use solid phase fluorescence and thus no clear methods to look at SOM across a diverse set of soil types and ecosystems. With this new approach to fluorescence spectroscopy there are new challenges, such as blank correction, inner filter effect corrections, and sample preparation. This work outlines a novel method for analyzing soil organic matter using solid phase fluorescence across a wide range of soils collected from the National Ecological Observatory Network (NEON) eco-domains. This method has shown that organic matter content in soils must be diluted to 2% to reduce backscattering and oversaturation of the detector in forested soils. In mineral horizons (A) there is observed quenching of the humic-like organic matter, which is likely a result of organo-mineral complexation. Finally, we present preliminary comparisons between solid and liquid phase

Development of andrographolide molecularly imprinted polymer for solid-phase extraction

Science.gov (United States)

Yin, Xiaoying; Liu, Qingshan; Jiang, Yifan; Luo, Yongming

2011-06-01

A method employing molecularly imprinted polymer (MIP) as selective sorbent for solid-phase extraction (SPE) to pretreat samples was developed. The polymers were prepared by precipitation polymerization with andrographolide as template molecule. The structure of MIP was characterized and its static adsorption capacity was measured by the Scatchard equation. In comparison with C 18-SPE and non-imprinted polymer (NIP) SPE column, MIP-SPE column displays high selectivity and good affinity for andrographolide and dehydroandrographolide for extract of herb Andrographis paniculata ( Burm.f.) Nees (APN). MIP-SPE column capacity was 11.9 ± 0.6 μmol/g and 12.1 ± 0.5 μmol/g for andrographolide and dehydroandrographolide, respectively and was 2-3 times higher than that of other two columns. The precision and accuracy of the method developed were satisfactory with recoveries between 96.4% and 103.8% (RSD 3.1-4.3%, n = 5) and 96.0% and 104.2% (RSD 2.9-3.7%, n = 5) for andrographolide and dehydroandrographolide, respectively. Various real samples were employed to confirm the feasibility of method. This developed method demonstrates the potential of molecularly imprinted solid phase extraction for rapid, selective, and effective sample pretreatment.

Chemical effects induced by ion implantation in molecular solids

International Nuclear Information System (INIS)

Foti, G.; Calcagno, L.; Puglisi, O.

1983-01-01

Ion implantation in molecular solids as ice, frozen noble gases, benzene and polymers produces a large amount of new molecules compared to the starting materials. Mass and energy analysis of ejected molecules together with the erosion yield, are discussed for several ion-target combinations at low temperature. The observed phenomena are analyzed in terms of deposited ennergy in electronic and nuclear collisions, for incoming beams, as helium or argon, in the range 10-2000 keV. (orig.)

Dry anaerobic digestion of the organic fraction of municipal solid waste

NARCIS (Netherlands)

Brummeler, ten E.

1993-01-01

Anaerobic digestion is an attractive technology for solid waste management. This thesis describes the technological potentials of dry anaerobic digestion of the organic fraction of Municipal Solid Waste (MSW) using batch systems. In 1985 a research programme was started to develop the so-

Interface Engineering for Organic Electronics; Manufacturing of Hybrid Inorganic-Organic Molecular Crystal Devices

NARCIS (Netherlands)

de Veen, P.J.

2011-01-01

Organic semiconductors are at the basis of Organic Electronics. Objective of this dissertation is “to fabricate high-quality organic molecular single-crystal devices”, to explore the intrinsic properties of organic semiconductors. To achieve this, the in situ fabrication of complete field-effect

Ab initio study of structural and mechanical property of solid molecular hydrogens

Science.gov (United States)

Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

2015-06-01

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene.

Science.gov (United States)

Ryno, Sean M; Risko, Chad; Brédas, Jean-Luc

2014-04-30

Polarization energy corresponds to the stabilization of the cation or anion state of an atom or molecule when going from the gas phase to the solid state. The decrease in ionization energy and increase in electron affinity in the solid state are related to the (electronic and nuclear) polarization of the surrounding atoms and molecules in the presence of a charged entity. Here, through a combination of molecular mechanics and quantum mechanics calculations, we evaluate the polarization energies in two prototypical organic semiconductors, pentacene and 6,13-bis(2-(tri-isopropylsilyl)ethynyl)pentacene (TIPS-pentacene). Comparison of the results for the two systems reveals the critical role played by the molecular packing configurations in the determination of the polarization energies and provides physical insight into the experimental data reported by Lichtenberger and co-workers (J. Amer. Chem. Soc. 2010, 132, 580; J. Phys. Chem. C 2010, 114, 13838). Our results underline that the impact of packing configurations, well established in the case of the charge-transport properties, also extends to the polarization properties of π-conjugated materials.

Influenza vaccine strategies for solid organ transplant recipients.

Science.gov (United States)

Hirzel, Cédric; Kumar, Deepali

2018-05-15

The aim of this study was to highlight recent evidence on important aspects of influenza vaccination in solid organ transplant recipients. Influenza vaccine is the most evaluated vaccine in transplant recipients. The immunogenicity of the vaccine is suboptimal after transplantation. Newer formulations such as inactivated unadjuvanted high-dose influenza vaccine and the administration of a booster dose within the same season have shown to increase response rates. Intradermal vaccination and adjuvanted vaccines did not show clear benefit over standard influenza vaccines. Recent studies in transplant recipients do not suggest a higher risk for allograft rejection, neither after vaccination with a standard influenza vaccine nor after the administration of nonstandard formulation (high-dose, adjuvanted vaccines), routes (intradermally) or a booster dose. Nevertheless, influenza vaccine coverage in transplant recipients is still unsatisfactory low, potentially due to misinterpretation of risks and benefits. Annual influenza vaccination is well tolerated and is an important part of long-term care of solid organ transplant recipients.

Rabies Virus Transmission in Solid Organ Transplantation, China, 2015-2016.

Science.gov (United States)

Chen, Shuilian; Zhang, Heng; Luo, Meiling; Chen, Jingfang; Yao, Dong; Chen, Faming; Liu, Ruchun; Chen, Tianmu

2017-09-01

We report rabies virus transmission among solid organ transplantation recipients in Changsha, China, in 2016. Two recipients were confirmed to have rabies and died. Our findings suggest that more attention should be paid to the possibility of rabies virus transmission through organ transplantation for clinical and public health reasons.

Thiophene-Based Organic Semiconductors.

Science.gov (United States)

Turkoglu, Gulsen; Cinar, M Emin; Ozturk, Turan

2017-10-24

Thiophene-based π-conjugated organic small molecules and polymers are the research subject of significant current interest owing to their potential use as organic semiconductors in material chemistry. Despite simple and similar molecular structures, the hitherto reported properties of thiophene-based organic semiconductors are rather diverse. Design of high performance organic semiconducting materials requires a thorough understanding of inter- and intra-molecular interactions, solid-state packing, and the influence of both factors on the charge carrier transport. In this chapter, thiophene-based organic semiconductors, which are classified in terms of their chemical structures and their structure-property relationships, are addressed for the potential applications as organic photovoltaics (OPVs), organic field-effect transistors (OFETs) and organic light emitting diodes (OLEDs).

Controlling Molecular Doping in Organic Semiconductors.

Science.gov (United States)

Jacobs, Ian E; Moulé, Adam J

2017-11-01

The field of organic electronics thrives on the hope of enabling low-cost, solution-processed electronic devices with mechanical, optoelectronic, and chemical properties not available from inorganic semiconductors. A key to the success of these aspirations is the ability to controllably dope organic semiconductors with high spatial resolution. Here, recent progress in molecular doping of organic semiconductors is summarized, with an emphasis on solution-processed p-type doped polymeric semiconductors. Highlighted topics include how solution-processing techniques can control the distribution, diffusion, and density of dopants within the organic semiconductor, and, in turn, affect the electronic properties of the material. Research in these areas has recently intensified, thanks to advances in chemical synthesis, improved understanding of charged states in organic materials, and a focus on relating fabrication techniques to morphology. Significant disorder in these systems, along with complex interactions between doping and film morphology, is often responsible for charge trapping and low doping efficiency. However, the strong coupling between doping, solubility, and morphology can be harnessed to control crystallinity, create doping gradients, and pattern polymers. These breakthroughs suggest a role for molecular doping not only in device function but also in fabrication-applications beyond those directly analogous to inorganic doping. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interaction enthalpies of solid human serum albumin with water-dioxane mixtures: comparison with water and organic solvent vapor sorption

International Nuclear Information System (INIS)

Sirotkin, Vladimir A.; Faizullin, Djihanguir A.

2004-01-01

Enthalpy changes (ΔH tot ) on the immersion of dehydrated human serum albumin (HSA) into water-dioxane mixtures have been measured using a Setaram BT-2.15 calorimeter at 298 K. Thermodynamic activity of water was varied from 0 to 1. Calorimetric results are discussed together with the FTIR-spectroscopic data on water and organic solvent vapor adsorption/desorption isotherms on solid HSA. Dioxane sorption exhibits a pronounced hysteresis. Calorimetric and dioxane desorption dependencies consist of two parts. No dioxane sorption was observed in low water activity region (a w tot values are close to zero. At water activity about 0.5 the sharp exothermic drop of the interaction enthalpy values was observed. This exothermic drop is accompanied by the sharp increase in the amount of sorbed dioxane and additional water sorption (compared with that for pure water). Dioxane adsorption branch resembles a smooth curve. In this case, solid HSA binds more than 300 mol dioxane/mol HSA at low water activities. By using a water activity-based comparison we distinguished between dioxane-assisted and dioxane-competitive effect on water sorption. The obtained results demonstrate that the hydration 'history' of solid protein is an important factor that controls as the state of protein macromolecule as well as the sorption of low-molecular organic molecules

Towards Molecular Characterization of Mineral-Organic Matter Interface Using In Situ Liquid Secondary Ion Mass Spectrometry

Science.gov (United States)

Zhu, Z.; Yu, X. Y.

2017-12-01

Organo-Mineral-Microbe interactions in terrestrial ecosystems are of great interest. Quite a few models have been developed through extensive efforts in this field. However, predictions from current models are far from being accurate, and many debates still exist. One of the major reasons is that most experimental data generated from bulk analysis, and the information of molecular dynamics occurring at mineral-organic matter interface is rare. Such information has been difficult to obtain, due to lack of suitable in situ analysis tools. Recently, we have developed in situ liquid secondary ion mass spectrometry (SIMS) at Pacific Northwest National Laboratory1, and it has shown promise to provide both elemental and molecular information at vacuum-liquid and solid-liquid interfaces.2 In this presentation, we demonstrate that in situ liquid SIMS can provide critical molecular information at solid substrate-live biofilm interface.3 Shewanella oneidensis is used as a model micro-organism and silicon nitride as a model mineral surface. Of particular interest, biologically relevant water clusters have been first observed in the living biofilms. Characteristic fragments of biofilm matrix components such as proteins, polysaccharides, and lipids can be molecularly examined. Furthermore, characteristic fatty acids (e.g., palmitic acid), quinolone signal, and riboflavin fragments were found to respond after the biofilm is treated with Cr(VI), leading to biofilm dispersal. Significant changes in water clusters and quorum sensing signals indicative of intercellular communication in the aqueous environment were observed, suggesting that they might result in fatty acid synthesis and inhibition of riboflavin production. The Cr(VI) reduction seems to follow the Mtr pathway leading to Cr(III) formation. Our approach potentially opens a new avenue for in-situ understanding of mineral-organo or mineral-microbe interfaces using in situ liquid SIMS and super resolution fluorescence

Selectivity of primary events in the radiation chemistry of organic solids and polymers as revealed by model studies of ionized molecules

International Nuclear Information System (INIS)

Feldman, V.

2006-01-01

Selectivity of the primary chemical events induced by ionizing radiation in molecular systems is the key issue of basic radiation chemistry, which is crucially important for controlling the radiation sensitivity of various-type organic and polymeric materials and designing new effective approaches to the radiation modification. In the past decade we have demonstrated that many features of selective localization of the radiation-induced effects in molecular solids can be understood on the basis of model studies of the primary ionized molecules in rigid low-temperature matrices. This talk will outline the key results of these studies and possible implications for radiation chemistry of vatious systems. In particular, the following aspects will be considered: (1) Spectroscopic characteristics of ustable ionized molecules in low-temperature matrices and their correlations with the site-selective reactivity. (2) Experimental modeling of the effect of excess energy on the properties of primary ionized molecules in condensed phases. (3) Intramolecular long-range effects with particular impact on the properties of ionized bifunctional molecules of X-(CH 2 ) n -X and X-(CH 2 ) n -Y types. (4) Modeling of intermolecular long-range positive hole transfer between molecular traps with close ionization energy and manifestations of 'fine tuning' effects resulting from conformation variations and intermolecular interactions. Several illustrative examples of correlation between the properties of primary ionized molecules and selectivity of the radiation-chemical transformations in organic solids and macromolecules will be presented. Finally, the problem of prediction of the radiation-chemical behaviour of complex organic systems on the basis of limited spectroscopic information and quantum-chemical data obtained for model systems will be addressed. This work was supported by the Russian Foundation for Basic Research (Project No. 06-03-33104) and the Russian Academy of Sciences

Generic tacrolimus in solid organ transplantation

DEFF Research Database (Denmark)

Taube, D; Jones, G; O'Beirne, J

2014-01-01

The availability of a wide range of immunosuppressive therapies has revolutionized the management of patients who have undergone solid organ transplantation (SOT). However, the cost of immunosuppressive drugs remains high. This situation has led to the development of generic equivalents, which...... innovator tacrolimus drug (Prograf) in both healthy volunteers and kidney transplant patients. Clinical experience with this generic tacrolimus formulation has also been established in both de novo and conversion patients who have undergone kidney and liver transplantation, as well as in conversion of other...

Molecular electronics with single molecules in solid-state devices.

Science.gov (United States)

Moth-Poulsen, Kasper; Bjørnholm, Thomas

2009-09-01

The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule, and on how the electron transport properties of the molecule depend on the strength of the electronic coupling between it and the electrodes. A variety of phenomena are observed depending on whether this coupling is weak, intermediate or strong.

Ejecting intact large molecular structures by C{sub 60} ion impact upon bio-organic solids; Ejection de tres grandes structures moleculaires intactes par impact de C{sub 60} sur des solides bioorganiques

Energy Technology Data Exchange (ETDEWEB)

Brunelle, A.; Della Negra, S.; Deprun, C.; Depauw, J.; Jacquet, D.; Le Beyec, Y.; Pautrat, N. [Experimental Research Division, Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France); Haakansson, P. [Division of Ion Physics, Angstrom Laboratory, Uppsala Univ. Uppsala (Sweden)

1999-11-01

C{sub 60} molecules accelerated to MeV energies (20 MeV) have been used to induce the desorption-ionization of large bio-molecules from solid samples. In the case of the trypsin molecules, the secondary molecular ion emission yield is about two orders of magnitude larger than with MeV atomic ions. This is a consequence of the very high energy density deposited in solids by 20 MeV C{sub 60} projectiles that gives rise to a large amount of matter ejected after each impact. Although time-of-flight mass spectra can be recorded within a few seconds, it is more the mechanistic aspects in comparison with other particle induced desorption methods, which are the objective of these first results with energetic fullerenes. (authors) 1 fig.

Indirect recognition of HLA epitopes in solid organ transplantation

NARCIS (Netherlands)

Geneugelijk, C.C.A.

2017-01-01

Alloreactivity due to HLA mismatches between donor and recipient remains the major limiting factor in successful graft outcome after solid organ transplantation. However, the immunogenicity of individual HLA mismatches is highly variable. Therefore, epitope-based HLA matching may be a sophisticated

Thienoacene-based organic semiconductors.

Science.gov (United States)

Takimiya, Kazuo; Shinamura, Shoji; Osaka, Itaru; Miyazaki, Eigo

2011-10-11

Thienoacenes consist of fused thiophene rings in a ladder-type molecular structure and have been intensively studied as potential organic semiconductors for organic field-effect transistors (OFETs) in the last decade. They are reviewed here. Despite their simple and similar molecular structures, the hitherto reported properties of thienoacene-based OFETs are rather diverse. This Review focuses on four classes of thienoacenes, which are classified in terms of their chemical structures, and elucidates the molecular electronic structure of each class. The packing structures of thienoacenes and the thus-estimated solid-state electronic structures are correlated to their carrier transport properties in OFET devices. With this perspective of the molecular structures of thienoacenes and their carrier transport properties in OFET devices, the structure-property relationships in thienoacene-based organic semiconductors are discussed. The discussion provides insight into new molecular design strategies for the development of superior organic semiconductors. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Assessment of acute kidney injury with T1 mapping MRI following solid organ transplantation

Energy Technology Data Exchange (ETDEWEB)

Peperhove, Matti; Vo Chieu, Van Dai; Gutberlet, Marcel; Hartung, Dagmar; Tewes, Susanne; Wacker, Frank; Hueper, Katja [Hannover Medical School, Diagnostic and Interventional Radiology, Hannover (Germany); Jang, Mi-Sun; Gwinner, Wilfried; Haller, Hermann; Gueler, Faikah [Nephrology, Hannover Medical School, Hannover (Germany); Warnecke, Gregor; Fegbeutel, Christiane; Haverich, Axel [Hannover Medical School, Cardiothoracic, Transplantation and Vascular Surgery, Hannover (Germany); Lehner, Frank [Hannover Medical School, General, Abdominal and Transplant Surgery, Hannover (Germany); Braesen, Jan Hinrich [Pathology, Hannover Medical School, Hannover (Germany)

2018-01-15

To evaluate T1 mapping as a non-invasive, functional MRI biomarker in patients shortly after solid organ transplantation to detect acute postsurgical kidney damage and to correlate T1 times with renal function. 101 patients within 2 weeks after solid organ transplantation (49 kidney transplantation, 52 lung transplantation) and 14 healthy volunteers were examined by MRI between July 2012 and April 2015 using the modified Look-Locker inversion recovery (MOLLI) sequence. T1 times in renal cortex and medulla and the corticomedullary difference were compared between groups using one-way ANOVA adjusted for multiple comparison with the Tukey test, and T1 times were correlated with renal function using Pearson's correlation. Compared to healthy volunteers T1 times were significantly increased after solid organ transplantation in the renal cortex (healthy volunteers 987 ± 102 ms; kidney transplantation 1299 ± 101 ms, p < 0.001; lung transplantation 1058 ± 96 ms, p < 0.05) and to a lesser extent in the renal medulla. Accordingly, the corticomedullary difference was diminished shortly after solid organ transplantation. T1 changes were more pronounced following kidney compared to lung transplantation, were associated with the stage of renal impairment and significantly correlated with renal function. T1 mapping may be helpful for early non-invasive assessment of acute kidney injury and renal pathology following major surgery such as solid organ transplantation. (orig.)

Assessment of acute kidney injury with T1 mapping MRI following solid organ transplantation

International Nuclear Information System (INIS)

Peperhove, Matti; Vo Chieu, Van Dai; Gutberlet, Marcel; Hartung, Dagmar; Tewes, Susanne; Wacker, Frank; Hueper, Katja; Jang, Mi-Sun; Gwinner, Wilfried; Haller, Hermann; Gueler, Faikah; Warnecke, Gregor; Fegbeutel, Christiane; Haverich, Axel; Lehner, Frank; Braesen, Jan Hinrich

2018-01-01

To evaluate T1 mapping as a non-invasive, functional MRI biomarker in patients shortly after solid organ transplantation to detect acute postsurgical kidney damage and to correlate T1 times with renal function. 101 patients within 2 weeks after solid organ transplantation (49 kidney transplantation, 52 lung transplantation) and 14 healthy volunteers were examined by MRI between July 2012 and April 2015 using the modified Look-Locker inversion recovery (MOLLI) sequence. T1 times in renal cortex and medulla and the corticomedullary difference were compared between groups using one-way ANOVA adjusted for multiple comparison with the Tukey test, and T1 times were correlated with renal function using Pearson's correlation. Compared to healthy volunteers T1 times were significantly increased after solid organ transplantation in the renal cortex (healthy volunteers 987 ± 102 ms; kidney transplantation 1299 ± 101 ms, p < 0.001; lung transplantation 1058 ± 96 ms, p < 0.05) and to a lesser extent in the renal medulla. Accordingly, the corticomedullary difference was diminished shortly after solid organ transplantation. T1 changes were more pronounced following kidney compared to lung transplantation, were associated with the stage of renal impairment and significantly correlated with renal function. T1 mapping may be helpful for early non-invasive assessment of acute kidney injury and renal pathology following major surgery such as solid organ transplantation. (orig.)

Study of the molecular mobility of methyl-methacrylate and methacrylic acid copolymers by solid state NMR

International Nuclear Information System (INIS)

Tavares, Maria Ines B.; Mansur, Claudia R.E.; Monteiro, Elisabeth E.C.

1997-01-01

Several methyl-methacrylate/methacrylic acid copolymers were prepared in the presence of concentrated nitric acid. The obtained copolymers were characterized by molecular weigh determination and hydrolization degree. The molecular mobility of these copolymers was studied by solid state nuclear magnetic resonance. Results are presented

Future immunosuppressive agents in solid-organ transplantation.

Science.gov (United States)

Gabardi, Steven; Cerio, Jeffrey

2004-06-01

To review the pharmacology, pharmacokinetics, efficacy, and safety of mycophenolate sodium, everolimus, and FTY720. Clinical trials and abstracts evaluating mycophenolate sodium, everolimus, and FTY720 in solid-organ transplantation were considered for evaluation. English-language studies and published abstracts were selected for inclusion. Mycophenolate sodium has recently been approved by the Food and Drug Adminstration for marketing in the United States; everolimus and FTY720 are immunosuppressive agents that may soon be available in the United States. These agents have proven efficacy in reducing the incidence of acute rejection in solid-organ transplantation. Clinical trials have shown that these newer agents are relatively well tolerated. The most common adverse events associated with these agents were gastrointestinal and hematologic effects (mycophenolate sodium); hyperlipidemia, increased serum creatinine, and hematologic effects (everolimus): and gastrointestinal effects, headache, and bradycardia (FTY720). Mycophenolate sodium has been approved in some European countries and the United States. Everolimus has been approved in some European countries and a new drug application has been submitted to the Food and Drug Administration. FTY720 is currently in phase III clinical trials and submission to the Food and Drug Administration for approval is a few years away. The approval of these agents will furnish the transplant practitioner with even more options for immunosuppression.

Tracing the 4000 year history of organic thin films: From monolayers on liquids to multilayers on solids

Energy Technology Data Exchange (ETDEWEB)

Greene, J. E. [University of Illinois, Urbana, Illinois 61801 (United States); Linköping University, 581 83 Linköping (Sweden); National Taiwan University of Science and Technology, Taipei 10607, Taiwan (China)

2015-03-15

The recorded history of organic monolayer and multilayer thin films spans approximately 4000 years. Fatty-acid-based monolayers were deposited on water by the ancients for applications ranging from fortune telling in King Hammurabi's time (∼1800 BC, Mesopotamia) to stilling choppy waters for sailors and divers as reported by the Roman philosopher Pliny the Elder in ∼78 AD, and then much later (1774) by the peripatetic American statesman and natural philosopher Benjamin Franklin, to Japanese “floating-ink” art (suminagashi) developed ∼1000 years ago. The modern science of organic monolayers began in the late-1800s/early-1900s with experiments by Lord Rayleigh and the important development by Agnes Pockels, followed two decades later by Irving Langmuir, of the tools and technology to measure the surface tension of liquids, the surface pressure of organic monolayers deposited on water, interfacial properties, molecular conformation of the organic layers, and phase transitions which occur upon compressing the monolayers. In 1935, Katherine Blodgett published a landmark paper showing that multilayers can be synthesized on solid substrates, with controlled thickness and composition, using an apparatus now known as the Langmuir-Blodgett (L-B) trough. A disadvantage of LB films for some applications is that they form weak physisorbed bonds to the substrate. In 1946, Bigelow, Pickett, and Zisman demonstrated, in another seminal paper, the growth of organic self-assembled monolayers (SAMs) via spontaneous adsorption from solution, rather than from the water/air interface, onto SiO{sub 2} and metal substrates. SAMs are close-packed two-dimensional organic crystals which exhibit strong covalent bonding to the substrate. The first multicomponent adsorbed monolayers and multilayer SAMs were produced in the early 1980s. Langmuir monolayers, L-B multilayers, and self-assembled mono- and multilayers have found an extraordinarily broad range of applications including

Tracing the 4000 year history of organic thin films: From monolayers on liquids to multilayers on solids

International Nuclear Information System (INIS)

Greene, J. E.

2015-01-01

The recorded history of organic monolayer and multilayer thin films spans approximately 4000 years. Fatty-acid-based monolayers were deposited on water by the ancients for applications ranging from fortune telling in King Hammurabi's time (∼1800 BC, Mesopotamia) to stilling choppy waters for sailors and divers as reported by the Roman philosopher Pliny the Elder in ∼78 AD, and then much later (1774) by the peripatetic American statesman and natural philosopher Benjamin Franklin, to Japanese “floating-ink” art (suminagashi) developed ∼1000 years ago. The modern science of organic monolayers began in the late-1800s/early-1900s with experiments by Lord Rayleigh and the important development by Agnes Pockels, followed two decades later by Irving Langmuir, of the tools and technology to measure the surface tension of liquids, the surface pressure of organic monolayers deposited on water, interfacial properties, molecular conformation of the organic layers, and phase transitions which occur upon compressing the monolayers. In 1935, Katherine Blodgett published a landmark paper showing that multilayers can be synthesized on solid substrates, with controlled thickness and composition, using an apparatus now known as the Langmuir-Blodgett (L-B) trough. A disadvantage of LB films for some applications is that they form weak physisorbed bonds to the substrate. In 1946, Bigelow, Pickett, and Zisman demonstrated, in another seminal paper, the growth of organic self-assembled monolayers (SAMs) via spontaneous adsorption from solution, rather than from the water/air interface, onto SiO 2 and metal substrates. SAMs are close-packed two-dimensional organic crystals which exhibit strong covalent bonding to the substrate. The first multicomponent adsorbed monolayers and multilayer SAMs were produced in the early 1980s. Langmuir monolayers, L-B multilayers, and self-assembled mono- and multilayers have found an extraordinarily broad range of applications including

Organically bound sulphur in coal: A molecular approach

NARCIS (Netherlands)

Sinninghe Damsté, J.S.; Leeuw, J.W. de

1992-01-01

A critical review of literature concerning the molecular characterization of low and high molecular weight organosulphur constitutents present in coal as well as a detailed analysis of organic sulphur compounds present in flash evaporates and pyrolysates of a suite of coals ranging in sulphur

Production of organic-semiconductor nanostructures by solid-phase wetting. Guided growth, molecular data storage, and local coadsorption; Erzeugung organischer Halbleiter-Nanostrukturen durch Festphasenbenetzung. Gefuehrtes Wachstum, molekulare Datenspeicherung und lokale Koadsorption

Energy Technology Data Exchange (ETDEWEB)

Trixler, Frank

2007-09-10

The present thesis treats questions from the interdisciplinary field of nanosciences by studies by means of scanning tunneling microscopy and computer chemistry. The main part of this thesis is the presentation of a novel structure formation process on molecular level. The presented model describes this process by nanocrystals, which show - suspended in a matrix - in contact with a crystal surface a behaviour, which is in spite present solid-state properties (crystalline order) similar to the behaviour of liquid drops in the wetting of surfaces. Starting from this the technological potential of this new process is made accessible.: 1.) Adsorbate structures of a series of organic semiconductors are described for the first time. By this it is additionally shown that by supramolecular solid-phase wetting unsolvable semiconductor molecules can be very simply and under environmental conditions orderedly adsorbed. 2.) An explanation model is developed, by which the hitherto not understandable molecular data storage by means of PTCDA molecules can be theoretically explained and extended to further molecules. 3.) The development of a nanofabrication concept is presented, which allows a local control of the growth of nanostructures. The advance against a classical molecule-for-molecule performed nanostructuration lies therein that by the tip of a scanning tunneling microscope solely the information of growth directions is locally to be brought into the system, the actual formation of the structures however takes place by independently running and by this qualitatively and timely highly efficient growth processes. 4.) A procedure is presented, which allows a local adsorption of molecules to ordered layers within a layer of other molecules and by this makes possible the formation of heterogeneous adsorbate layers.

Process for the restoration of solids contaminated with hydrocarbons and heavy organic compounds

International Nuclear Information System (INIS)

Bala, G.A.; Thomas, C.P.; Jackson, J.D.; McMillin, R.A.

1994-01-01

Processes have been developed for the restoration of environments contaminated with hydrocarbons and heavy organics. The intended product is a field deployable materials handling system and phase separation process ranging in size from 1 yd 3 /hr to 50 yd 3 /hr for commercial application to environmental problems associated with the exploration, production, refining and transport of petroleum, petroleum products and organic chemicals. Effluents from contaminated sites will be clean solids (classified by size if appropriate), and the concentrated contaminant. The technology is based on biochemical solvation, liquid/liquid and liquid/solid extractions, materials classification, mechanical and hydraulic scrubbing, and phase separation of organic and aqueous phases. Fluid use is minimized through utilization of closed-loop (recycle) systems. Contaminants that are removed from the solid materials may be destroyed, disposed of using existing technologies, or used on-site for cogeneration of /power for plant operations. Additionally, if the contaminant is a valued product, the material may be recovered for application or sale. Clean solid material is not sterilized and may be returned to normal agricultural, commercial, residential or recreational use in most instances

Microencapsulated Comb-Like Polymeric Solid-Solid Phase Change Materials via In-Situ Polymerization

Directory of Open Access Journals (Sweden)

Wei Li

2018-02-01

Full Text Available To enhance the thermal stability and permeability resistance, a comb-like polymer with crystallizable side chains was fabricated as solid-solid phase change materials (PCMs inside the cores of microcapsules and nanocapsules prepared via in-situ polymerization. In this study, the effects on the surface morphology and microstructure of micro/nanocapsules caused by microencapsulating different types of core materials (i.e., n-hexadecane, ethyl hexadecanoate, hexadecyl acrylate and poly(hexadecyl acrylate were systematically studied via field emission scanning electron microscope (FE-SEM and transmission electron microscope (TEM. The confined crystallization behavior of comb-like polymer PCMs cores was investigated via differential scanning calorimeter (DSC. Comparing with low molecular organic PCMs cores, the thermal stability of PCMs microencapsulated comb-like polymer enhanced significantly, and the permeability resistance improved obviously as well. Based on these resultant analysis, the microencapsulated comb-like polymeric PCMs with excellent thermal stability and permeability resistance showed promising foreground in the field of organic solution spun, melt processing and organic coating.

Quantum interference between multi photon absorption pathways in organic solid

International Nuclear Information System (INIS)

Rebane, A.; Christensson, N.; Drobizhev, M.; Stepanenko, Y.; Spangler, C.W.

2007-01-01

We demonstrate spatial interference fringe pattern by simultaneous one- and three-photon absorption of UV and near-IR femtosecond pulses in thin film organic solid at room temperature. We use organic dendrimers that are specially designed to have strong fluorescence and very large three-photon absorption cross-section. High fringe visibility allows the quantum interference to be observed by eye

Molecular characterization of dissolved organic matter in freshwater wetlands of the Florida Everglades.

Science.gov (United States)

Lu, X Q; Maie, N; Hanna, J V; Childers, D L; Jaffé, R

2003-06-01

In this study, the molecular composition of dissolved organic matter (DOM), collected from wetlands of the Southern Everglades, was examined using a variety of analytical techniques in order to characterize its sources and transformation in the environment. The methods applied for the characterization of DOM included fluorescence spectroscopy, solid state 13C CPMAS NMR spectroscopy, and pyrolysis-GC/MS. The relative abundance of protein-like components and carbohydrates increased from the canal site to more remote freshwater marsh sites suggesting that significant amounts of non-humic DOM are autochthonously produced within the freshwater marshes, and are not exclusively introduced through canal inputs. Such in situ DOM production is important when considering how DOM from canals is processed and transported to downstream estuaries of Florida Bay.

Supramolecular chemistry: from molecular information towards self-organization and complex matter

International Nuclear Information System (INIS)

Lehn, Jean-Marie

2004-01-01

Molecular chemistry has developed a wide range of very powerful procedures for constructing ever more sophisticated molecules from atoms linked by covalent bonds. Beyond molecular chemistry lies supramolecular chemistry, which aims at developing highly complex chemical systems from components interacting via non-covalent intermolecular forces. By the appropriate manipulation of these interactions, supramolecular chemistry became progressively the chemistry of molecular information, involving the storage of information at the molecular level, in the structural features, and its retrieval, transfer, and processing at the supramolecular level, through molecular recognition processes operating via specific interactional algorithms. This has paved the way towards apprehending chemistry also as an information science. Numerous receptors capable of recognizing, i.e. selectively binding, specific substrates have been developed, based on the molecular information stored in the interacting species. Suitably functionalized receptors may perform supramolecular catalysis and selective transport processes. In combination with polymolecular organization, recognition opens ways towards the design of molecular and supramolecular devices based on functional (photoactive, electroactive, ionoactive, etc) components. A step beyond preorganization consists in the design of systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined supramolecular architectures by self-assembly from their components. Self-organization processes, directed by the molecular information stored in the components and read out at the supramolecular level through specific interactions, represent the operation of programmed chemical systems. They have been implemented for the generation of a variety of discrete functional architectures of either organic or inorganic nature. Self-organization processes also give access to advanced supramolecular materials, such as

Statistical ensembles and molecular dynamics studies of anisotropic solids. II

International Nuclear Information System (INIS)

Ray, J.R.; Rahman, A.

1985-01-01

We have recently discussed how the Parrinello--Rahman theory can be brought into accord with the theory of the elastic and thermodynamic behavior of anisotropic media. This involves the isoenthalpic--isotension ensemble of statistical mechanics. Nose has developed a canonical ensemble form of molecular dynamics. We combine Nose's ideas with the Parrinello--Rahman theory to obtain a canonical form of molecular dynamics appropriate to the study of anisotropic media subjected to arbitrary external stress. We employ this isothermal--isotension ensemble in a study of a fcc→ close-packed structural phase transformation in a Lennard-Jones solid subjected to uniaxial compression. Our interpretation of the Nose theory does not involve a scaling of the time variable. This latter fact leads to simplifications when studying the time dependence of quantities

Pyrolysis-GCMS Analysis of Solid Organic Products from Catalytic Fischer-Tropsch Synthesis Experiments

Science.gov (United States)

Locke, Darren R.; Yazzie, Cyriah A.; Burton, Aaron S.; Niles, Paul B.; Johnson, Natasha M.

2015-01-01

Abiotic synthesis of complex organic compounds in the early solar nebula that formed our solar system is hypothesized to occur via a Fischer-Tropsch type (FTT) synthesis involving the reaction of hydrogen and carbon monoxide gases over metal and metal oxide catalysts. In general, at low temperatures (less than 200 C), FTT synthesis is expected to form abundant alkane compounds while at higher temperatures (greater than 200 C) it is expected to product lesser amounts of n-alkanes and greater amounts of alkene, alcohol, and polycyclic aromatic hydrocarbons (PAHs). Experiments utilizing a closed-gas circulation system to study the effects of FTT reaction temperature, catalysts, and number of experimental cycles on the resulting solid insoluble organic products are being performed in the laboratory at NASA Goddard Space Flight Center. These experiments aim to determine whether or not FTT reactions on grain surfaces in the protosolar nebula could be the source of the insoluble organic matter observed in meteorites. The resulting solid organic products are being analyzed at NASA Johnson Space Center by pyrolysis gas chromatography mass spectrometry (PY-GCMS). PY-GCMS yields the types and distribution of organic compounds released from the insoluble organic matter generated from the FTT reactions. Previously, exploratory work utilizing PY-GCMS to characterize the deposited organic materials from these reactions has been reported. Presented here are new organic analyses using magnetite catalyst to produce solid insoluble organic FTT products with varying reaction temperatures and number of experimental cycles.

Organization of a radioisotope based molecular biology laboratory

International Nuclear Information System (INIS)

2006-12-01

Polymerase chain reaction (PCR) has revolutionized the application of molecular techniques to medicine. Together with other molecular biology techniques it is being increasingly applied to human health for identifying prognostic markers and drug resistant profiles, developing diagnostic tests and genotyping systems and for treatment follow-up of certain diseases in developed countries. Developing Member States have expressed their need to also benefit from the dissemination of molecular advances. The use of radioisotopes, as a step in the detection process or for increased sensitivity and specificity is well established, making it ideally suitable for technology transfer. Many molecular based projects using isotopes for detecting and studying micro organisms, hereditary and neoplastic diseases are received for approval every year. In keeping with the IAEA's programme, several training activities and seminars have been organized to enhance the capabilities of developing Member States to employ in vitro nuclear medicine technologies for managing their important health problems and for undertaking related basic and clinical research. The background material for this publication was collected at training activities and from feedback received from participants at research and coordination meetings. In addition, a consultants' meeting was held in June 2004 to compile the first draft of this report. Previous IAEA TECDOCS, namely IAEA-TECDOC-748 and IAEA-TECDOC-1001, focused on molecular techniques and their application to medicine while the present publication provides information on organization of the laboratory, quality assurance and radio-safety. The technology has specific requirements of the way the laboratory is organized (e.g. for avoiding contamination and false positives in PCR) and of quality assurance in order to provide accurate information to decision makers. In addition while users of the technology accept the scientific rationale of using radio

Structural changes of organic solids caused by irradiation: raman study at very low temperatures

International Nuclear Information System (INIS)

Hase, Hirotomo; Ishioka, Kunie; Miyatake, Yoko.

1995-01-01

In this paper we first describe a simple liquid helium cryostat and a device of making and mounting organic solid samples. We then present the Raman spectra for irradiated ethanol crystal that were obtained by using the new cryostat and demonstrate how the Raman method is useful for getting insight into structural changes of organic solids caused by irradiation. (J.P.N.)

Field-effect transistors based on self-organized molecular nanostripes

DEFF Research Database (Denmark)

Cavallini, M.; Stoliare, P.; Moulin, J.-F.

2005-01-01

Charge transport properties in organic semiconductors depend strongly on molecular order. Here we demonstrate field-effect transistors where drain current flows through a precisely defined array of nanostripes made of crystalline and highly ordered molecules. The molecular stripes are fabricated ...... by the menisci once the critical concentration is reached and self-organizes into molecularly ordered stripes 100-200 nm wide and a few monolayers high. The charge mobility measured along the stripes is 2 orders of magnitude larger than the values measured for spin-coated thin films....... across the channel of the transistor by a stamp-assisted deposition of the molecular semiconductors from a solution. As the solvent evaporates, the capillary forces drive the solution to form menisci under the stamp protrusions. The solute precipitates only in the regions where the solution is confined...

Measurement of incident molecular temperature in the formation of organic thin films

Science.gov (United States)

Abe, Takahiro; Matsubara, Ryosuke; Hayakawa, Munetaka; Shimoyama, Akifumi; Tanaka, Takaaki; Tsuji, Akira; Takahashi, Yoshikazu; Kubono, Atsushi

2018-03-01

To investigate the effects of incident molecular temperature on organic-thin-film growth by vacuum evaporation, quantitative analysis of molecular temperature is required. In this study, we propose a method of determining molecular temperature based on the heat exchange between a platinum filament and molecular vapor. Molecular temperature is estimated from filament temperature, which remains unchanged even under molecular vapor supply. The results indicate that our method has sufficient sensitivity to evaluate the molecular temperature under the typical growth rate used for fabrication of functional organic thin films.

Revisiting the elemental composition and the calorific value of the organic fraction of municipal solid wastes.

Science.gov (United States)

Komilis, Dimitrios; Evangelou, Alexandros; Giannakis, Georgios; Lymperis, Constantinos

2012-03-01

In this work, the elemental content (C, N, H, S, O), the organic matter content and the calorific value of various organic components that are commonly found in the municipal solid waste stream were measured. The objective of this work was to develop an empirical equation to describe the calorific value of the organic fraction of municipal solid waste as a function of its elemental composition. The MSW components were grouped into paper wastes, food wastes, yard wastes and plastics. Sample sizes ranged from 0.2 to 0.5 kg. In addition to the above individual components, commingled municipal solid wastes were sampled from a bio-drying facility located in Crete (sample sizes ranged from 8 to 15 kg) and were analyzed for the same parameters. Based on the results of this work, an improved empirical model was developed that revealed that carbon, hydrogen and oxygen were the only statistically significant predictors of calorific value. Total organic carbon was statistically similar to total carbon for most materials in this work. The carbon to organic matter ratio of 26 municipal solid waste substrates and of 18 organic composts varied from 0.40 to 0.99. An approximate chemical empirical formula calculated for the organic fraction of commingled municipal solid wastes was C(32)NH(55)O(16). Copyright © 2011 Elsevier Ltd. All rights reserved.

Everolimus: a review of its pharmacologic properties and use in solid organ transplantation

Directory of Open Access Journals (Sweden)

Paul Huiras

2011-10-01

Full Text Available The aim of this review article is to review the pharmacology, pharmacokinetics, efficacy and safety of everolimus. Primary literature was obtained via MEDLINE. Studies and abstracts evaluating everolimus in solid organ transplantation were considered for evaluation. English-language studies and abstracts only were selected for inclusion. Everolimus, a proliferation signal inhibitor that prevents growth factor-induced cell proliferation, is effective in reducing the incidence of acute rejection in solid organ transplantation. This agent is also useful in reducing cyclosporine-related nephrotoxicity. Everolimus directly inhibits vascular remodelling and intimal thickening, which are often associated with chronic rejection. Clinical trials have shown that everolimus is generally safe. The most commonly reported adverse events were haematologic effects and hyperlipidaemia. Everolimus is the second proliferation signal inhibitor to be proven effective in preventing acute rejection in solid organ transplant recipients. However, its exact role in the transplant immunosuppressive armamentarium is still unknown.

Pseudomorphic growth of organic semiconductor thin films driven by incommensurate epitaxy

International Nuclear Information System (INIS)

Sassella, A.; Campione, M.; Raimondo, L.; Borghesi, A.; Bussetti, G.; Cirilli, S.; Violante, A.; Goletti, C.; Chiaradia, P.

2009-01-01

A stable pseudomorphic phase of α-quaterthiophene, a well known organic semiconductor, is obtained by growing films with organic molecular beam epitaxy (OMBE) on a single crystal of another organic semiconductor, namely, tetracene. The structural characteristics of the new phase are investigated by monitoring in situ the OMBE process by reflectance anisotropy spectroscopy; thus assessing that incommensurate epitaxy is in this case, the driving force for tuning the molecular packing in organic molecular films and in turn, their solid state properties

Effect of solid waste landfill organic pollutants on groundwater in three areas of Sicily (Italy) characterized by different vulnerability.

Science.gov (United States)

Indelicato, Serena; Orecchio, Santino; Avellone, Giuseppe; Bellomo, Sergio; Ceraulo, Leopoldo; Di Leonardo, Rossella; Di Stefano, Vita; Favara, Rocco; Candela, Esterina Gagliano; La Pica, Leonardo; Morici, Sabina; Pecoraino, Giovannella; Pisciotta, Antonino; Scaletta, Claudio; Vita, Fabio; Vizzini, Salvatrice; Bongiorno, David

2017-07-01

The aim of this study was to obtain information on the presence and levels of hazardous organic pollutants in groundwater located close to solid waste landfills. Eighty-two environmental contaminants, including 16 polycyclic aromatic hydrocarbons (PAHs), 20 volatile organic compounds (VOCs), 29 polychlorinated biphenyls (PCBs), 7 dioxins (polychlorinated dibenzo-p-dioxins, PCDDs) and 10 furans (polychlorinated dibenzofurans, PCDFs) were monitored in areas characterised by different geological environments surrounding three municipal solid waste landfills (Palermo, Siculiana and Ragusa) in Sicily (Italy) in three sampling campaigns. The total concentrations of the 16 PAHs were always below the legal threshold. Overall, the Fl/Fl + Py diagnostic ratio revealed that PAHs had a petrogenic origin. VOC levels, except for two notable exceptions near Palermo landfill, were always below the legal limit. As concerns PCB levels, several samples were found positive with levels exceeding the legal limits. It is worth noting that the % PCB distribution differs from that of commercial compositions. In parallel, some samples of groundwater containing PCDDs and PCDFs exceeding the legal threshold were also found. Among the 17 congeners monitored, the most abundant were the highest molecular weight ones.

Uncovering the Connection Between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids

Science.gov (United States)

Ruggiero, Michael T.; Zhang, Wei; Bond, Andrew D.; Mittleman, Daniel M.; Zeitler, J. Axel

2018-05-01

The low-frequency motions of molecules in the condensed phase have been shown to be vital to a large number of physical properties and processes. However, in the case of disordered systems, it is often difficult to elucidate the atomic-level details surrounding these phenomena. In this work, we have performed an extensive experimental and computational study on the molecular solid camphor, which exhibits a rich and complex structure-dynamics relationship, and undergoes an order-disorder transition near ambient conditions. The combination of x-ray diffraction, variable temperature and pressure terahertz time-domain spectroscopy, ab initio molecular dynamics, and periodic density functional theory calculations enables a complete picture of the phase transition to be obtained, inclusive of mechanistic, structural, and thermodynamic phenomena. Additionally, the low-frequency vibrations of a disordered solid are characterized for the first time with atomic-level precision, uncovering a clear link between such motions and the phase transformation. Overall, this combination of methods allows for significant details to be obtained for disordered solids and the associated transformations, providing a framework that can be directly applied for a wide range of similar systems.

Molecular materials for organic field-effect transistors

International Nuclear Information System (INIS)

Mori, T

2008-01-01

Organic field-effect transistors are important applications of thin films of molecular materials. A variety of materials have been explored for improving the performance of organic transistors. The materials are conventionally classified as p-channel and n-channel, but not only the performance but also even the carrier polarity is greatly dependent on the combinations of organic semiconductors and electrode materials. In this review, particular emphasis is laid on multi-sulfur compounds such as tetrathiafulvalenes and metal dithiolates. These compounds are components of highly conducting materials such as organic superconductors, but are also used in organic transistors. The charge-transfer complexes are used in organic transistors as active layers as well as electrodes. (topical review)

Towards 'selection rules' in the radiation chemistry of molecular materials

International Nuclear Information System (INIS)

Feldman, V.I.; Inst. of Synthetic Polymetric Materials, Moscow; Moscow State Univ.

2002-01-01

Complete text of publication follows. There are a lot of experimental evidences suggesting that the primary radiation-induced events in organic solids and polymers are highly selective and sensitive to conformation, molecular packing, matrix environment, etc. Nevertheless, specific 'selection rules' in the radiation chemistry of molecules in solids are still not established. This contribution presents a review of our recent studies of the radiation damage in organic molecules in low-temperature matrices and polymers aimed at elucidation of basic physical factors controlling selectivity of the primary chemical events. The following aspects will be analyzed: 1. 'Fine tuning' effects in positive hole trapping in rigid systems containing molecular 'traps' with close ionization energy. 2. Selective chemical bond weakening in ionized molecules: experimental and theoretical results. 3. Matrix-assisted and matrix-controlled chemical reactions of ionized molecules in solid media (including the effect of 'matrix-catalysis'). 4. Effect of excess energy on the fate of ionized molecules in solid matrices: the role of intramolecular and intermolecular relaxation. Finally, the problem of experimental and theoretical simulation of the distribution of the radiation-induced events in complex molecular systems and polymers will be addressed

Solid waste containing persistent organic pollutants in Serbia: From precautionary measures to the final treatment (case study).

Science.gov (United States)

Stevanovic-Carapina, Hristina; Milic, Jelena; Curcic, Marijana; Randjelovic, Jasminka; Krinulovic, Katarina; Jovovic, Aleksandar; Brnjas, Zvonko

2016-07-01

Sustainable solid waste management needs more dedicated attention in respect of environmental and human health protection. Solid waste containing persistent organic pollutants is of special concern, since persistent organic pollutants are persistent, toxic and of high risk to human health and the environment. The objective of this investigation was to identify critical points in the Serbian system of solid waste and persistent organic pollutants management, to assure the life cycle management of persistent organic pollutants and products containing these chemicals, including prevention and final destruction. Data were collected from the Serbian competent authorities, and led us to identify preventive actions for solid waste management that should reduce or minimise release of persistent organic pollutants into the environment, and to propose actions necessary for persistent organic pollutants solid waste. The adverse impact of persistent organic pollutants is multidimensional. Owing to the lack of treatment or disposal plants for hazardous waste in Serbia, the only option at the moment to manage persistent organic pollutants waste is to keep it in temporary storage and when conditions are created (primarily financial), such waste should be exported for destruction in hazardous waste incinerators. Meanwhile, it needs to be assured that any persistent organic pollutants management activity does not negatively impact recycling flows or disturb progress towards a more circular economy in Serbia. © The Author(s) 2016.

Re-fermentation of washed spent solids from batch hydrogenogenic fermentation for additional production of biohydrogen from the organic fraction of municipal solid waste.

Science.gov (United States)

Muñoz-Páez, Karla M; Ríos-Leal, Elvira; Valdez-Vazquez, Idania; Rinderknecht-Seijas, Noemí; Poggi-Varaldo, Héctor M

2012-03-01

In the first batch solid substrate anaerobic hydrogenogenic fermentation with intermittent venting (SSAHF-IV) of the organic fraction of municipal solid waste (OFMSW), a cumulative production of 16.6 mmol H(2)/reactor was obtained. Releases of hydrogen partial pressure first by intermittent venting and afterward by flushing headspace of reactors with inert gas N(2) allowed for further hydrogen production in a second to fourth incubation cycle, with no new inoculum nor substrate nor inhibitor added. After the fourth cycle, no more H(2) could be harvested. Interestingly, accumulated hydrogen in 4 cycles was 100% higher than that produced in the first cycle alone. At the end of incubation, partial pressure of H(2) was near zero whereas high concentrations of organic acids and solvents remained in the spent solids. So, since approximate mass balances indicated that there was still a moderate amount of biodegradable matter in the spent solids we hypothesized that the organic metabolites imposed some kind of inhibition on further fermentation of digestates. Spent solids were washed to eliminate organic metabolites and they were used in a second SSAHF-IV. Two more cycles of H(2) production were obtained, with a cumulative production of ca. 2.4 mmol H(2)/mini-reactor. As a conclusion, washing of spent solids of a previous SSAHF-IV allowed for an increase of hydrogen production by 15% in a second run of SSAHF-IV, leading to the validation of our hypothesis. Copyright © 2011 Elsevier Ltd. All rights reserved.

Anaerobic digestion of organic solid poultry slaughterhouse waste--a review.

Science.gov (United States)

Salminen, E; Rintala, J

2002-05-01

This work reviews the potential of anaerobic digestion for material recovery and energy production from poultry slaughtering by-products and wastes. First, we describe and quantify organic solid by-products and wastes produced in poultry farming and poultry slaughterhouses and discuss their recovery and disposal options. Then we review certain fundamental aspects of anaerobic digestion considered important for the digestion of solid slaughterhouse wastes. Finally, we present an overview of the future potential and current experience of the anaerobic digestion treatment of these materials.

Bio-charcoal production from municipal organic solid wastes

Science.gov (United States)

AlKhayat, Z. Q.

2017-08-01

The economic and environmental problems of handling the increasingly huge amounts of urban and/or suburban organic municipal solid wastes MSW, from collection to end disposal, in addition to the big fluctuations in power supply and other energy form costs for the various civilian needs, is studied for Baghdad city, the ancient and glamorous capital of Iraq, and a simple control device is suggested, built and tested by carbonizing these dried organic wastes in simple environment friendly bio-reactor in order to produce low pollution potential, economical and local charcoal capsules that might be useful for heating, cooking and other municipal uses. That is in addition to the solve of solid wastes management problem which involves huge human and financial resources and causes many lethal health and environmental problems. Leftovers of different social level residential campuses were collected, classified for organic materials then dried in order to be supplied into the bio-reactor, in which it is burnt and then mixed with small amounts of sugar sucrose that is extracted from Iraqi planted sugar cane, to produce well shaped charcoal capsules. The burning process is smoke free as the closed burner’s exhaust pipe is buried 1m underground hole, in order to use the subsurface soil as natural gas filter. This process has proved an excellent performance of handling about 120kg/day of classified MSW, producing about 80-100 kg of charcoal capsules, by the use of 200 l reactor volume.

Assessment of anaerobic biodegradability of five different solid organic wastes

Science.gov (United States)

Kristanto, Gabriel Andari; Asaloei, Huinny

2017-03-01

The concept of waste to energy emerges as an alternative solution to increasing waste generation and energy crisis. In the waste to energy concept, waste will be used to produce renewable energy through thermochemical, biochemical, and physiochemical processes. In an anaerobic digester, organic matter brake-down due to anaerobic bacteria produces methane gas as energy source. The organic waste break-down is affected by various characteristics of waste components, such as organic matter content (C, N, O, H, P), solid contents (TS and VS), nutrients ratio (C/N), and pH. This research aims to analyze biodegradability and potential methane production (CH4) from organic waste largely available in Indonesia. Five solid wastes comprised of fecal sludge, cow rumen, goat farm waste, traditional market waste, and tofu dregs were analyzed which showed tofu dregs as waste with the highest rate of biodegradability compared to others since the tofu dregs do not contain any inhibitor which is lignin, have 2.7%VS, 14 C/N ratios and 97.3% organic matter. The highest cumulative methane production known as Biochemical Methane Potential was achieved by tofu dregs with volume of 77 ml during 30-day experiment which then followed by cow rumen, goat farm waste, and traditional market waste. Subsequently, methane productions were calculated through percentage of COD reduction, which showed the efficiency of 99.1% that indicates complete conversion of the high organic matter into methane.

Quantitative analysis of impact of awareness-raising activities on organic solid waste separation behaviour in Balikpapan City, Indonesia.

Science.gov (United States)

Murase, Noriaki; Murayama, Takehiko; Nishikizawa, Shigeo; Sato, Yuriko

2017-10-01

Many cities in Indonesia are under pressure to reduce solid waste and dispose of it properly. In response to this pressure, the Japan International Cooperation Agency and the Indonesian Government have implemented a solid waste separation and collection project to reduce solid waste in the target area (810 households) of Balikpapan City. We used a cluster randomised controlled trial method to measure the impact of awareness-raising activities that were introduced by the project on residents' organic solid waste separation behaviour. The level of properly separated organic solid waste increased by 6.0% in areas that conducted awareness-raising activities. Meanwhile, the level decreased by 3.6% in areas that did not conduct similar activities. Therefore, in relative comparison, awareness-raising increased the level by 9.6%. A comparison among small communities in the target area confirmed that awareness-raising activities had a significant impact on organic solid waste separation. High frequencies of monitoring at waste stations and door-to-door visits by community members had a positive impact on organic solid waste separation. A correlation between the proximity of environmental volunteers' houses to waste stations and a high level of separation was also confirmed. The awareness-raising activities introduced by the project led to a significant increase in the separation of organic solid waste.

The potential of flow-through microdialysis for probing low-molecular weight organic anions in rhizosphere soil solution.

Science.gov (United States)

Sulyok, Michael; Miró, Manuel; Stingeder, Gerhard; Koellensperger, Gunda

2005-08-01

In this paper, flow-through microdialysis is presented as a novel analytical tool for automatic sampling of low molecular weight organic anions (LMWOA), such as oxalate and citrate, in solid samples of environmental concern. The microsampling methodology involves the implantation of dedicated capillary-type probes offering unrivalled spatial resolution (ca. 200μm) in definite soil sites. These passive samplers are aimed at monitoring local processes, such as the release of organic acids occurring in the rhizosphere environment, in nearly real-time. The influence of chemical and physical variables (composition and flow rate of the perfusion liquid, ionic strength and pH of the outer medium and presence of metal ions therein) was assessed in vitro using liquid-phase assays. On the other hand, the resistance of the external solid medium to mass transfer, and the actual applicability of in vivo calibration methods were investigated using quartz sand as an inert model soil. Microdialysers furnished with 3cm long semipermeable tubular membranes were perfused with 0.01M NaNO 3 at a flow rate of 2.0μl/min, yielding dialysis recoveries ≥45% for both assayed LMWOAs in simulated background soil electrolyte solutions, and ≥24% in the interstitial liquid of complex solid samples. Full knowledge of the fate of LMWOAs in soils was obtained through the application of stimulus-response approaches that mimic the discrete exudation pulses of roots. Highly time-resolved microdialysates were used to discern readily available species such as free carboxylic anions and LMW metal-organic acid complexes from adsorbed, precipitated or mineralised analyte species in a variety of soil samples containing variable amounts of organic matter, exchangeable cations and different levels of metal pollution.

The use of solid sorbents for direct accumulation of organic compounds from water matrices : a review of solid-phase extraction techniques

NARCIS (Netherlands)

Liska, I.; Krupcik, J.; Leclercq, P.A.

1989-01-01

The main principles of solid-phase extraction techniques are reviewed in this paper. Various solid sorbents can be used as a suitable trap for direct accumulation of organic compounds from aqueous solutions. The trapped analytes can be desorbed by elution with suitably chosen liquid phases. These

Molecular Understanding of Organic Solar Cells: The Challenges

KAUST Repository

Bré das, Jean-Luc; Norton, Joseph E.; Cornil, Jé rô me; Coropceanu, Veaceslav

2009-01-01

(Figure presented) Our objective in this Account is 3-fold. First, we provide an overview of the optical and electronic processes that take place in a solid-state organic solar cell, which we define as a cell in which the semiconducting materials

Solid-state NMR, electrophysiology and molecular dynamics characterization of human VDAC2

International Nuclear Information System (INIS)

Gattin, Zrinka; Schneider, Robert; Laukat, Yvonne; Giller, Karin; Maier, Elke; Zweckstetter, Markus; Griesinger, Christian; Benz, Roland; Becker, Stefan; Lange, Adam

2015-01-01

The voltage-dependent anion channel (VDAC) is the most abundant protein of the outer mitochondrial membrane and constitutes the major pathway for the transport of ADP, ATP, and other metabolites. In this multidisciplinary study we combined solid-state NMR, electrophysiology, and molecular dynamics simulations, to study the structure of the human VDAC isoform 2 in a lipid bilayer environment. We find that the structure of hVDAC2 is similar to the structure of hVDAC1, in line with recent investigations on zfVDAC2. However, hVDAC2 appears to exhibit an increased conformational heterogeneity compared to hVDAC1 which is reflected in broader solid-state NMR spectra and less defined electrophysiological profiles

Solid-state NMR, electrophysiology and molecular dynamics characterization of human VDAC2

Energy Technology Data Exchange (ETDEWEB)

Gattin, Zrinka; Schneider, Robert; Laukat, Yvonne; Giller, Karin [Max Planck Institute for Biophysical Chemistry (Germany); Maier, Elke [Theodor-Boveri-Institut (Biozentrum) der Universität Würzburg, Lehrstuhl für Biotechnologie (Germany); Zweckstetter, Markus; Griesinger, Christian [Max Planck Institute for Biophysical Chemistry (Germany); Benz, Roland [Theodor-Boveri-Institut (Biozentrum) der Universität Würzburg, Lehrstuhl für Biotechnologie (Germany); Becker, Stefan; Lange, Adam, E-mail: alange@fmp-berlin.de [Max Planck Institute for Biophysical Chemistry (Germany)

2015-04-15

The voltage-dependent anion channel (VDAC) is the most abundant protein of the outer mitochondrial membrane and constitutes the major pathway for the transport of ADP, ATP, and other metabolites. In this multidisciplinary study we combined solid-state NMR, electrophysiology, and molecular dynamics simulations, to study the structure of the human VDAC isoform 2 in a lipid bilayer environment. We find that the structure of hVDAC2 is similar to the structure of hVDAC1, in line with recent investigations on zfVDAC2. However, hVDAC2 appears to exhibit an increased conformational heterogeneity compared to hVDAC1 which is reflected in broader solid-state NMR spectra and less defined electrophysiological profiles.

Suppressing molecular vibrations in organic semiconductors by inducing strain.

Science.gov (United States)

Kubo, Takayoshi; Häusermann, Roger; Tsurumi, Junto; Soeda, Junshi; Okada, Yugo; Yamashita, Yu; Akamatsu, Norihisa; Shishido, Atsushi; Mitsui, Chikahiko; Okamoto, Toshihiro; Yanagisawa, Susumu; Matsui, Hiroyuki; Takeya, Jun

2016-04-04

Organic molecular semiconductors are solution processable, enabling the growth of large-area single-crystal semiconductors. Improving the performance of organic semiconductor devices by increasing the charge mobility is an ongoing quest, which calls for novel molecular and material design, and improved processing conditions. Here we show a method to increase the charge mobility in organic single-crystal field-effect transistors, by taking advantage of the inherent softness of organic semiconductors. We compress the crystal lattice uniaxially by bending the flexible devices, leading to an improved charge transport. The mobility increases from 9.7 to 16.5 cm(2) V(-1) s(-1) by 70% under 3% strain. In-depth analysis indicates that compressing the crystal structure directly restricts the vibration of the molecules, thus suppresses dynamic disorder, a unique mechanism in organic semiconductors. Since strain can be easily induced during the fabrication process, we expect our method to be exploited to build high-performance organic devices.

Transmission of dengue virus from deceased donors to solid organ transplant recipients: case report and literature review.

Science.gov (United States)

Rosso, Fernando; Pineda, Juan C; Sanz, Ana M; Cedano, Jorge A; Caicedo, Luis A

Dengue fever is a vector-transmitted viral infection. Non-vectorial forms of transmission can occur through organ transplantation. We reviewed medical records of donors and recipients with suspected dengue in the first post-transplant week. We used serologic and molecular analysis to confirm the infection. Herein, we describe four cases of dengue virus transmission through solid organ transplantation. The recipients had positive serology and RT-PCR. Infection in donors was detected through serology. All cases presented with fever within the first week after transplantation. There were no fatal cases. After these cases, we implemented dengue screening with NS1 antigen detection in donors during dengue outbreaks, and no new cases were detected. In the literature review, additional cases had been published through August 2017. Transmission of Dengue virus can occur through organ donation. In endemic regions, it is important to suspect and screen for dengue in febrile and thrombocytopenic recipients in the postoperative period. Copyright © 2018 Sociedade Brasileira de Infectologia. Published by Elsevier Editora Ltda. All rights reserved.

Quantitative Determination of Organic Semiconductor Microstructure from the Molecular to Device Scale

KAUST Repository

Rivnay, Jonathan; Mannsfeld, Stefan C. B.; Miller, Chad E.; Salleo, Alberto; Toney, Michael F.

2012-01-01

A study was conducted to demonstrate quantitative determination of organic semiconductor microstructure from the molecular to device scale. The quantitative determination of organic semiconductor microstructure from the molecular to device scale

Molecularly Imprinted Polymer/Metal Organic Framework Based Chemical Sensors

Directory of Open Access Journals (Sweden)

Zhenzhong Guo

2016-10-01

Full Text Available The present review describes recent advances in the concept of molecular imprinting using metal organic frameworks (MOF for development of chemical sensors. Two main strategies regarding the fabrication, performance and applications of recent sensors based on molecularly imprinted polymers associated with MOF are presented: molecularly imprinted MOF films and molecularly imprinted core-shell nanoparticles using MOF as core. The associated transduction modes are also discussed. A brief conclusion and future expectations are described herein.

Excess Gibbs energy for six binary solid solutions of molecularly simple substances

Energy Technology Data Exchange (ETDEWEB)

Lobo, L J; Staveley, L A.K.

1985-01-01

In this paper we apply the method developed in a previous study of Ar + CH/sub 4/ to the evaluation of the excess Gibbs energy G /SUP E.S/ for solid solutions of two molecularly simple components. The method depends on combining information on the excess Gibbs energy G /SUP E.L/ for the liquid mixture of the two components with a knowledge of the (T, x) solid-liquid phase diagram. Certain thermal properties o the pure substances are also needed. G /SUP E.S/ has been calculated for binary mixtures of Ar + Kr, Kr + CH/sub 4/, CO + N/sub 2/, Kr + Xe, Ar + N/sub 2/, and Ar + CO. In general, but not always, the solid mixtures are more non-ideal than the liquid mixtures of the same composition at the same temperature. Except for the Kr + CH/sub 4/ system, the ratio r = G /SUP E.S/ /G /SUP E.L/ is larger the richer the solution in the component with the smaller molecules.

QNS study of uniaxial molecular reorientation in solid t-cyanobutane

International Nuclear Information System (INIS)

Urban, S.; Nawrocik, W.

1977-01-01

The results of a quasielastic neutron scattering (QNS) investigation on a t-cyanobutane, (CH 3 ) 3 CCN, sample jn three solid phases are presented. It was found there is a fast uniaxial reorientation of the t-cyanobutane molecules in phase 1, characterized by correlation times of the order of several picoseconds and an activation barrier ΔE= (0.5 +- 0.2) kcal/mole. The lack of quasielastic broadening in the neutron spectra of lower-temperature phases implies that molecular rotation then is much slower or completely hindered. (author)

Spiers memorial lecture. Organic electronics: an organic materials perspective.

Science.gov (United States)

Wudl, Fred

2014-01-01

This Introductory Lecture is intended to provide a background to Faraday Discussion 174: "Organic Photonics and Electronics" and will consist of a chronological, subjective review of organic electronics. Starting with "ancient history" (1888) and history (1950-present), the article will take us to the present. The principal developments involved the processes of charge carrier generation and charge transport in molecular solids, starting with insulators (photoconductors) and moving to metals, to semiconductors and ending with the most popular semiconductor devices, such as organic light-emitting diodes (OLEDs), organic field effect transistors (OFETs) and organic photovoltaics (OPVs). The presentation will be from an organic chemistry/materials point of view.

Molecularly Engineered Azobenzene Derivatives for High Energy Density Solid-State Solar Thermal Fuels.

Science.gov (United States)

Cho, Eugene N; Zhitomirsky, David; Han, Grace G D; Liu, Yun; Grossman, Jeffrey C

2017-03-15

Solar thermal fuels (STFs) harvest and store solar energy in a closed cycle system through conformational change of molecules and can release the energy in the form of heat on demand. With the aim of developing tunable and optimized STFs for solid-state applications, we designed three azobenzene derivatives functionalized with bulky aromatic groups (phenyl, biphenyl, and tert-butyl phenyl groups). In contrast to pristine azobenzene, which crystallizes and makes nonuniform films, the bulky azobenzene derivatives formed uniform amorphous films that can be charged and discharged with light and heat for many cycles. Thermal stability of the films, a critical metric for thermally triggerable STFs, was greatly increased by the bulky functionalization (up to 180 °C), and we were able to achieve record high energy density of 135 J/g for solid-state STFs, over a 30% improvement compared to previous solid-state reports. Furthermore, the chargeability in the solid state was improved, up to 80% charged from 40% charged in previous solid-state reports. Our results point toward molecular engineering as an effective method to increase energy storage in STFs, improve chargeability, and improve the thermal stability of the thin film.

Nonprescription analgesics and their use in solid-organ transplantation: a review.

Science.gov (United States)

Gabardi, Steven; Luu, Linh

2004-09-01

To review the pharmacology, adverse events, drug interactions, and use of the nonprescription analgesics in solid-organ transplant recipients. Studies evaluating nonprescription analgesics in solid-organ transplantation were considered for evaluation. English-language studies were selected for inclusion. Nonprescription analgesics (aspirin, choline salicylate, magnesium salicylate, sodium salicylate, ibuprofen, ketoprofen, naproxen sodium, and acetaminophen) are the most commonly purchased over-the-counter agents in the United States. These agents, although generally considered safe, have been associated with a number of toxicities. The salicylates and nonsteroidal anti-inflammatory drugs have been associated with gastrointestinal damage, hematologic changes, liver and kidney dysfunction, and breathing difficulties. Acetaminophen has been shown to induce hematologic changes and liver and renal dysfunction. A closer look at the nonprescription analgesics reveals their potential for harm when used by solid-organ transplant recipients. In this patient population, the salicylates and nonsteroidal anti-inflammatory drugs should generally be avoided if possible, because of their potential toxicities, especially renal dysfunction. Low-dose aspirin, for the prevention of cardiovascular and cardiocerebral events, appears to be safe, but patients must still be followed closely. Acetaminophen is generally considered the nonprescription analgesic and antipyretic of choice in transplant recipients because of its favorable toxicity profile. However, it is imperative that patients and transplant practitioners are aware that this agent is not without toxicities and proper monitoring is advised.

The molecular nature of photovoltage losses in organic solar cells

KAUST Repository

Schlenker, Cody W.

2011-01-01

Since the inception of heterojunction organic photovoltaic research the organic/organic interface has been thought to play a crucial role in determining the magnitude of the open-circuit voltage. Yet, the task of defining the molecular properties dictating the photovoltage delivered by these devices, that employ mixed or neat layers of different organic molecules to convert incident photons to electricity, is still an active area of research. This will likely be a key step in designing the new materials required for improving future device efficiencies. With the intent to underscore the importance of considering both thermodynamic and kinetic factors, this article highlights recent progress in elucidating molecular characteristics dictating photovoltage losses in heterojunction organic photovoltaics. © The Royal Society of Chemistry.

High brightness diode-pumped organic solid-state laser

Energy Technology Data Exchange (ETDEWEB)

Zhao, Zhuang; Mhibik, Oussama; Nafa, Malik; Chénais, Sébastien; Forget, Sébastien, E-mail: sebastien.forget@univ-paris13.fr [Université Paris 13, Sorbonne Paris Cité, Laboratoire de Physique des Lasers, F-93430, Villetaneuse (France); CNRS, UMR 7538, LPL, F-93430, Villetaneuse (France)

2015-02-02

High-power, diffraction-limited organic solid-state laser operation has been achieved in a vertical external cavity surface-emitting organic laser (VECSOL), pumped by a low-cost compact blue laser diode. The diode-pumped VECSOLs were demonstrated with various dyes in a polymer matrix, leading to laser emissions from 540 nm to 660 nm. Optimization of both the pump pulse duration and output coupling leads to a pump slope efficiency of 11% for a DCM based VECSOLs. We report output pulse energy up to 280 nJ with 100 ns long pump pulses, leading to a peak power of 3.5 W in a circularly symmetric, diffraction-limited beam.

Development of Graft-Site Candidiasis in 3 Solid Organ Transplant Recipients from the Same Donor.

Science.gov (United States)

El-Bandar, Nasrin; Kroy, Daniela C; Fuller, Tom Florian; Kramer, Jürgen; Liefeldt, Lutz; Budde, Klemens; Blobel, Conrad; Miller, Kurt; Friedersdorff, Frank

2017-07-11

BACKGROUND Graft-site candidiasis rarely develops in solid organ transplant recipients; however, severe life-threatening complications can occur. We report the course of 3 solid organ transplant recipients developing graft-site candidiasis. CASE REPORT All grafts, consisting of 2 kidneys and 1 liver, were procured from a single donor. Patient data were collected from our database. Candida albicans was isolated from a swab taken during multiple-organ recovery. Complications associated with candidiasis occurred in all 3 recipients with preservation of the liver transplant. Both renal transplant recipients had vascular complications, eventually resulting in graft nephrectomy and subsequent return to dialysis. The patients recovered completely without residual effects of their prior fungal infection. CONCLUSIONS Fungal infections in solid organ transplant recipients are rare. Since the sequelae of these infections are serious and usually pertain to more than 1 recipient at a time, antifungal prophylaxis may be warranted in select donors.

ESR study on hydrogen-atom abstraction in cryogenic organic solids

International Nuclear Information System (INIS)

Ichikawa, Tsuneki

1995-01-01

The present paper summarizes our recent results on the hydrogen-atom abstraction from protiated alkane molecule by deuterium atoms in cryogenic deuterated organic solids, obtained by the X-band ESR and electron spin-echo measurements of the product alkyl radicals at cryogenic temperatures. (J.P.N.)

Determination of organophosphorus pesticides using molecularly imprinted polymer solid phase extraction

International Nuclear Information System (INIS)

Mohd Marsin Sanagi; Syairah Salleh; Wan Aini Wan Ibrahim

2011-01-01

Molecularly imprinted polymer solid phase extraction (MIP-SPE) method has been developed for the determination of organophosphorus pesticides (OPPs) in water samples. The MIP was prepared by thermo-polymerization method using methacrylic acid (MAA) as functional monomer, ethylene glycol dimethacrylate (EGDMA) as crosslinker, acetonitrile as porogenic solvent and quinalphos as the template molecule. The three OPPs (diazinon, quinalphos and chloropyrifos) were selected as target analytes as they are widely used in agriculture sector. Various parameters affecting the extraction efficiency of the imprinted polymers have been evaluated to optimize the selective preconcentration of OPPs from aqueous samples. The characteristics of the MIP-SPE method were validated by high performance liquid chromatography (HPLC). The accuracy and selectivity of the MIP-SPE process developed were verified using non-imprinted polymer solid phase extraction (NIP-SPE) and a commercial C 18 -SPE was used for comparison. The recoveries of the target analytes obtained using the MIPs as the solid phase sorbent ranged from 83% to 98% (RSDs 1.05 - 1.98 %; n=3) for water sample. The developed MIP-SPE method demonstrates that it could be applied for the determination of OPPs in water samples. (author)

Analysis of the organic matter which are present in solid organic wastes from urban areas

International Nuclear Information System (INIS)

Canellas, Luciano Pasqualoto; Santos, Gabriel de Araujo; Amarai Sobrinho, Nelson Moura Brasil do; Mazur, Nelson; Moraes, Anselmo Alpande

1997-01-01

This study analyses the organic matter which are present in the solid wastes from the Rio de Janeiro city - Brazil. The humic acids were extracted and purified. After the purification, the humic acids were dried by lyophilization. Visible UV, infrared and NMR spectra were obtained for the humic acids extracted

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps.

Science.gov (United States)

Li, Baiyan; Dong, Xinglong; Wang, Hao; Ma, Dingxuan; Tan, Kui; Jensen, Stephanie; Deibert, Benjamin J; Butler, Joseph; Cure, Jeremy; Shi, Zhan; Thonhauser, Timo; Chabal, Yves J; Han, Yu; Li, Jing

2017-09-07

Effective capture of radioactive organic iodides from nuclear waste remains a significant challenge due to the drawbacks of current adsorbents such as low uptake capacity, high cost, and non-recyclability. We report here a general approach to overcome this challenge by creating radioactive organic iodide molecular traps through functionalization of metal-organic framework materials with tertiary amine-binding sites. The molecular trap exhibits a high CH 3 I saturation uptake capacity of 71 wt% at 150 °C, which is more than 340% higher than the industrial adsorbent Ag 0 @MOR under identical conditions. These functionalized metal-organic frameworks also serve as good adsorbents at low temperatures. Furthermore, the resulting adsorbent can be recycled multiple times without loss of capacity, making recyclability a reality. In combination with its chemical and thermal stability, high capture efficiency and low cost, the adsorbent demonstrates promise for industrial radioactive organic iodides capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.Capturing radioactive organic iodides from nuclear waste is important for safe nuclear energy usage, but remains a significant challenge. Here, Li and co-workers fabricate a stable metal-organic framework functionalized with tertiary amine groups that exhibits high capacities for radioactive organic iodides uptake.

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps

KAUST Repository

Li, Baiyan

2017-09-01

Effective capture of radioactive organic iodides from nuclear waste remains a significant challenge due to the drawbacks of current adsorbents such as low uptake capacity, high cost, and non-recyclability. We report here a general approach to overcome this challenge by creating radioactive organic iodide molecular traps through functionalization of metal-organic framework materials with tertiary amine-binding sites. The molecular trap exhibits a high CH3I saturation uptake capacity of 71 wt% at 150 °C, which is more than 340% higher than the industrial adsorbent Ag0@MOR under identical conditions. These functionalized metal-organic frameworks also serve as good adsorbents at low temperatures. Furthermore, the resulting adsorbent can be recycled multiple times without loss of capacity, making recyclability a reality. In combination with its chemical and thermal stability, high capture efficiency and low cost, the adsorbent demonstrates promise for industrial radioactive organic iodides capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.Capturing radioactive organic iodides from nuclear waste is important for safe nuclear energy usage, but remains a significant challenge. Here, Li and co-workers fabricate a stable metal-organic framework functionalized with tertiary amine groups that exhibits high capacities for radioactive organic iodides uptake.

Hazardous gas production by alpha particles in solid organic transuranic waste matrices. 1998 annual progress report

International Nuclear Information System (INIS)

LaVerne, J.A.

1998-01-01

'This project uses fundamental radiation chemical techniques to elucidate the basic processes occurring in the heavy-ion radiolysis of solid hydrocarbon matrices such as polymers and organic resins that are associated with many of the transuranic waste deposits or the transportation of these radionuclides. The environmental management of mixed waste containing transuranic radionuclides is difficult because these nuclides are alpha particle emitters and the energy deposited by the alpha particles causes chemical transformations in the matrices accompanying the waste. Most radiolysis programs focus on conventional radiation such as gamma rays, but the chemical changes induced by alpha particles and other heavy ions are typically very different and product yields can vary by more than an order of magnitude. The objective of this research is to measure the production of gases, especially molecular hydrogen, produced in the proton, helium ion, and carbon ion radiolysis of selected solid organic matrices in order to obtain fundamental mechanistic information on the radiolytic decomposition of these materials. This knowledge can also be used to directly give reasonable estimates of explosive or flammability hazards in the storage or transport of transuranic wastes in order to enhance the safety of DOE sites. This report summarizes the work after eight months of a three-year project on determining the production of hazardous gases in transuranic waste. The first stage of the project was to design and build an assembly to irradiate solid organic matrices using accelerated ion beams. It is necessary to measure absolute radiolytic yields, and simulate some of the conditions found in the field. A window assembly was constructed allowing the beam to pass consecutively through a collimator, a vacuum exit window and into the solid sample. The beam is stopped in the sample and the entire end of the assembly is a Faraday cup. Integration of the collected current, in conjunction

Diaryl fluorene-Based Shape-Persistent Organic Nano molecular Frameworks via Iterative Friedel-Crafts Protocol toward Multicomponent Organic Semiconductors

International Nuclear Information System (INIS)

Zhang, G.W.; Wang, L.; Xie, L.H.; Hou, X.Y.; Liu, Z.D.; Huang, W.; Huang, W.

2013-01-01

We describe bottom-up fluorenol approach to create soluble covalent organic nano molecular architectures (ONAs) as potential multicomponent organic semiconductors (MOSs). BPyFBFFA as a typical model of ONAs and MOSs exhibits a persistent chair-shaped geometric structure that consists of hole-transporting tri phenylamine (TPA), high-efficiency ter fluorene, and high-mobility pyrenes. BPyFBFFA was synthesized via the intermediates PyFA and BPyFA with iterative Friedel-Crafts reactions and Suzuki cross-coupling reactions. BPyFBFFA behaves as an efficient blue light-emitter without the low-energy green emission band. Complex diaryl fluorenes (CDAFs) are promising candidates for nano scale covalent organic frameworks and MOSs. Friedel-Crafts protocols offer versatile toolboxes for molecular architects to frame chemistry and materials, nano science, and molecular nano technology as well as molecular manufactures

Matrix effect on hydrogen-atom tunneling of organic molecules in cryogenic solids

International Nuclear Information System (INIS)

Ichikawa, Tsuneki

2000-01-01

Although the tunneling of atoms through potential energy barriers separating the reactant and reaction systems is not paid much attention in organic reactions, this plays an important role in reactions including the transfer of light atoms. Atomic tunneling is especially important for chemical reactions at low temperatures, since the thermal activation of reactant systems is very slow process in comparison with the tunneling. One of the typical reactions of atomic tunneling is hydrogen-atom abstraction from alkanes in cryogenic solids exposed to high-energy radiation. Irradiation of alkane molecules causes the homolytic cleavage of C-H bonds, which results in the pairwise formation of free hydrogen atoms and organic free radicals. Since the activation energies for the abstraction of hydrogen atoms from alkane molecules by free hydrogen atoms are higher than 5 kcal/mol, the lifetime of free hydrogen atoms at 77 K is estimated from the Arrhenius equation of k=vexp(-E a /RT) to be longer than 10 hrs. However, except for solid methane, free hydrogen atoms immediately convert to alkyl radicals even at 4.2 K by hydrogen-atom tunneling from alkane molecules to the free hydrogen atoms. The rate of hydrogen atom tunneling does not necessary increase with decreasing activation energy or the peak height of the potential energy barrier preventing the tunneling. Although the activation energy is the lowest at the tertiary carbon of alkanes, hydrogen atom tunneling from branched alkanes with tertiary carbon at the antepenultimate position of the carbon skeleton is the fastest at the secondary penultimate carbon. Based on our experimental results, we have proposed that the peculiarity of the hydrogen-atom abstraction in cryogenic solids comes from the steric hindrance by matrix molecules to the deformation of alkane molecules from the initial sp 3 to the final sp 2 configurations. The steric hindrance causes the increase of the height of the potential energy barrier for the

From molecular design and materials construction to organic nanophotonic devices.

Science.gov (United States)

Zhang, Chuang; Yan, Yongli; Zhao, Yong Sheng; Yao, Jiannian

2014-12-16

CONSPECTUS: Nanophotonics has recently received broad research interest, since it may provide an alternative opportunity to overcome the fundamental limitations in electronic circuits. Diverse optical materials down to the wavelength scale are required to develop nanophotonic devices, including functional components for light emission, transmission, and detection. During the past decade, the chemists have made their own contributions to this interdisciplinary field, especially from the controlled fabrication of nanophotonic molecules and materials. In this context, organic micro- or nanocrystals have been developed as a very promising kind of building block in the construction of novel units for integrated nanophotonics, mainly due to the great versatility in organic molecular structures and their flexibility for the subsequent processing. Following the pioneering works on organic nanolasers and optical waveguides, the organic nanophotonic materials and devices have attracted increasing interest and developed rapidly during the past few years. In this Account, we review our research on the photonic performance of molecular micro- or nanostructures and the latest breakthroughs toward organic nanophotonic devices. Overall, the versatile features of organic materials are highlighted, because they brings tunable optical properties based on molecular design, size-dependent light confinement in low-dimensional structures, and various device geometries for nanophotonic integration. The molecular diversity enables abundant optical transitions in conjugated π-electron systems, and thus brings specific photonic functions into molecular aggregates. The morphology of these micro- or nanostructures can be further controlled based on the weak intermolecular interactions during molecular assembly process, making the aggregates show photon confinement or light guiding properties as nanophotonic materials. By adoption of some active processes in the composite of two or more

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

Science.gov (United States)

Pfrang, C.; Shiraiwa, M.; Pöschl, U.

2011-07-01

Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles approximating atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant timescales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

Directory of Open Access Journals (Sweden)

C. Pfrang

2011-07-01

Full Text Available Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles approximating atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant timescales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

Precise Sequential DNA Ligation on A Solid Substrate: Solid-Based Rapid Sequential Ligation of Multiple DNA Molecules

Science.gov (United States)

Takita, Eiji; Kohda, Katsunori; Tomatsu, Hajime; Hanano, Shigeru; Moriya, Kanami; Hosouchi, Tsutomu; Sakurai, Nozomu; Suzuki, Hideyuki; Shinmyo, Atsuhiko; Shibata, Daisuke

2013-01-01

Ligation, the joining of DNA fragments, is a fundamental procedure in molecular cloning and is indispensable to the production of genetically modified organisms that can be used for basic research, the applied biosciences, or both. Given that many genes cooperate in various pathways, incorporating multiple gene cassettes in tandem in a transgenic DNA construct for the purpose of genetic modification is often necessary when generating organisms that produce multiple foreign gene products. Here, we describe a novel method, designated PRESSO (precise sequential DNA ligation on a solid substrate), for the tandem ligation of multiple DNA fragments. We amplified donor DNA fragments with non-palindromic ends, and ligated the fragment to acceptor DNA fragments on solid beads. After the final donor DNA fragments, which included vector sequences, were joined to the construct that contained the array of fragments, the ligation product (the construct) was thereby released from the beads via digestion with a rare-cut meganuclease; the freed linear construct was circularized via an intra-molecular ligation. PRESSO allowed us to rapidly and efficiently join multiple genes in an optimized order and orientation. This method can overcome many technical challenges in functional genomics during the post-sequencing generation. PMID:23897972

Feasibility of using acoustic velocity meters for estimating highly organic suspended-solids concentrations in streams

Science.gov (United States)

Patino, Eduardo

1996-01-01

A field experiment was conducted at the Levee 4 canal site below control structure G-88 in the Everglades agricultural area in northwestern Broward County, Florida, to study the relation of acoustic attenuation to suspended-solids concentrations. Acoustic velocity meter and temperature data were obtained with concurrent water samples analyzed for suspended-solids concentrations. Two separate acoustic velocity meter frequencies were used, 200 and 500 kilohertz, to determine the sensitivity of acoustic attenuation to frequency for the measured suspended-solids concentration range. Suspended-solids concentrations for water samples collected at the Levee 4 canal site from July 1993 to September 1994 ranged from 22 to 1,058 milligrams per liter, and organic content ranged from about 30 to 93 percent. Regression analyses showed that attenuation data from the acoustic velocity meter (automatic gain control) and temperature data alone do not provide enough information to adequately describe the concentrations of suspended solids. However, if velocity is also included as one of the independent variables in the regression model, a satisfactory correlation can be obtained. Thus, it is feasible to use acoustic velocity meter instrumentation to estimate suspended-solids concentrations in streams, even when suspended solids are primarily composed of organic material. Using the most comprehensive data set available for the study (500 kiloherz data), the best fit regression model produces a standard error of 69.7 milligrams per liter, with actual errors ranging from 2 to 128 milligrams per liter. Both acoustic velocity meter transmission frequencies of 200 and 500 hilohertz produced similar results, suggesting that transducers of either frequency could be used to collect attenuation data at the study site. Results indicate that calibration will be required for each acoustic velocity meter system to the unique suspended-solids regime existing at each site. More robust solutions may

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

Science.gov (United States)

Domingo, Luis R

2016-09-30

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

Novel materials and methods for solid-phase extraction and liquid chromatography

Energy Technology Data Exchange (ETDEWEB)

Ambrose, Diana [Iowa State Univ., Ames, IA (United States)

1997-06-24

This report contains a general introduction which discusses solid-phase extraction and solid-phase micro-extraction as sample preparation techniques for high-performance liquid chromatography, which is also evaluated in the study. This report also contains the Conclusions section. Four sections have been removed and processed separately: silicalite as a sorbent for solid-phase extraction; a new, high-capacity carboxylic acid functionalized resin for solid-phase extraction; semi-micro solid-phase extraction of organic compounds from aqueous and biological samples; and the high-performance liquid chromatographic determination of drugs and metabolites in human serum and urine using direct injection and a unique molecular sieve.

Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale.

Science.gov (United States)

Cornil, J; Verlaak, S; Martinelli, N; Mityashin, A; Olivier, Y; Van Regemorter, T; D'Avino, G; Muccioli, L; Zannoni, C; Castet, F; Beljonne, D; Heremans, P

2013-02-19

The extraordinary semiconducting properties of conjugated organic materials continue to attract attention across disciplines including materials science, engineering, chemistry, and physics, particularly with application to organic electronics. Such materials are used as active components in light-emitting diodes, field-effect transistors, or photovoltaic cells, as a substitute for (mostly Si-based) inorganic semiconducting materials. Many strategies developed for inorganic semiconductor device building (doping, p-n junctions, etc.) have been attempted, often successfully, with organics, even though the key electronic and photophysical properties of organic thin films are fundamentally different from those of their bulk inorganic counterparts. In particular, organic materials consist of individual units (molecules or conjugated segments) that are coupled by weak intermolecular forces. The flexibility of organic synthesis has allowed the development of more efficient opto-electronic devices including impressive improvements in quantum yields for charge generation in organic solar cells and in light emission in electroluminescent displays. Nonetheless, a number of fundamental questions regarding the working principles of these devices remain that preclude their full optimization. For example, the role of intermolecular interactions in driving the geometric and electronic structures of solid-state conjugated materials, though ubiquitous in organic electronic devices, has long been overlooked, especially when it comes to these interfaces with other (in)organic materials or metals. Because they are soft and in most cases disordered, conjugated organic materials support localized electrons or holes associated with local geometric distortions, also known as polarons, as primary charge carriers. The spatial localization of excess charges in organics together with low dielectric constant (ε) entails very large electrostatic effects. It is therefore not obvious how these

Metal complexation and monolayer self-assembly of the bio-organic semiconductor Alizarin

Energy Technology Data Exchange (ETDEWEB)

Uppal, Neeti [Dept. Earth and Environmental Sciences, Ludwig-Maximilians-Universitaet Muenchen (LMU) and Center for NanoSciences (CeNS), Muenchen (Germany); Institut fuer Physik, Universitaet Augsburg (Germany); Gast, Norbert [Dept. Earth and Environmental Sciences, Ludwig-Maximilians-Universitaet Muenchen (LMU) and Center for NanoSciences (CeNS), Muenchen (Germany); Zentrum Neue Technologien, Deutsches Museum, Muenchen (Germany); Bueno, Martin [Fakultaet Feinwerk- und Mikrotechnik, Physikalische Technik, Hochschule Muenchen (Germany); Heckl, Wolfgang M. [Dept. of Physics, Technische Universitaet Muenchen (TUM), Garching (Germany); Zentrum Neue Technologien, Deutsches Museum, Muenchen (Germany); Trixler, Frank [Dept. Earth and Environmental Sciences, Ludwig-Maximilians-Universitaet Muenchen (LMU) and Center for NanoSciences (CeNS), Muenchen (Germany); Dept. of Physics, Technische Universitaet Muenchen (TUM), Garching (Germany); Zentrum Neue Technologien, Deutsches Museum, Muenchen (Germany)

2010-07-01

Organic Solid/Solid Wetting Deposition (OSWD) (Trixler et al.: Chem.Eur.J. 13 (2007), 7785) enables to deposit insoluble molecules such as organic pigments and semiconductors on substrate surfaces under ambient conditions. We explore the potential of OSWD to grow and manipulate monolayers of biomolecules and their chelates on graphite and use Alizarin as a model system - a natural organic compound which occurs mainly as an anthraquinone glycoside in plants. Our investigations via Scanning Tunneling Microscopy (STM), Tunneling Spectroscopy (TS) and Molecular Modelling reveal that OSWD works also with bio-organic molecules and chelate complexes and show that the advantages of OSWD (self-assembly under ambient conditions in a non-solvent environment, nanomanipulation via molecular extraction) can all be tapped.

Generic maintenance immunosuppression in solid organ transplant recipients.

Science.gov (United States)

Ensor, Christopher R; Trofe-Clark, Jennifer; Gabardi, Steven; McDevitt-Potter, Lisa M; Shullo, Michael A

2011-11-01

Survival after solid organ transplantation has increased in the era of tacrolimus and mycophenolate. This increased survival could be due in part to the broad clinical use of these potent and specific agents for maintenance immunosuppression. These drugs have enhanced specificity and potency for T and B lymphocytes compared with their predecessors, cyclosporine and azathioprine. Between 2008 and 2010, the United States Food and Drug Administration approved several generic formulations of both tacrolimus and mycophenolate mofetil. Deciding whether generic products can be safely substituted for the innovator product is a clinical dilemma similar to that which occurred when generic formulations of cyclosporine became available. We describe the concerns regarding generic immunosuppression use, summarize expert opinion and consensus statements in transplantation, analyze the potential impact of generic substitution, and provide estimates of populations affected based on generic drug market penetration. Formulary considerations such as cost, availability, and potential drug ordering and drug selection errors are described, and transplant coordinator and patient perspectives are reviewed. Finally, general recommendations about the use of generic maintenance immunosuppression in solid organ transplant recipients are provided. Although more research is needed to confirm clinical and therapeutic equivalence and pharmacoeconomic benefit, generic immunosuppressants can be safely substituted for innovator products as long as patients consistently receive the same product, patients and clinicians are aware of when substitutions occur, and enhanced therapeutic drug monitoring is provided during the transition.

Reconstruction of structure and function in tissue engineering of solid organs: Toward simulation of natural development based on decellularization.

Science.gov (United States)

Zheng, Chen-Xi; Sui, Bing-Dong; Hu, Cheng-Hu; Qiu, Xin-Yu; Zhao, Pan; Jin, Yan

2018-04-27

Failure of solid organs, such as the heart, liver, and kidney, remains a major cause of the world's mortality due to critical shortage of donor organs. Tissue engineering, which uses elements including cells, scaffolds, and growth factors to fabricate functional organs in vitro, is a promising strategy to mitigate the scarcity of transplantable organs. Within recent years, different construction strategies that guide the combination of tissue engineering elements have been applied in solid organ tissue engineering and have achieved much progress. Most attractively, construction strategy based on whole-organ decellularization has become a popular and promising approach, because the overall structure of extracellular matrix can be well preserved. However, despite the preservation of whole structure, the current constructs derived from decellularization-based strategy still perform partial functions of solid organs, due to several challenges, including preservation of functional extracellular matrix structure, implementation of functional recellularization, formation of functional vascular network, and realization of long-term functional integration. This review overviews the status quo of solid organ tissue engineering, including both advances and challenges. We have also put forward a few techniques with potential to solve the challenges, mainly focusing on decellularization-based construction strategy. We propose that the primary concept for constructing tissue-engineered solid organs is fabricating functional organs based on intact structure via simulating the natural development and regeneration processes. Copyright © 2018 John Wiley & Sons, Ltd.

Hydrothermally stable molecular separation membranes from organically linked silica

Energy Technology Data Exchange (ETDEWEB)

Castricum, H.L.; Sah, A; Blank, D.H.A.; Ten Elshof, J.E. [Inorganic Materials Science, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Kreiter, R.; Vente, J.F. [ECN Energy Efficiency in the Industry, Petten (Netherlands)

2008-06-15

A highly hydrothermally stable microporous network material has been developed that can be applied in energy-efficient molecular sieving. The material was synthesized by employing organically bridged monomers in acid-catalysed sol-gel hydrolysis and condensation, and is composed of covalently bonded organic and inorganic moieties. Due to its hybrid nature, it withstands higher temperatures than organic polymers and exhibits high solvolytical and acid stability. A thin film membrane that was prepared with the hybrid material was found to be stable in the dehydration of n-butanol at 150C for almost two years. This membrane is the first that combines a high resistance against water at elevated temperatures with a high separation factor and permeance. It therefore has high potential for energy-efficient molecular separation under industrial conditions, including the dehydration of organic solvents. The organically bridged monomers induce increased toughness in the thin film layer. This suppresses hydrolysis of Si-O-Si network bonds and results in a high resistance towards stress-induced cracking. The large non-hydrolysable units thus remain well incorporated in the surrounding matrix such that the material combines high (pore) structural and mechanical stability. The sol mean particle size was found to be a viable parameter to tune the thickness of the membrane layer and thus optimize the separation performance. We anticipate that other hybrid organosilicas can be made in a similar fashion, to yield a whole new class of materials with superior molecular sieving properties and high hydrothermal stability.

Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

OpenAIRE

Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel E. Resasco

2013-01-01

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurati...

A molecular dynamics study of solid and liquid UO2

International Nuclear Information System (INIS)

Sindzingre, P.; Gillan, M.J.

1988-01-01

We present an extensive series of molecular dynamics simulations of UO 2 in the solid and liquid states, in which we calculate the ionic diffusion coefficients and some of the important thermodynamic quantities. The simulations are based on a rigid-ion model derived from the new shell model potentials of Jackson and co-workers and make use of recently developed constant-pressure and constant-temperature techniques. The simulations confirm that UO 2 is an oxygen superionic conductor, as suggested by recent neutron scattering experiments. The temperature of the diffuse transition to the superionic regime is in satisfactory agreement with experiment, as is the melting point of the model system. The thermal expansion coefficient, specific heat and bulk modulus for the solid agree well with experiment below about 2500 K but are less satisfactory near the melting point; we suggest that the differences may be due to the effect of electronic excitations. The volume increase on melting and thermodynamic quantities of the liquid are sensitive to details of the inter-ionic potentials and are in only fair agreement with experiment. (author)

Combined-modality treatment of solid tumors using radiotherapy and molecular targeted agents.

Science.gov (United States)

Ma, Brigette B Y; Bristow, Robert G; Kim, John; Siu, Lillian L

2003-07-15

Molecular targeted agents have been combined with radiotherapy (RT) in recent clinical trials in an effort to optimize the therapeutic index of RT. The appeal of this strategy lies in their potential target specificity and clinically acceptable toxicity. This article integrates the salient, published research findings into the underlying molecular mechanisms, preclinical efficacy, and clinical applicability of combining RT with molecular targeted agents. These agents include inhibitors of intracellular signal transduction molecules, modulators of apoptosis, inhibitors of cell cycle checkpoints control, antiangiogenic agents, and cyclo-oxygenase-2 inhibitors. Molecular targeted agents can have direct effects on the cytoprotective and cytotoxic pathways implicated in the cellular response to ionizing radiation (IR). These pathways involve cellular proliferation, DNA repair, cell cycle progression, nuclear transcription, tumor angiogenesis, and prostanoid-associated inflammation. These pathways can also converge to alter RT-induced apoptosis, terminal growth arrest, and reproductive cell death. Pharmacologic modulation of these pathways may potentially enhance tumor response to RT though inhibition of tumor repopulation, improvement of tumor oxygenation, redistribution during the cell cycle, and alteration of intrinsic tumor radiosensitivity. Combining RT and molecular targeted agents is a rational approach in the treatment of solid tumors. Translation of this approach from promising preclinical data to clinical trials is actively underway.

Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers.

Science.gov (United States)

Lavendomme, Roy; Ajami, Daniela; Moerkerke, Steven; Wouters, Johan; Rissanen, Kari; Luhmer, Michel; Jabin, Ivan

2017-06-13

Two calix[6]arene-based molecular containers were synthesized in high yields. These containers can encapsulate small guests through a unique "rotating door" complexation process. The sequestration of greenhouse gases is clearly demonstrated. They can be stored in the solid state for long periods and released via dissolution of the inclusion complex.

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

OpenAIRE

Luis R. Domingo

2016-01-01

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through ...

Consideration of children with intellectual disability as candidates for solid organ transplantation-A practice in evolution.

Science.gov (United States)

Wightman, Aaron; Diekema, Douglas; Goldberg, Aviva

2018-02-01

Children with intellectual disability were historically excluded from consideration as recipients of solid organ transplants. In light of an evolution in provider practices, this commentary will define intellectual disability and review the relevant provider attitudes and guidelines and known outcomes of solid organ transplant in this population. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Directory of Open Access Journals (Sweden)

Luis R. Domingo

2016-09-01

Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

Acute epidural-like appearance of an encapsulated solid non-organized chronic subdural hematoma.

Science.gov (United States)

Prieto, Ruth; Pascual, José M; Subhi-Issa, Issa; Yus, Miguel

2010-01-01

We report the exceptional case of an encapsulated solid non-organized chronic subdural hematoma (SDH) in a 67-year-old woman that was admitted with acute hemiplegia followed by rapid deterioration in consciousness 5 months after a minor head trauma. Computed tomography (CT) showed an extracerebral biconvex shaped hyperdense mass that led to the misdiagnosis of an acute epidural hematoma. Urgent craniotomy revealed an encapsulated mass filled with solid fresh clot in the subdural space. Complete evacuation of this SDH, including both its inner and outer membranes, was achieved, and the patient recovered successfully. Histological analysis confirmed that the content of the hematoma corresponded to a newly formed clot that was enclosed between an inner membrane, composed of two collagen layers, and an outer membrane with a three layered structure. Chronic SDH may seldom present as an encapsulated solid non-organized lesion that consists of a fibrous capsule enclosing a fresh clot and lacking the thick fibrous septations that typically connect the inner and outer membranes of organized chronic SDH. This entity mimics the clinical course and radiological appearance of acute epidural hematomas and should be considered in the differential diagnosis of extracerebral hyperdense biconvex shaped lesions.

Strategies for the anaerobic digestion of the organic fraction of municipal solid waste: an overview

DEFF Research Database (Denmark)

Hartmann, H.; Ahring, Birgitte Kiær

2006-01-01

Different process strategies for anaerobic digestion of the organic fraction of municipal solid waste (OFMSW) are reviewed weighing high-solids versus low-solids, mesophilic versus thermophilic and single-stage versus multi-stage processes. The influence of different waste characteristics...... such as composition of biodegradable fractions, C:N ratio and particle size is described. Generally, source sorting of OFMSW and a high content of food waste leads to higher biogas yields than the use of mechanically sorted OFMSW. Thermophilic processes are more efficient than mesophilic processes in terms of higher...... biogas yields at different organic loading rates (OLR). Highest biogas yields are achieved by means of wet thermophilic processes at OLRs lower than 6 kg-VS(.)m(-3) d(-1). High-solids processes appear to be relatively more efficient when OLRs higher than 6 kg-VS(.)m(-3) d(-1) are applied. Multi...

The molecular spin filter constructed from 1D organic chain

International Nuclear Information System (INIS)

Chen, Wei; Xu, Ning; Wang, Baolin; Bian, Baoan

2014-01-01

We proposed a molecular spin filter, which is constructed from the 1D metallic organic chain (Fe n+1 (C 6 H 4 ) n ). The spin-polarized transport properties of the molecular spin filter are explored by combining density functional theory with nonequilibrium Green's function formalism. Theoretical results reveal that Fe n+1 (C 6 H 4 ) n molecular chain exhibits robust spin filtering effect, and only the spin-down electrons can transmit through the molecular chain. At the given bias voltage window [−1 eV,1 eV], the calculated spin filter efficiency is close to 100% in the case of n≥3. We find that the effect of spin polarization origin from both Fe n+1 and (C 6 H 4 ) n . In addition, negative difference resistance behavior appears in Fe n+1 (C 6 H 4 ) n molecular chain. The results can help us understand the spin transport properties of organic molecular chain. - Highlights: • Theoretical results reveal that Fe n+1 (C 6 H 4 ) n molecular chain exhibits robust spin filtering effect. • The effect of spin polarization origin from both of Fe n+1 and (C 6 H 4 ) n . • Negative difference resistance behavior appears in Fe n+1 (C 6 H 4 ) n molecular chain

Thermodynamic analysis of an integrated gasification solid oxide fuel cell plant combined with an organic Rankine cycle

DEFF Research Database (Denmark)

Pierobon, Leonardo; Rokni, Masoud; Larsen, Ulrik

2013-01-01

into a fixed bed gasification plant to produce syngas which fuels the combined solid oxide fuel cells e organic Rankine cycle system to produce electricity. More than a hundred fluids are considered as possible alternative for the organic cycle using non-ideal equations of state (or state-of-the-art equations......A 100 kWe hybrid plant consisting of gasification system, solid oxide fuel cells and organic Rankine cycle is presented. The nominal power is selected based on cultivation area requirement. For the considered output a land of around 0.5 km2 needs to be utilized. Woodchips are introduced...... achieved by simple and double stage organic Rankine cycle plants and around the same efficiency of a combined gasification, solid oxide fuel cells and micro gas turbine plant. © 2013 Elsevier Ltd. All rights reserved....

Electron transfer reactions in microporous solids. Progress report, September 1990--January 1993

Energy Technology Data Exchange (ETDEWEB)

Mallouk, T.E.

1993-01-01

Basic thrust the research program involves use of microporous solids (zeolites, clays, layered and tunnel structure oxide semiconductors) as organizing media for artificial photosynthetic systems. Purpose of the microporous solid is twofold. First, it induces spatial organization of photoactive and electroactive components (sensitizers, semiconductor particles, electron relays, and catalysts) at the solid-solution interface, enhancing the quantum efficiency of charge separation and separating physically the ultimate electron donor and acceptor in the electron transport chain. Second, since the microcrystalline solid admits only molecules of a certain charge and size, it is possible to achieve permanent charge separation by sieving chemical photoproducts (e.g., H{sub 2} and I{sub 3}{sup {minus}}, or H{sub 2} and O{sub 2)} from each other. Spectroscopic and electrochemical methods are used to study the kinetics of electron transfer reactions in these hybrid molecular/solid state assemblies.

Infrared spectra of small molecular ions trapped in solid neon

Energy Technology Data Exchange (ETDEWEB)

Jacox, Marilyn E. [Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States)

2015-01-22

The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm{sup !1}. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C{sub 2}H{sub 4} and BF{sub 3} will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H{sub 2} is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O{sub 4}{sup +}, NH{sub 4}{sup +}, HOCO{sup +}, and HCO{sub 2}{sup !}.

Direct Photolithography on Molecular Crystals for High Performance Organic Optoelectronic Devices.

Science.gov (United States)

Yao, Yifan; Zhang, Lei; Leydecker, Tim; Samorì, Paolo

2018-05-23

Organic crystals are generated via the bottom-up self-assembly of molecular building blocks which are held together through weak noncovalent interactions. Although they revealed extraordinary charge transport characteristics, their labile nature represents a major drawback toward their integration in optoelectronic devices when the use of sophisticated patterning techniques is required. Here we have devised a radically new method to enable the use of photolithography directly on molecular crystals, with a spatial resolution below 300 nm, thereby allowing the precise wiring up of multiple crystals on demand. Two archetypal organic crystals, i.e., p-type 2,7-diphenyl[1]benzothieno[3,2- b][1]benzothiophene (Dph-BTBT) nanoflakes and n-type N, N'-dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8) nanowires, have been exploited as active materials to realize high-performance top-contact organic field-effect transistors (OFETs), inverter and p-n heterojunction photovoltaic devices supported on plastic substrate. The compatibility of our direct photolithography technique with organic molecular crystals is key for exploiting the full potential of organic electronics for sophisticated large-area devices and logic circuitries, thus paving the way toward novel applications in plastic (opto)electronics.

Invasive fungal infections and antifungal therapies in solid organ transplant recipients.

Science.gov (United States)

Gabardi, Steven; Kubiak, David W; Chandraker, Anil K; Tullius, Stefan G

2007-12-01

This manuscript will review the risk factors, prevalence, clinical presentation, and management of invasive fungal infections (IFIs) in solid organ transplant (SOT) recipients. Primary literature was obtained via MEDLINE (1966-April 2007) and EMBASE. Abstracts were obtained from scientific meetings or pharmaceutical manufacturers and included in the analysis. All studies and abstracts evaluating IFIs and/or antifungal therapies, with a primary focus on solid organ transplantation, were considered for inclusion. English-language literature was selected for inclusion, but was limited to those consisting of human subjects. Infectious complications following SOT are common. IFIs are associated with high morbidity and mortality rates in this patient population. Determining the best course of therapy is difficult due to the limited availability of data in SOT recipients. Well-designed clinical studies are infrequent and much of the available information is often based on case-reports or retrospective analyses. Transplant practitioners must remain aware of their therapeutic options and the advantages and disadvantages associated with the available treatment alternatives.

Efficient Syntheses of Novel Fluoro-Substituted Pentacenes and Azapentacenes: Molecular and Solid-State Properties.

Science.gov (United States)

Schwaben, Jonas; Münster, Niels; Klues, Michael; Breuer, Tobias; Hofmann, Philipp; Harms, Klaus; Witte, Gregor; Koert, Ulrich

2015-09-21

Non-symmetrical 6,13-disubstituted pentacenes bearing trifluoromethyl and aryl substituents have been synthesized starting from pentacenequinone. Diazapentacenes with a variety of fluorine substituents were prepared either via a Hartwig-Buchwald aryl amination route or by a SNAr strategy. As a result of a non-symmetric substitution pattern containing electron-donating substituents in combination with electron-accepting fluorine substituents, the synthesized compounds feature distinct molecular dipoles. All compounds are analyzed regarding their optoelectronic properties in solution with special focus on the frontier orbital energies as well as their molecular packing in the crystal structures. The analyses of isolated molecules are complemented by thin-film studies to examine their solid-state properties. A precise comparison between these and the molecular properties gave detailed insights into the exciton binding energies of these compounds, which are explained by means of a simple model considering the molecular packing and polarizabilities. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Separation and determination of citrinin in corn using HPLC fluorescence detection assisted by molecularly imprinted solid phase extraction clean-up

Science.gov (United States)

A liquid chromatography based method to detect citrinin in corn was developed using molecularly imprinted solid phase extraction (MISPE) sample clean-up. Molecularly imprinted polymers were synthesized using 1,4-dihydroxy-2-naphthoic acid as the template and an amine functional monomer. Density func...

Synchrotron based mass spectrometry to investigate the molecular properties of mineral-organic associations

Energy Technology Data Exchange (ETDEWEB)

Liu, Suet Yi; Kleber, Markus; Takahashi, Lynelle K.; Nico, Peter; Keiluweit, Marco; Ahmed, Musahid

2013-04-01

Soil organic matter (OM) is important because its decay drives life processes in the biosphere. Analysis of organic compounds in geological systems is difficult because of their intimate association with mineral surfaces. To date there is no procedure capable of quantitatively separating organic from mineral phases without creating artifacts or mass loss. Therefore, analytical techniques that can (a) generate information about both organic and mineral phases simultaneously and (b) allow the examination of predetermined high-interest regions of the sample as opposed to conventional bulk analytical techniques are valuable. Laser Desorption Synchrotron Postionization (synchrotron-LDPI) mass spectrometry is introduced as a novel analytical tool to characterize the molecular properties of organic compounds in mineral-organic samples from terrestrial systems, and it is demonstrated that when combined with Secondary Ion Mass Spectrometry (SIMS), can provide complementary information on mineral composition. Mass spectrometry along a decomposition gradient in density fractions, verifies the consistency of our results with bulk analytical techniques. We further demonstrate that by changing laser and photoionization energies, variations in molecular stability of organic compounds associated with mineral surfaces can be determined. The combination of synchrotron-LDPI and SIMS shows that the energetic conditions involved in desorption and ionization of organic matter may be a greater determinant of mass spectral signatures than the inherent molecular structure of the organic compounds investigated. The latter has implications for molecular models of natural organic matter that are based on mass spectrometric information.

A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

Czech Academy of Sciences Publication Activity Database

Dračínský, Martin; Hodgkinson, P.

2013-01-01

Roč. 15, č. 43 (2013), s. 8705-8712 ISSN 1466-8033 Grant - others:Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : molecular dynamics * DFT calculations * NMR spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 3.858, year: 2013

Interfacial self-organization of bolaamphiphiles bearing mesogenic groups: relationships between the molecular structures and their self-organized morphologies.

Science.gov (United States)

Song, Bo; Liu, Guanqing; Xu, Rui; Yin, Shouchun; Wang, Zhiqiang; Zhang, Xi

2008-04-15

This article discusses the relationship between the molecular structure of bolaamphiphiles bearing mesogenic groups and their interfacial self-organized morphology. On the basis of the molecular structures of bolaamphiphiles, we designed and synthesized a series of molecules with different hydrophobic alkyl chain lengths, hydrophilic headgroups, mesogenic groups, and connectors between the alkyl chains and the mesogenic group. Through investigating their interfacial self-organization behavior, some experiential rules are summarized: (1) An appropriate alkyl chain length is necessary to form stable surface micelles; (2) different categories of headgroups have a great effect on the interfacial self-organized morphology; (3) different types of mesogenic groups have little effect on the structure of the interfacial assembly when it is changed from biphenyl to azobenzene or stilbene; (4) the orientation of the ester linker between the mesogenic group and alkyl chain can greatly influence the interfacial self-organization behavior. It is anticipated that this line of research may be helpful for the molecular engineering of bolaamphiphiles to form tailor-made morphologies.

Start-up of anaerobic digestion of source-sorted organic municipal solid waste

International Nuclear Information System (INIS)

Maroun, Rania

2004-01-01

Municipal solid waste (MSW) disposal is a major environmental concern worldwide. Among the environmentally sound technologies for the treatment of MSW, composting in the form of anaerobic digestion (AD) appears as a suitable alternative that offers the advantage of rapid stabilization of organic matter, reduction in waste volume, production of methane, and minimal environmental impacts in comparison to land filling and incineration. Yet, although outstanding advances in anaerobic digestion of solid substrate have been made in the last 10 years, some development areas are lagging, including the fast and reliable process start-up in terms of type of inocula and overall start-up strategies. The present study investigates the start-up and operation of bench-scale anaerobic digesters treating the source-sorted organic fraction of municipal solid waste. The experimental program consisted of starting up two digesters in parallel. Three consecutive interventions in the start-up program were implemented to achieve steady state. Start-up was relatively slow indicating the seed obtained from an operating anaerobic wastewater treatment plant was not suitable. The use of cattle manure together with effluent dilution reduced the acclimation period (Author.)

Design of Molecular Materials: Supramolecular Engineering

Science.gov (United States)

Simon, Jacques; Bassoul, Pierre

2001-02-01

This timely and fascinating book is destined to be recognised as THE book on supramolecular engineering protocols. It covers this sometimes difficult subject in an approachable form, gathering together information from many sources. Supramolecular chemistry, which links organic chemistry to materials science, is one of the fastest growth areas of chemistry research. This book creates a correlation between the structure of single molecules and the physical and chemical properties of the resulting materials. By making systematic changes to the component molecules, the resulting solid can be engineered for optimum performance. There is a clearly written development from synthesis of designer molecules to properties of solids and further on to devices and complex materials systems, providing guidelines for mastering the organisation of these systems. Topics covered include: Systemic chemistry Molecular assemblies Notions of symmetry Supramolecular engineering Principe de Curie Organisation in molecular media Molecular semiconductors Industrial applications of molecular materials This superb book will be invaluable to researchers in the field of supramolecular materials and also to students and teachers of the subject.

Elucidation and control of electronic properties related to organic semiconductors

International Nuclear Information System (INIS)

Yamane, Hiroyuki; Ueno, Nobuo; Seki, Kazuhiko

2009-01-01

The electronic structure of organic solids and interfaces plays a crucial role in the performance of optoelectronic devices using organic semiconductors such as light-emitting diodes, field-effect transistors, and photovoltaic cells. The functionality of these organic devices is seriously dominated by the geometric structure, which varies depending on the molecular structure and the sample preparation condition. Due to the rapid progress in sample preparation methods and surface science techniques, we can now discuss in detail the correlation of the electronic structure with the geometric structure of organic solids, films, and interfaces. This paper reviews the recent progress of studies in the geometric and electronic structures related to organic semiconductors. (author)

Electron, ion and atomic beams interaction with solid high-molecular dielectrics

Energy Technology Data Exchange (ETDEWEB)

Milyavskij, V V; Skvortsov, V A [Russian Academy of Sciences, Moscow (Russian Federation). High Energy Density Research Center

1997-12-31

A mathematical model was constructed and numerical investigation performed of the interaction between intense electron, ion and atomic beams and solid high-molecular dielectrics under various boundary conditions. The model is based on equations of the mechanics of continuum, electrodynamics and kinetics, describing the accumulation and relaxation of space charge and shock-wave processes, as well as the evolution of electric field in the sample. A semi-empirical procedure is proposed for the calculation of energy deposition by electron beam in a target in the presence of a non-uniform electric field. (author). 4 figs., 2 refs.

Non-affine deformation in microstructure selection in solids: I. Molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Bhattacharya, Jayee; Paul, Arya; Sengupta, Surajit [S N Bose National Centre for Basic Sciences, Block JD, Sector III, Salt Lake, Calcutta 700 098 (India); Rao, Madan [Raman Research Institute, C V Raman Avenue, Bangalore 560 080 (India)

2008-09-10

We study the nucleation dynamics and microstructure selection in a model two-dimensional solid undergoing a square to rhombic transformation, using coarse-grained molecular dynamics (MD) simulations. We find a range of microstructures depending on the depth of quench. The transformations are accompanied by the creation of transient and localized non-affine zones (NAZ), which evolve with the rapidly moving parent-product interface. These plastic regions are created beyond a threshold stress, at a rate proportional to the local stress. We show that the dynamics of NAZs determines the selection of microstructure, including the ferrite and martensite.

Studying the molecular determinants of potassium channel structure and function in membranes by solid-state NMR

NARCIS (Netherlands)

van der Cruijsen, Elwin

2014-01-01

Solid-state Nuclear Magnetic Resonance (ssNMR) has made remarkable progress in the structural characterization of membrane proteins systems at atomic resolution. Such studies can be further aided by the use of molecular dynamic simulations. Moreover, ssNMR data can be directly compared to functional

Radiation-induced transformations of isolated organic molecules in solid rare gas matrices

International Nuclear Information System (INIS)

Feldman, V.I.

1998-01-01

Complete text of publication follows. The studies of radiation-chemical behaviour of isolated organic molecules in rigid inert media are of considerable interest for radiation chemistry and general structural chemistry. Previous efforts were limited to the ESR studies of radicals resulting from some small hydrocarbon molecules in frozen rare gas solutions. Recently, we developed an approach to the radiation chemistry of isolated organic molecules using classic matrix isolation procedure for sample preparation and a combination of ESR and IR spectroscopy for characterization of paramagnetic and diamagnetic species resulting form electron irradiation or organic molecules in solid rare gas matrices at 10-15 K. The results obtained reveal high efficiency of energy transfer from rare gas matrix to organic molecules. The total radiation-chemical yields of degradation of organic molecules in argon and xenon matrices were measured directly by IR spectroscopy. The studies of the effect of electron scavengers on the radiolysis of organic molecules in solid rare gases show that the main primary process is positive hole transfer from matrix to additive molecule. ESR spectra of a number of radical cations (alkanes, ethers, arenes) were first characterized in a low-disturbing environment. It was found that the electronic characteristics (IP, polarizability) of the matrix used had crucial effect on trapping and degradation of primary organic radical cations. Using matrices with various IP provides an unique possibility to examine the chemical meaning of excess energy resulting from exothermic positive hole transfer, that is, to follow the fate of excited cations in condensed phase

Contorted Organic Semiconductors for Molecular Electronics

Science.gov (United States)

Zhong, Yu

This thesis focuses on the synthesis, properties and applications of two types of contorted organic molecules: contorted molecular ribbons and conjugated corrals. We utilized the power of reaction chemistry to writing information into conjugated molecules with contorted structures and studied "structure-property" relationships. The unique properties of the molecules were expressed in electronic and optoelectronic devices such as field-effect transistors, solar cells, photodetectors, etc. In Chapter 2, I describe the design and synthesis of a new graphene ribbon architecture that consists of perylenediimide (PDI) subunits fused together by ethylene bridges. We created a prototype series of oligomers consisting of the dimer, trimer, and tetramer. The steric congestion at the fusion point between the PDI units creates helical junctions, and longer oligomers form helical ribbons. Thin films of these oligomers form the active layer in n-type field effect transistors. UV-vis spectroscopy reveals the emergence of an intense long-wavelength transition in the tetramer. From DFT calculations, we find that the HOMO-2 to LUMO transition is isoenergetic with the HOMO to LUMO transition in the tetramer. We probe these transitions directly using femtosecond transient absorption spectroscopy. The HOMO-2 to LUMO transition electronically connects the PDI subunits with the ethylene bridges, and its energy depends on the length of the oligomer. In Chapter 3, I describe an efficiency of 6.1% for a solution processed non-fullerene solar cell using a helical PDI dimer as the electron acceptor. Femtosecond transient absorption spectroscopy revealed both electron and hole transfer processes at the donor-acceptor interfaces, indicating that charge carriers are created from photogenerated excitons in both the electron donor and acceptor phases. Light-intensity-dependent current?voltage measurements suggested different recombination rates under short-circuit and open-circuit conditions. In

Recent advances in solid polymer electrolytes for lithium batteries

Institute of Scientific and Technical Information of China (English)

Qingqing Zhang; Kai Liu; Fei Ding; Xingjiang Liu

2017-01-01

Solid polymer electrolytes are light-weight,flexible,and non-flammable and provide a feasible solution to the safety issues facing lithium-ion batteries through the replacement of organic liquid electrolytes.Substantial research efforts have been devoted to achieving the next generation of solid-state polymer lithium batteries.Herein,we provide a review of the development of solid polymer electrolytes and provide comprehensive insights into emerging developments.In particular,we discuss the different molecular structures of the solid polymer matrices,including polyether,polyester,polyacrylonitrile,and polysiloxane,and their interfacial compatibility with lithium,as well as the factors that govern the properties of the polymer electrolytes.The discussion aims to give perspective to allow the strategic design of state-of-the-art solid polymer electrolytes,and we hope it will provide clear guidance for the exploration of high-performance lithium batteries.

Molecular mechanisms for synergistic effect of proteasome inhibitors with platinum-based therapy in solid tumors.

Science.gov (United States)

Chao, Angel; Wang, Tzu-Hao

2016-02-01

The successful development of the proteasome inhibitor bortezomib as an anticancer drug has improved survival in patients with multiple myeloma. With the emergence of the newly US Food and Drug Administration-approved proteasome inhibitor carfilzomib, ongoing trials are investigating this compound and other proteasome inhibitors either alone or in combination with other chemotherapy drugs. However, in solid tumors, the efficacy of proteasome inhibitors has not lived up to expectations. Results regarding the potential clinical efficacy of bortezomib combined with other agents in the treatment of solid tumors are eagerly awaited. Recent identification of the molecular mechanisms (involving apoptosis and autophagy) by which bortezomib and cisplatin can overcome chemotherapy resistance and sensitize tumor cells to anticancer therapy can provide insights into the development of novel therapeutic strategies for patients with solid malignancies. Copyright © 2016. Published by Elsevier B.V.

Defining the biomethane potential (BMP) of solid organic wastes and energy crops

DEFF Research Database (Denmark)

Angelidaki, Irini; Alves, M.; Bolzonella, D.

2009-01-01

The application of anaerobic digestion technology is growing worldwide because of its economic and environmental benefits. As a consequence, a number of studies and research activities dealing with the determination of the biogas potential of solid organic substrates have been carrying out...... in the recent years. Therefore, it is of particular importance to define a protocol for the determination of the ultimate methane potential for a given solid substrates. In fact, this parameter determines, to a certain extent, both design and economic details of a biogas plant. Furthermore, the definition...

Influence of Molecular Shape on Molecular Orientation and Stability of Vapor-Deposited Organic Semiconductors

Science.gov (United States)

Walters, Diane M.; Johnson, Noah D.; Ediger, M. D.

Physical vapor deposition is commonly used to prepare active layers in organic electronics. Recently, it has been shown that molecular orientation and packing can be tuned by changing the substrate temperature during deposition, while still producing macroscopically homogeneous films. These amorphous materials can be highly anisotropic when prepared with low substrate temperatures, and they can exhibit exceptional kinetic stability; films retain their favorable packing when heated to high temperatures. Here, we study the influence of molecular shape on molecular orientation and stability. We investigate disc-shaped molecules, such as TCTA and m-MTDATA, nearly spherical molecules, such as Alq3, and linear molecules covering a broad range of aspect ratios, such as p-TTP and BSB-Cz. Disc-shaped molecules have preferential horizontal orientation when deposited at low substrate temperatures, and their orientation can be tuned by changing the substrate temperature. Alq3 forms stable, amorphous films that are optically isotropic when vapor deposited over a broad range of substrate temperatures. This work may guide the choice of material and deposition conditions for vapor-deposited films used in organic electronics and allow for more efficient devices to be fabricated.

Hospital-onset Clostridium difficile infection among solid organ transplant recipients.

Science.gov (United States)

Donnelly, J P; Wang, H E; Locke, J E; Mannon, R B; Safford, M M; Baddley, J W

2015-11-01

Clostridium difficile infection (CDI) is a considerable health issue in the United States and represents the most common healthcare-associated infection. Solid organ transplant recipients are at increased risk of CDI, which can affect both graft and patient survival. However, little is known about the impact of CDI on health services utilization posttransplantation. We examined hospital-onset CDI from 2012 to 2014 among transplant recipients in the University HealthSystem Consortium, which includes academic medical center-affiliated hospitals in the United States. Infection was five times more common among transplant recipients than among general medicine inpatients (209 vs 40 per 10 000 discharges), and factors associated with CDI among transplant recipients included transplant type, risk of mortality, comorbidities, and inpatient complications. Institutional risk-standardized CDI varied more than 3-fold across high-volume hospitals (infection ratio 0.54-1.82, median 1.04, interquartile range 0.78-1.28). CDI was associated with increased 30-day readmission, transplant organ complications, cytomegalovirus infection, inpatient costs, and lengths of stay. Total observed inpatient days and direct costs for those with CDI were substantially higher than risk-standardized expected values (40 094 vs 22 843 days, costs $198 728 368 vs $154 020 528). Further efforts to detect, prevent, and manage CDI among solid organ transplant recipients are warranted. © Copyright 2015 The American Society of Transplantation and the American Society of Transplant Surgeons.

Biogas production from the mechanically pretreated, liquid fraction of sorted organic municipal solid wastes.

Science.gov (United States)

Alvarado-Lassman, A; Méndez-Contreras, J M; Martínez-Sibaja, A; Rosas-Mendoza, E S; Vallejo-Cantú, N A

2017-06-01

The high liquid content in fruit and vegetable wastes makes it convenient to mechanically separate these wastes into mostly liquid and solid fractions by means of pretreatment. Then, the liquid fraction can be treated using a high-rate anaerobic biofilm reactor to produce biogas, simultaneously reducing the amount of solids that must be landfilled. In this work, the specific composition of municipal solid waste (MSW) in a public market was determined; then, the sorted organic fraction of municipal solid waste was treated mechanically to separate and characterize the mostly liquid and solid fractions. Then, the mesophilic anaerobic digestion for biogas production of the first fraction was evaluated. The anaerobic digestion resulted in a reduced hydraulic retention time of two days with high removal of chemical oxygen demand, that is, 88% on average, with the additional benefit of reducing the mass of the solids that had to be landfilled by about 80%.

Nitrogen mineralization in a simulated rhizosphere as influenced by low molecular weight organic substances

OpenAIRE

Begum, Shamim Ara; Kader, MD Abdul; Sleutel, Steven; De Neve, Stefaan

2012-01-01

Rhizodeposits consist of over 200 organic compounds, mainly low-molecular-weight organic substances (LMWOS) such as amino acids (AA), carbohydrates (CH) and carboxylic acids (CA), lipids and phenols. Those LMWOS influence nutrient turnover, particularly N turnover. However, the exact influence of these organic substances on nitrogen mineralization is yet unknown. Therefore, the stimulatory effects of low molecular weight organic substances on nitrogen mineralization in the rhizosphere of a si...

Performance and kinetic study of semi-dry thermophilic anaerobic digestion of organic fraction of municipal solid waste

International Nuclear Information System (INIS)

Sajeena Beevi, B.; Madhu, G.; Sahoo, Deepak Kumar

2015-01-01

Highlights: • Performance of the reactor was evaluated by the degradation of volatile solids. • Biogas yield at the end of the digestion was 52.9 L/kg VS. • Value of reaction rate constant, k, obtained was 0.0249 day −1 . • During the digestion 66.7% of the volatile solid degradation was obtained. - Abstract: Anaerobic digestion (AD) of the organic fraction of municipal solid waste (OFMSW) is promoted as an energy source and waste disposal. In this study semi dry anaerobic digestion of organic solid wastes was conducted for 45 days in a lab-scale batch experiment for total solid concentration of 100 g/L for investigating the start-up performances under thermophilic condition (50 °C). The performance of the reactor was evaluated by measuring the daily biogas production and calculating the degradation of total solids and the total volatile solids. The biogas yield at the end of the digestion was 52.9 L/kg VS (volatile solid) for the total solid (TS) concentration of 100 g/L. About 66.7% of the volatile solid degradation was obtained during the digestion. A first order model based on the availability of substrate as the limiting factor was used to perform the kinetic studies of batch anaerobic digestion system. The value of reaction rate constant, k, obtained was 0.0249 day −1

Performance and kinetic study of semi-dry thermophilic anaerobic digestion of organic fraction of municipal solid waste

Energy Technology Data Exchange (ETDEWEB)

Sajeena Beevi, B., E-mail: sajeenanazer@gmail.com [Department of Chemical Engineering, Govt. Engineering College, Thrissur, Kerala 680 009 (India); Madhu, G., E-mail: profmadhugopal@gmail.com [Division of Safety & Fire Engineering, School of Engineering, Cochin University of Science and Technology, Cochin, Kerala 682 022 (India); Sahoo, Deepak Kumar, E-mail: dksahoo@gmail.com [Division of Safety & Fire Engineering, School of Engineering, Cochin University of Science and Technology, Cochin, Kerala 682 022 (India)

2015-02-15

Highlights: • Performance of the reactor was evaluated by the degradation of volatile solids. • Biogas yield at the end of the digestion was 52.9 L/kg VS. • Value of reaction rate constant, k, obtained was 0.0249 day{sup −1}. • During the digestion 66.7% of the volatile solid degradation was obtained. - Abstract: Anaerobic digestion (AD) of the organic fraction of municipal solid waste (OFMSW) is promoted as an energy source and waste disposal. In this study semi dry anaerobic digestion of organic solid wastes was conducted for 45 days in a lab-scale batch experiment for total solid concentration of 100 g/L for investigating the start-up performances under thermophilic condition (50 °C). The performance of the reactor was evaluated by measuring the daily biogas production and calculating the degradation of total solids and the total volatile solids. The biogas yield at the end of the digestion was 52.9 L/kg VS (volatile solid) for the total solid (TS) concentration of 100 g/L. About 66.7% of the volatile solid degradation was obtained during the digestion. A first order model based on the availability of substrate as the limiting factor was used to perform the kinetic studies of batch anaerobic digestion system. The value of reaction rate constant, k, obtained was 0.0249 day{sup −1}.

The role of molecular markers and marker assisted selection in breeding for organic agriculture

DEFF Research Database (Denmark)

Lammerts van Bueren, E.T.; Backes, G.; de Vriend, H.

2010-01-01

markers is not self-evident and is often debated. Organic and low-input farming conditions require breeding for robust and flexible varieties, which may be hampered by too much focus on the molecular level. Pros and contras for application of molecular markers in breeding for organic agriculture...... was the topic of a recent European plant breeding workshop. The participants evaluated strengths, weaknesses, opportunities, and threats of the use of molecular markers and we formalized their inputs into breeder’s perspectives and perspectives seen from the organic sector’s standpoint. Clear strengths were...

Universal chemiluminescence flow-through device based on directed self-assembly of solid-state organic chromophores on layered double hydroxide matrix.

Science.gov (United States)

Wang, Zhihua; Teng, Xu; Lu, Chao

2013-02-19

In this work, a universal chemiluminescence (CL) flow-through device suitable for various CL resonance energy transfer (CRET) systems has been successfully fabricated. Highly efficient CRET in solid-state photoactive organic molecules can be achieved by assembling them on the surface of layered double hydroxides (LDHs). We attribute these observations to the suppression of the intermolecular π-π stacking interactions among aromatic rings and the improvement of molecular orientation and planarity in the LDH matrix, enabling a remarkable increase in fluorescence lifetime and quantum yield of organic molecules. Under optimal conditions, using peroxynitrous acid-fluorescein dianion (FLUD) as a model CRET system, trace FLUD (10 μM) was assembled on the surface of LDHs. Peroxynitrous acid/nitrite could be assayed in the range of 1.0-500 μM, and the detection limit for peroxynitrous acid/nitrite (S/N = 3) was 0.6 μM. This CL flow-through device exhibited operational stability, high reproducibility, and long lifetime. While LDHs were immobilized in a flow-through device in the absence of FLUD, the detection limit for peroxynitrous acid/nitrite was 100 μM. On the other hand, FLUD at the same concentration can not enhance the CL intensity of peroxynitrous acid system. This fabricated CL flow-through column has been successfully applied to determine nitrite in sausage samples with recoveries of 98-102%. These satisfactory results demonstrated that our studies pave a novel way toward flow-through column-based CRET using solid-state organic molecules as acceptors for signal amplification.

Molecular imprinting solid phase extraction for selective detection of methidathion in olive oil.

Science.gov (United States)

Bakas, Idriss; Oujji, Najwa Ben; Moczko, Ewa; Istamboulie, Georges; Piletsky, Sergey; Piletska, Elena; Ait-Ichou, Ihya; Ait-Addi, Elhabib; Noguer, Thierry; Rouillon, Régis

2012-07-13

A specific adsorbent for extraction of methidathion from olive oil was developed. The design of the molecularly imprinted polymer (MIP) was based on the results of the computational screening of the library of polymerisable functional monomers. MIP was prepared by thermal polymerisation using N,N'-methylene bisacrylamide (MBAA) as a functional monomer and ethylene glycol dimethacrylate (EGDMA) as a cross-linker. The polymers based on the itaconic acid (IA), methacrylic acid (MAA) and 2-(trifluoromethyl)acryl acid (TFMAA) functional monomers and one control polymer which was made without functional monomers with cross-linker EGDMA were also synthesised and tested. The performance of each polymer was compared using corresponding imprinting factor. As it was predicted by molecular modelling the best results were obtained for the MIP prepared with MBAA. The obtained MIP was optimised in solid-phase extraction coupled with high performance liquid chromatography (MISPE-HPLC-UV) and tested for the rapid screening of methidathion in olive oil. The proposed method allowed the efficient extraction of methidathion for concentrations ranging from 0.1 to 9 mg L(-1) (r(2)=0.996). The limits of detection (LOD) and quantification (LOQ) in olive oil were 0.02 mg L(-1) and 0.1 mg L(-1), respectively. MIPs extraction was much more effective than traditional C18 reverse-phase solid phase extraction. Copyright © 2012 Elsevier B.V. All rights reserved.

Effect of molecular weight on radiation chemical degradation yield of chain scission of γ-irradiated chitosan in solid state and in aqueous solution

International Nuclear Information System (INIS)

Tahtat, Djamel; Mahlous, Mohamed; Benamer, Samah; Nacer Khodja, Assia; Larbi Youcef, Souad

2012-01-01

Chitosan A 1 , A 2 and A 3 with molecular weight of 471, 207 and 100 kDa respectively, produced from squid pen chitin was degraded by gamma rays in the solid state and in aqueous solution with various doses in air at ambient temperature. Effect of molecular weight on radiation chemical degradation yield of chain scission and degradation rate constants of γ-irradiated chitosan in solid state and in aqueous solution was investigated. The radiation chemical degradation yield G (s) and degradation rate values were calculated. The molecular weight changes were monitored by capillary viscometry method and the chemical structure changes were followed by UV analysis. The results showed that, the degradation of chitosan was faster in solution, than in solid state. The values of G (s) in solid state and in aqueous solution were respectively 1.1×10 −8 mol/J and 0.074×10 −7 mol/J for A 1 , 4.42×10 −8 mol/J and 0.28×10 −7 mol/J for A 2 and 6.08×10 −8 mol/J and 0.38×10 −7 mol/J for A 3 . Degradation rate constants values ranged from 0.41×10 −5 to 2.1×10 −5 kGy −1 in solid state, whereas in solution they ranged from 13×10 −5 to 68×10 −5 kGy −1 . The chitosan A 3 was more sensitive to radiolysis than A 1 and A 2 . The chain scission yield, G (s) and degradation rate constants seems to be greatly influenced by the initial molecular weight of the chitosan. Structural changes in irradiated chitosan are revealed by the apparition of absorption peaks at 261 and 295 nm, which could be attributed to the formation of carbonyl groups. In both conditions the peak intensity was higher in chitosan A 3 than in A 1 and A 2 , the oxidative products decreased with increasing molecular weight of chitosan. - Highlights: ► We investigated the effects of MW on G (s) value of γ-irradiated chitosan in solid and aqueous state. ► Chitosan with low molecular weight was more sensitive to radiolysis than high molecular weight. ► G (s) value and degradation rate

Quantitative Determination of Organic Semiconductor Microstructure from the Molecular to Device Scale

KAUST Repository

Rivnay, Jonathan

2012-10-10

A study was conducted to demonstrate quantitative determination of organic semiconductor microstructure from the molecular to device scale. The quantitative determination of organic semiconductor microstructure from the molecular to device scale was key to obtaining precise description of the molecular structure and microstructure of the materials of interest. This information combined with electrical characterization and modeling allowed for the establishment of general design rules to guide future rational design of materials and devices. Investigations revealed that a number and variety of defects were the largest contributors to the existence of disorder within a lattice, as organic semiconductor crystals were dominated by weak van der Waals bonding. Crystallite size, texture, and variations in structure due to spatial confinement and interfaces were also found to be relevant for transport of free charge carriers and bound excitonic species over distances that were important for device operation.

Organic dye for highly efficient solid-state dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Schmidt-Mende, L.; Bach, U.; Humphry-Baker, R.; Ito, S.; Graetzel, M. [Institut des Sciences et Ingenierie Chimiques (ISIC), Laboratoire de Photonique et Interfaces (LPI), Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Horiuchi, T.; Miura, H. [Technology Research Laboratory, Corporate Research Center, Mitsubishi Paper Mills Limited, 46, Wadai, Tsukuba City, Ibaraki 300-4247 (Japan); Uchida, S. [Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, 1-1 Katahira 2-chome, Aoba-ku, Sendai 980-8577 (Japan)

2005-04-04

The feasibility of solid-state dye-sensitized solar cells as a low-cost alternative to amorphous silicon cells is demonstrated. Such a cell with a record efficiency of over 4 % under simulated sunlight is reported, made possible by using a new organic metal-free indoline dye as the sensitizer with high absorption coefficient. (Abstract Copyright [2005], Wiley Periodicals, Inc.)

An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System

KAUST Repository

Kadoura, Ahmad Salim

2013-06-01

In this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique for the gas phase and a continuum model for the solid phase. This method avoids the difficulty of having to deal with high rejection rates that are usually encountered when simulating using Gibbs ensemble. The application of this method is tested with a system made of pure hydrogen sulfide gas (H2S) and solid elemental sulfur. However, this technique may be used for other solid-vapor systems provided the fugacity of the solid phase is known (e.g., through experimental work). Given solid fugacity at the desired pressure and temperature, the mole fraction of the solid dissolved in gas that would be in chemical equilibrium with the solid phase might be obtained. In other words a set of MC molecular simulation experiments is conducted on a single box given the pressure and temperature and for different mole fractions of the solute. The fugacity of the gas mixture is determined using the Widom insertion method and is compared with that predetermined for the solid phase until one finds the mole fraction which achieves the required fugacity. In this work, several examples of MC have been conducted and compared with experimental data. The Lennard-Jones parameters related to the sulfur molecule model (ɛ, σ) have been optimized to achieve better match with the experimental work.

Molecular and Cellular Organization of Taste Neurons in Adult Drosophila Pharynx

Directory of Open Access Journals (Sweden)

Yu-Chieh David Chen

2017-12-01

Full Text Available Summary: The Drosophila pharyngeal taste organs are poorly characterized despite their location at important sites for monitoring food quality. Functional analysis of pharyngeal neurons has been hindered by the paucity of molecular tools to manipulate them, as well as their relative inaccessibility for neurophysiological investigations. Here, we generate receptor-to-neuron maps of all three pharyngeal taste organs by performing a comprehensive chemoreceptor-GAL4/LexA expression analysis. The organization of pharyngeal neurons reveals similarities and distinctions in receptor repertoires and neuronal groupings compared to external taste neurons. We validate the mapping results by pinpointing a single pharyngeal neuron required for feeding avoidance of L-canavanine. Inducible activation of pharyngeal taste neurons reveals functional differences between external and internal taste neurons and functional subdivision within pharyngeal sweet neurons. Our results provide roadmaps of pharyngeal taste organs in an insect model system for probing the role of these understudied neurons in controlling feeding behaviors. : Chen and Dahanukar carry out a large-scale, systematic analysis to understand the molecular organization of pharyngeal taste neurons. Taking advantage of the molecular genetic toolkit that arises from this map, they use genetic dissection strategies to probe the functional roles of selected pharyngeal neurons in food choice. Keywords: Drosophila, taste, pharynx, chemosensory receptors, gustatory receptors, ionotropic receptors, feeding

The impact of repeated mismatches in kidney transplantations performed after nonrenal solid organ transplantation.

Science.gov (United States)

Côté, J M; Zhang, X; Dahhou, M; Sapir-Pichhadze, R; Foster, B; Cardinal, H

2018-01-01

The aim of this study was to determine whether kidney transplantations performed after previous nonrenal solid organ transplants are associated with worse graft survival when there are repeated HLA mismatches (RMM) with the previous donor(s). We performed a retrospective cohort study using data from the Scientific Registry of Transplant Recipients. Our cohort comprised 6624 kidney transplantations performed between January 1, 1990 and January 1, 2015. All patients had previously received 1 or more nonrenal solid organ transplants. RMM were observed in 35.3% of kidney transplantations and 3012 grafts were lost over a median follow-up of 5.4 years. In multivariate Cox regression analyses, we found no association between overall graft survival and either RMM in class 1 (hazard ratio [HR]: 0.97, 95% confidence interval [CI] 0.89-1.07) or class 2 (HR: 0.95, 95% CI 0.85-1.06). Results were similar for the associations between RMM, death-censored graft survival, and patient survival. Our results suggest that the presence of RMM with previous donor(s) does not have an important impact on allograft survival in kidney transplant recipients who have previously received a nonrenal solid organ transplant. © 2017 The American Society of Transplantation and the American Society of Transplant Surgeons.

Principles of high resolution NMR in solids

CERN Document Server

Mehring, Michael

1983-01-01

The field of Nuclear Magnetic Resonance (NMR) has developed at a fascinating pace during the last decade. It always has been an extremely valuable tool to the organic chemist by supplying molecular "finger print" spectra at the atomic level. Unfortunately the high resolution achievable in liquid solutions could not be obtained in solids and physicists and physical chemists had to live with unresolved lines open to a wealth of curve fitting procedures and a vast amount of speculations. High resolution NMR in solids seemed to be a paradoxon. Broad structure­ less lines are usually encountered when dealing with NMR in solids. Only with the recent advent of mUltiple pulse, magic angle, cross-polarization, two-dimen­ sional and multiple-quantum spectroscopy and other techniques during the last decade it became possible to resolve finer details of nuclear spin interactions in solids. I have felt that graduate students, researchers and others beginning to get involved with these techniques needed a book which trea...

Combined, solid-state molecular property and gamma spectrometers for CBRNE detection

Science.gov (United States)

Rogers, Ben; Grate, Jay; Pearson, Brett; Gallagher, Neal; Wise, Barry; Whitten, Ralph; Adams, Jesse

2013-05-01

Nevada Nanotech Systems, Inc. (Nevada Nano) has developed a multi-sensor solution to Chemical, Biological, Radiological, Nuclear and Explosives (CBRNE) detection that combines the Molecular Property Spectrometer™ (MPS™)—a micro-electro-mechanical chip-based technology capable of measuring a variety of thermodynamic and electrostatic molecular properties of sampled vapors and particles—and a compact, high-resolution, solid-state gamma spectrometer module for identifying radioactive materials, including isotopes used in dirty bombs and nuclear weapons. By conducting multiple measurements, the system can provide a more complete characterization of an unknown sample, leading to a more accurate identification. Positive identifications of threats are communicated using an integrated wireless module. Currently, system development is focused on detection of commercial, military and improvised explosives, radioactive materials, and chemical threats. The system can be configured for a variety of CBRNE applications, including handheld wands and swab-type threat detectors requiring short sample times, and ultra-high sensitivity detectors in which longer sampling times are used. Here we provide an overview of the system design and operation and present results from preliminary testing.

Hydrazone based molecular glasses for solid-state dye-sensitized solar cells

International Nuclear Information System (INIS)

Aich, R.; Tran-Van, F.; Goubard, F.; Beouch, L.; Michaleviciute, A.; Grazulevicius, J.V.; Ratier, B.; Chevrot, C.

2008-01-01

Biscarbazole and terthiophene based molecular glasses with hydrazone functional goups (named respectively 2CzMPH and 3TDPH) have been synthesized and the thermal, optical and electrochemical properties have been studied. Differential scanning calorimetry characterizations confirm the metastable amorphous properties of these molecules with glass transition temperatures at 80 deg. C for the 3TDPH and 93 deg. C for the 2CzMPH. Their electrochemical properties have been studied and showed the effect of the conjugated hydrazone groups on the electronic delocalization of the structures. The concept of solid state dye-sensitized solar cells using hydrazone based molecular glasses has been verified with the elaboration of a SnO 2 : F/nc-TiO 2 /Ru-dye/2CzMPH /Au devices. Under full sunlight (98 mW/cm 2 , air mass 1.5) the I-V characterization of the device give a short circuit photocurrents I sc = 0.42 mA/cm 2 , open circuit voltage V oc = 500 mV with a fill factor of 0.35

Hydrazone based molecular glasses for solid-state dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Aich, R. [Laboratoire de Physicochimie des Polymeres et des Interfaces (EA 2528), Universite de Cergy-Pontoise, 5 mail Gay Lussac, 95031 Cergy Pontoise (France); Ecole Electricite de Production et Methodes Industrielles, Cergy Pontoise (France); Tran-Van, F. [Laboratoire de Physicochimie des Polymeres et des Interfaces (EA 2528), Universite de Cergy-Pontoise, 5 mail Gay Lussac, 95031 Cergy Pontoise (France)], E-mail: francois.tran-van@u-cergy.fr; Goubard, F.; Beouch, L. [Laboratoire de Physicochimie des Polymeres et des Interfaces (EA 2528), Universite de Cergy-Pontoise, 5 mail Gay Lussac, 95031 Cergy Pontoise (France); Michaleviciute, A.; Grazulevicius, J.V. [Department of Organic Technology, Kaunas University of Technology, Radvilenu Plentas 19, Kaunas LT-50254 (Lithuania); Ratier, B. [X-LIM., departement MINACOM, UMR 6172, Faculte des Sciences, 123 av. Albert Thomas 87060 Limoges cedex France (France); Chevrot, C. [Laboratoire de Physicochimie des Polymeres et des Interfaces (EA 2528), Universite de Cergy-Pontoise, 5 mail Gay Lussac, 95031 Cergy Pontoise (France)

2008-08-30

Biscarbazole and terthiophene based molecular glasses with hydrazone functional goups (named respectively 2CzMPH and 3TDPH) have been synthesized and the thermal, optical and electrochemical properties have been studied. Differential scanning calorimetry characterizations confirm the metastable amorphous properties of these molecules with glass transition temperatures at 80 deg. C for the 3TDPH and 93 deg. C for the 2CzMPH. Their electrochemical properties have been studied and showed the effect of the conjugated hydrazone groups on the electronic delocalization of the structures. The concept of solid state dye-sensitized solar cells using hydrazone based molecular glasses has been verified with the elaboration of a SnO{sub 2}: F/nc-TiO{sub 2}/Ru-dye/2CzMPH /Au devices. Under full sunlight (98 mW/cm{sup 2}, air mass 1.5) the I-V characterization of the device give a short circuit photocurrents I{sub sc} = 0.42 mA/cm{sup 2}, open circuit voltage V{sub oc} = 500 mV with a fill factor of 0.35.

Spatial and energy distributions of the fragments resulting from the dissociation of swift molecular ions in solids

International Nuclear Information System (INIS)

Heredia-Avalos, Santiago; Garcia-Molina, Rafael; Abril, Isabel

2002-01-01

We have simulated the spatial evolution and energy loss of the fragments that result when swift molecular ions dissociate inside solid targets. In our calculations we have considered that these fragments undergo the following interactions: Coulomb repulsion (among like charged particles), stopping and wake forces (due to electronic excitations induced in the target), and nuclear scattering (with the target nuclei). We study the case of silicon targets irradiated with boron molecular or atomic ions; our results show that the main differences in the energy and spatial distributions of molecular fragments or atomic ions appear at shallow regions, and these tend to disappear at deeper depths

Characterization of the molecular distribution of drugs in glassy solid dispersions at the nano-meter scale, using differential scanning calorimetry and gravimetric water vapour sorption techniques.

Science.gov (United States)

van Drooge, D J; Hinrichs, W L J; Visser, M R; Frijlink, H W

2006-03-09

The molecular distribution in fully amorphous solid dispersions consisting of poly(vinylpyrrolidone) (PVP)-diazepam and inulin-diazepam was studied. One glass transition temperature (T(g)), as determined by temperature modulated differential scanning calorimetry (TMDSC), was observed in PVP-diazepam solid dispersions prepared by fusion for all drug loads tested (10-80 wt.%). The T(g) of these solid dispersions gradually changed with composition and decreased from 177 degrees C for pure PVP to 46 degrees C for diazepam. These observations indicate that diazepam was dispersed in PVP on a molecular level. However, in PVP-diazepam solid dispersions prepared by freeze drying, two T(g)'s were observed for drug loads above 35 wt.% indicating phase separation. One T(g) indicated the presence of amorphous diazepam clusters, the other T(g) was attributed to a PVP-rich phase in which diazepam was dispersed on a molecular level. With both the value of the latter T(g) and the DeltaC(p) of the diazepam glass transition the concentrations of molecular dispersed diazepam could be calculated (27-35 wt.%). Both methods gave similar results. Water vapour sorption (DVS) experiments revealed that the PVP-matrix was hydrophobised by the incorporated diazepam. TMDSC and DVS results were used to estimate the size of diazepam clusters in freeze dried PVP-diazepam solid dispersions, which appeared to be in the nano-meter range. The inulin-diazepam solid dispersions prepared by spray freeze drying showed one T(g) for drug loads up to 35 wt.% indicating homogeneous distribution on a molecular level. However, this T(g) was independent of the drug load, which is unexpected because diazepam has a lower T(g) than inulin (46 and 155 degrees C, respectively). For higher drug loads, a T(g) of diazepam as well as a T(g) of the inulin-rich phase was observed, indicating the formation of amorphous diazepam clusters. From the DeltaC(p) of the diazepam glass transition the amount of molecularly dispersed

Crosslinked hydrogels?a promising class of insoluble solid molecular dispersion carriers for enhancing the delivery of poorly soluble drugs

OpenAIRE

Sun, Dajun D.; Lee, Ping I.

2014-01-01

Water-insoluble materials containing amorphous solid dispersions (ASD) are an emerging category of drug carriers which can effectively improve dissolution kinetics and kinetic solubility of poorly soluble drugs. ASDs based on water-insoluble crosslinked hydrogels have unique features in contrast to those based on conventional water-soluble and water-insoluble carriers. For example, solid molecular dispersions of poorly soluble drugs in poly(2-hydroxyethyl methacrylate) (PHEMA) can maintain a ...

Solvent vapor annealing of an insoluble molecular semiconductor

KAUST Repository

Amassian, Aram

2010-01-01

Solvent vapor annealing has been proposed as a low-cost, highly versatile, and room-temperature alternative to thermal annealing of organic semiconductors and devices. In this article, we investigate the solvent vapor annealing process of a model insoluble molecular semiconductor thin film - pentacene on SiO 2 exposed to acetone vapor - using a combination of optical reflectance and two-dimensional grazing incidence X-ray diffraction measurements performed in situ, during processing. These measurements provide valuable and new insight into the solvent vapor annealing process; they demonstrate that solvent molecules interact mainly with the surface of the film to induce a solid-solid transition without noticeable swelling, dissolving or melting of the molecular material. © 2010 The Royal Society of Chemistry.

Ab initio molecular crystal structures, spectra, and phase diagrams.

Science.gov (United States)

Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

2014-09-16

Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling

Solid-Phase Synthesis of Molecularly Imprinted Polymer Nanoparticles with a Reusable Template - "Plastic Antibodies".

Science.gov (United States)

Poma, Alessandro; Guerreiro, Antonio; Whitcombe, Michael J; Piletska, Elena V; Turner, Anthony P F; Piletsky, Sergey A

2013-06-13

Molecularly Imprinted Polymers (MIPs) are generic alternatives to antibodies in sensors, diagnostics and separations. To displace biomolecules without radical changes in infrastructure in device manufacture, MIPs should share their characteristics (solubility, size, specificity and affinity, localized binding domain) whilst maintaining the advantages of MIPs (low-cost, short development time and high stability) hence the interest in MIP nanoparticles. Herein we report a reusable solid-phase template approach (fully compatible with automation) for the synthesis of MIP nanoparticles and their precise manufacture using a prototype automated UV photochemical reactor. Batches of nanoparticles (30-400 nm) with narrow size distributions imprinted with: melamine (d = 60 nm, K d = 6.3 × 10 -8 m), vancomycin (d = 250 nm, K d = 3.4 × 10 -9 m), a peptide (d = 350 nm, K d = 4.8 × 10 -8 m) and proteins have been produced. Our instrument uses a column packed with glass beads, bearing the template. Process parameters are under computer control, requiring minimal manual intervention. For the first time we demonstrate the reliable re-use of molecular templates in the synthesis of MIPs (≥ 30 batches of nanoMIPs without loss of performance). NanoMIPs are produced template-free and the solid-phase acts both as template and affinity separation medium.

Crystal structures of seven molecular salts derived from benzylamine and organic acidic components

Science.gov (United States)

Wen, Xianhong; Jin, Xiunan; Lv, Chengcai; Jin, Shouwen; Zheng, Xiuqing; Liu, Bin; Wang, Daqi; Guo, Ming; Xu, Weiqiang

2017-07-01

Cocrystallization of the commonly available organic amine, benzylamine, with a series of organic acids gave a total of seven molecular salts with the compositions: (benzylamine): (p-toluenesulfonic acid) (1) [(HL)+ · (tsa-)], (benzylamine): (o-nitrobenzoic acid) (2) [(HL+) · (onba)-], (benzylamine): (3,4-methylenedioxybenzoic acid) (3) [(HL+) · (mdba-)], (benzylamine): (mandelic acid) (4) [(HL+) · (mda-)], (benzylamine): (5-bromosalicylic acid)2(5) [(HL+) · (bsac-) · (Hbsac)], (benzylamine): (m-phthalic acid) (6) [(HL+) · (Hmpta-)], and (benzylamine)2: (trimesic acid) (7) [(HL+)2 · (Htma2-)]. The seven salts have been characterised by X-ray diffraction technique, IR, and elemental analysis, and the melting points of all the salts were also reported. And their structural and supramolecular aspects are fully analyzed. The result reveals that among the seven investigated crystals the NH2 groups in the benzylamine moieties are protonated when the organic acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted Nsbnd H⋯O hydrogen bond formation between the ammonium and the deprotonated acidic groups. Except the Nsbnd H⋯O hydrogen bond, the Osbnd H⋯O hydrogen bonds (charge assisted or neutral) were also found at the salts 4-7. Further analysis of the crystal packing of the salts indicated that a different family of additional CHsbnd O/CH2sbnd O, CHsbnd π/CH2sbnd π, Osbnd O, and Osbnd Cπ associations contribute to the stabilization and expansion of the total high-dimensional (2D-3D) framework structures. For the coexistence of the various weak nonbonding interactions these structures adopted homo or hetero supramolecular synthons or both. Some classical supramolecular synthons, such as R42(8), R43(10) and R44(12), usually observed in organic solids of organic acids with amine, were again shown to be involved in constructing most of these hydrogen bonding networks.

Room-temperature solid phase ionic liquid (RTSPIL) coated Ω-transaminases: Development and application in organic solvents

DEFF Research Database (Denmark)

Grabner, B.; Nazario, M. A.; Gundersen, M. T.

2018-01-01

ω-Transaminases ATA-40, ATA-47 and ATA-82P were coated with room-temperature solid phase ionic liquids (RTSPILs) by means of three methods, melt coating, precipitation coating, and co‐lyophilization, and showed increased stability in all of the five tested organic solvents. Co‐lyophilization and ......ω-Transaminases ATA-40, ATA-47 and ATA-82P were coated with room-temperature solid phase ionic liquids (RTSPILs) by means of three methods, melt coating, precipitation coating, and co‐lyophilization, and showed increased stability in all of the five tested organic solvents. Co...

Experimental and computational studies on molecularly imprinted solid-phase extraction for gonyautoxins 2,3 from dinoflagellate Alexandrium minutum.

Science.gov (United States)

Lian, Ziru; Li, Hai-Bei; Wang, Jiangtao

2016-08-01

An innovative and effective extraction procedure based on molecularly imprinted solid-phase extraction (MISPE) was developed for the isolation of gonyautoxins 2,3 (GTX2,3) from Alexandrium minutum sample. Molecularly imprinted polymer microspheres were prepared by suspension polymerization and and were employed as sorbents for the solid-phase extraction of GTX2,3. An off-line MISPE protocol was optimized. Subsequently, the extract samples from A. minutum were analyzed. The results showed that the interference matrices in the extract were obviously cleaned up by MISPE procedures. This outcome enabled the direct extraction of GTX2,3 in A. minutum samples with extraction efficiency as high as 83 %, rather significantly, without any need for a cleanup step prior to the extraction. Furthermore, computational approach also provided direct evidences of the high selective isolation of GTX2,3 from the microalgal extracts.

Perceived Barriers to and Facilitators of Physical Activity in Recipients of Solid Organ Transplantation, a Qualitative Study.

Directory of Open Access Journals (Sweden)

Edwin J van Adrichem

Full Text Available Sufficient physical activity is important for solid organ transplant recipients (heart, lung, liver, kidney. However, recipients do not meet the recommended amount or required type of physical activity. The perceived barriers to and facilitators of physical activity in this population are largely unknown.Semi-structured in depth interviews were conducted with solid organ transplant recipients in order to explore experienced barriers and facilitators. Qualitative methodology with thematic line-by-line analysis was used for analysis, and derived themes were classified into personal and environmental factors.The most important indicated barriers were physical limitations, insufficient energy level, fear, and comorbidities. The most frequently mentioned facilitators included motivation, coping, consequences of (inactivity, routine/habit, goals/goal priority, and responsibility for the transplanted organ. Neutral factors acting as a barrier or facilitator were self-efficacy and expertise of personnel. A comparison of barriers and facilitators between transplant recipient groups yielded no overt differences.Several personal and environmental factors were indicated that should be considered in intervention development to increase physical activity behavior in solid organ transplant recipients.

Organics and Suspended Solids Removal from Hospital

Directory of Open Access Journals (Sweden)

Fakhri Y. Hmood

2013-05-01

Full Text Available The Sequencing Batch Reactor (SBR method is used for treating samples of waste water taken from hospitals in Mosul. Many run periods are used (6-24 hours for             6 months. It is found that the organics and suspended solids removal increase with increasing the period of run, it is in the range ( 96-82 % and ( 100-95 % respectively, while the pH values are nearly neutral (7.05 to 7.5.     BOD5 and SS concentrations of the effluent are within the limits of Iraqi standards,  40:30 mg/l respectively. Hence, SBR method could be used for treating hospitals, small factories and some  residential sectors waste waters.  

Unraveling the mechanism of molecular doping in organic semiconductors.

Science.gov (United States)

Mityashin, Alexander; Olivier, Yoann; Van Regemorter, Tanguy; Rolin, Cedric; Verlaak, Stijn; Martinelli, Nicolas G; Beljonne, David; Cornil, Jérôme; Genoe, Jan; Heremans, Paul

2012-03-22

The mechanism by which molecular dopants donate free charge carriers to the host organic semiconductor is investigated and is found to be quite different from the one in inorganic semiconductors. In organics, a strong correlation between the doping concentration and its charge donation efficiency is demonstrated. Moreover, there is a threshold doping level below which doping simply has no electrical effect. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multi-scale calculation of the electric properties of organic-based devices from the molecular structure

KAUST Repository

Li, Haoyuan; Qiu, Yong; Duan, Lian

2016-01-01

A method is proposed to calculate the electric properties of organic-based devices from the molecular structure. The charge transfer rate is obtained using non-adiabatic molecular dynamics. The organic film in the device is modeled using

Fabrication and characterization of a solid-state nanopore with self-aligned carbon nanoelectrodes for molecular detection

International Nuclear Information System (INIS)

Spinney, Patrick S; Collins, Scott D; Smith, Rosemary L; Howitt, David G

2012-01-01

Stochastic molecular sensors based on resistive pulse nanopore modalities are envisioned as facile DNA sequencers. However, recent advances in nanotechnology fabrication have highlighted promising alternative detection mechanisms with higher sensitivity and potential single-base resolution. In this paper we present the novel self-aligned fabrication of a solid-state nanopore device with integrated transverse graphene-like carbon nanoelectrodes for polyelectrolyte molecular detection. The electrochemical transduction mechanism is characterized and found to result primarily from thermionic emission between the two transverse electrodes. Response of the nanopore to Lambda dsDNA and short (16-mer) ssDNA is demonstrated and distinguished. (paper)

Consensus report on therapeutic drug monitoring of mycophenolic acid in solid organ transplantation

NARCIS (Netherlands)

D. Kuypers (Dirk); Y. le Meur (Yann); M. Cantarovich (Marcelo); M.J. Tredger (Michael); S.E. Tett (Susan); D. Cattaneo (Dario); B. Tönshoff (Burkhard); D.W. Holt (David); J. Chapman (Jeremy); T. van Gelder (Teun)

2010-01-01

textabstractWith the increasing use of mycophenolic acid (MPA) in solid organ transplantation, the need for more accurate drug dosing has become evident. Personalized immunosuppressive therapy requires better strategies for avoidance of drug-related toxicity while maintaining efficacy. Few studies

Steric effects in release of amides from linkers in solid-phase synthesis. Molecular mechanics modeling of key step in peptide and combinatorial chemistry

DEFF Research Database (Denmark)

Norrby, Per-Ola; Jensen, Knud Jørgen

2006-01-01

Acidolytic release of an amide from a solid support by C-N bond cleavage is all ubiquitous and crucial step in many solid-phase syntheses. We have used molecular modeling of a pseudo-equilibrium to explore substituent and steric effects in the release of peptides. The high acid-lability of the ba......Acidolytic release of an amide from a solid support by C-N bond cleavage is all ubiquitous and crucial step in many solid-phase syntheses. We have used molecular modeling of a pseudo-equilibrium to explore substituent and steric effects in the release of peptides. The high acid......-lability of the backbone amide linkage (BAL), which releases sec. amides, compared to C-terminal amide anchoring, which releases primary amides, was rationalized by steric relief upon cleavage. Thus, the relative stability of the carbenium ion formed from the linker in the acidolytic release is an insufficient measure...

Molecular evolution, intracellular organization, and the quinary structure of proteins.

OpenAIRE

McConkey, E H

1982-01-01

High-resolution two-dimensional polyacrylamide gel electrophoresis shows that at least half of 370 denatured polypeptides from hamster cells and human cells are indistinguishable in terms of isoelectric points and molecular weights. Molecular evolution may have been more conservative for this set of proteins than sequence studies on soluble proteins have implied. This may be a consequence of complexities of intracellular organization and the numerous macromolecular interactions in which most ...

Molecular rotations and diffusion in solids, in particular hydrogen in metals

International Nuclear Information System (INIS)

Springer, T.

1977-01-01

The chapter deals mainly with problems related to physical chemistry. The author treats diffusion in solids, in particular of hydrogen in metals, and studies of molecular rotations, in particular studies of tunneling transitions which is a relatively new and rapidly developing field of high resolution neutron spectroscopy. Typical neutron spectra to be discussed appear in energy ranges of a few 10 -6 to a few 10 -3 eV, or 10 -5 to 10 -2 cm -1 . The discussion is restricted to scattering from the protons which is predominantly incoherent. This means that only the motions, or excitations, of individual protons or protonic groups are discussed, ignoring collective excitations and interference. (HPOE) [de

Investigation of a metal-organic interface. Realization and understanding of a molecular switch

Energy Technology Data Exchange (ETDEWEB)

Neucheva, Olga [Forschungszentrum Juelich (DE). Institute of Bio- and Nanosystems (IBN), Functional Nanostructures at Surfaces (IBN-3)

2010-07-01

The field of molecular organic electronics is an emerging and very dynamic area. The continued trend to miniaturisation, combined with increasing complexity and cost of production in conventional semiconductor electronics, forces companies to turn their attention to alternatives that promise the next levels of scale at significantly lower cost. After consumer electronic devices based on organic transistors, such as TVs and book readers, have already been presented, molecular electronics is expected to offer the next breakthrough in feature size. Unfortunately, most of the organic/metal interfaces contain intrinsic defects that break the homogeneity of the interface properties. In this thesis, the electronic and structural properties of such defects were examined in order to understand the influence of the inhomogeneities on the quality of the interface layer. However, the main focus of this work was the investigation of the local properties of a single molecule. Taking advantage of the Scanning Tunnelling Microscope's (STM's) ability to act as a local probe, a single molecular switch was realized and studied. Moreover, in close collaboration with theory groups, the underlying mechanism driving the switching process was identified and described. Besides the investigation of the switching process, the ability of the STM to build nanostructures of different shapes from large organic molecules was shown. Knowing the parameters for realization and control of the switching process and for building the molecular corrals, the results of this investigation enable the reconstruction of the studied molecular ensemble and its deployment in electric molecular circuits, constituting a next step towards further miniaturization of electronic devices. (orig.)

Batch Fermentative Biohydrogen Production Process Using Immobilized Anaerobic Sludge from Organic Solid Waste

Directory of Open Access Journals (Sweden)

Patrick T. Sekoai

2016-12-01

Full Text Available This study examined the potential of organic solid waste for biohydrogen production using immobilized anaerobic sludge. Biohydrogen was produced under batch mode at process conditions of 7.9, 30.3 °C and 90 h for pH, temperature and fermentation time, respectively. A maximum biohydrogen fraction of 48.67%, which corresponded to a biohydrogen yield of 215.39 mL H2/g Total Volatile Solids (TVS, was achieved. Therefore, the utilization of immobilized cells could pave the way for a large-scale biohydrogen production process.

Partitioning of organic matter and heavy metals in a sandy soil: Effects of extracting solution, solid to liquid ratio and pH

NARCIS (Netherlands)

Fest, P.M.J.; Temminghoff, E.J.M.; Comans, R.N.J.; Riemsdijk, van W.H.

2008-01-01

In sandy soils the behavior of heavy metals is largely controlled by soil organic matter (solid and dissolved organic matter; SOC and DOC). Therefore, knowledge of the partitioning of organic matter between the solid phase and soil solution is essential for adequate predictions of the total

Electrochemical Control of Peptide Self-Organization on Atomically Flat Solid Surfaces: A Case Study with Graphite.

Science.gov (United States)

Seki, Takakazu; So, Christopher R; Page, Tamon R; Starkebaum, David; Hayamizu, Yuhei; Sarikaya, Mehmet

2018-02-06

The nanoscale self-organization of biomolecules, such as proteins and peptides, on solid surfaces under controlled conditions is an important issue in establishing functional bio/solid soft interfaces for bioassays, biosensors, and biofuel cells. Electrostatic interaction between proteins and surfaces is one of the most essential parameters in the adsorption and self-assembly of proteins on solid surfaces. Although the adsorption of proteins has been studied with respect to the electrochemical surface potential, the self-assembly of proteins or peptides forming well-organized nanostructures templated by lattice structure of the solid surfaces has not been studied in the relation to the surface potential. In this work, we utilize graphite-binding peptides (GrBPs) selected by the phage display method to investigate the relationship between the electrochemical potential of the highly ordered pyrolytic graphite (HOPG) and peptide self-organization forming long-range-ordered structures. Under modulated electrical bias, graphite-binding peptides form various ordered structures, such as well-ordered nanowires, dendritic structures, wavy wires, amorphous (disordered) structures, and islands. A systematic investigation of the correlation between peptide sequence and self-organizational characteristics reveals that the presence of the bias-sensitive amino acid modules in the peptide sequence has a significant effect on not only surface coverage but also on the morphological features of self-assembled structures. Our results show a new method to control peptide self-assembly by means of applied electrochemical bias as well as peptide design-rules for the construction of functional soft bio/solid interfaces that could be integrated in a wide range of practical implementations.

Self-organized patterns of macroscopic quantum tunneling in molecular magnets.

Science.gov (United States)

Garanin, D A; Chudnovsky, E M

2009-03-06

We study low temperature resonant spin tunneling in molecular magnets induced by a field sweep with account of dipole-dipole interactions. Numerical simulations uncovered formation of self-organized patterns of the magnetization and of the ensuing dipolar field that provide resonant conditions inside a finite volume of the crystal. This effect is robust with respect to disorder and should be relevant to the dynamics of the magnetization steps observed in molecular magnets.

Differential Effects of Low-Molecular-Weight Organic Acids on the Mobilization of Soil-Borne Arsenic and Trace Metals.

Science.gov (United States)

Nworie, Obinna Elijah; Qin, Junhao; Lin, Chuxia

2017-08-21

A batch experiment was conducted to examine the effects of six low-molecular-weight organic acids on the mobilization of arsenic and trace metals from a range of contaminated soils. The results showed that the organic acids behaved differently when reacting with soil-borne As and trace metals. Oxalic acid and acetic acid had the strongest and weakest capacity to mobilize the investigated elements, respectively. The solubilisation of iron oxides by the organic acids appears to play a critical role in mobilizing other trace metals and As. Apart from acidification and complexation, reductive dissolution played a dominant role in the dissolution of iron oxides in the presence of oxalic acid, while acidification tended to be more important for dissolving iron oxides in the presence of other organic acids. The unique capacity of oxalic acid to solubilize iron oxides tended to affect the mobilization of other elements in different ways. For Cu, Mn, and Zn, acidification-driven mobilization was likely to be dominant while complexation might play a major role in Pb mobilization. The formation of soluble Fe and Pb oxalate complexes could effectively prevent arsenate or arsenite from combining with these metals to form solid phases of Fe or Pb arsenate or arsenite.

Antibody-mediated rejection across solid organ transplants: manifestations, mechanisms, and therapies.

Science.gov (United States)

Valenzuela, Nicole M; Reed, Elaine F

2017-06-30

Solid organ transplantation is a curative therapy for hundreds of thousands of patients with end-stage organ failure. However, long-term outcomes have not improved, and nearly half of transplant recipients will lose their allografts by 10 years after transplant. One of the major challenges facing clinical transplantation is antibody-mediated rejection (AMR) caused by anti-donor HLA antibodies. AMR is highly associated with graft loss, but unfortunately there are few efficacious therapies to prevent and reverse AMR. This Review describes the clinical and histological manifestations of AMR, and discusses the immunopathological mechanisms contributing to antibody-mediated allograft injury as well as current and emerging therapies.

The academic challenge of teaching psychomotor skills for hemostasis of solid organ injury.

Science.gov (United States)

Lucas, Charles E; Ledgerwood, Anna M

2009-03-01

This study highlights the inherent challenges of achieving psychomotor skills in an era of nonoperative therapy for solid organ injuries. Technical procedures on the liver, the most frequent intra-abdominal solid organ injured, were assessed in five decades. Guided by prospective assessment and registry data, all patients with liver injury seen during 24 months in five consecutive decades were reviewed. Initially (1960s), all injuries were explored; currently (2000s), most injuries are observed. The number of patients was 235 (1960s), 228 (1970s), 79 (1980s), 116 (1990s), and 64 (2000s). The greater number in the 1990s reflects the diagnosis of minor, clinically insignificant, blunt injuries after abdominal CAT scan became available. Each injury was categorized by cause, severity (Abbreviated Injury Scale), associated shock, and primary therapy (observe [OBS], operation alone [OR], hepatorrhaphy [SUT], tractotomy [TRACT] with intraparenchymal hemostasis, hepatic dearterialization [HAL], and resection [RESECT]). Packing, used in each decade, was placed in one of the above primary treatment groups. The primary techniques for hemostasis are shown in the text table.Shock and Abbreviated Injury Scale correlated with mortality averaged 16%; 40 of 116 deaths (34%) exsanguinated from hepatic injury. During training, a resident performed an average of 12.0, 12.0, 2.4, 4.0, and 1.3 procedures for hemostasis. Reduced incidence and decreased therapeutic laparotomies for liver injury have created a training vacuum for future trauma surgeons. Surgical residents will need to supplement their clinical experience with solid organ hemostasis by practice on appropriate animal models of injury and cadaver dissections.

In situ analytical pyrolysis of coal macerals and solid bitumens by laser micropyrolysis GC-MS

Energy Technology Data Exchange (ETDEWEB)

Greenwood, P.F.; George, S.C.; Pickel, W. [CSIRO Petroleum, PO Box 136, NSW 1670 N. Ryde (Australia); Zhu, Y. [Petroleum Geochemistry Research Center, Jianghan Petroleum University, Jingzhou, 434102 Hubei (China); Zhong, N. [Applied Geochemistry Laboratory, University of Petroleum, Changping, 102200 Beijing (China)

2001-04-01

Specific macerals in coals and distinct solid organic bitumens within limestones from northern China were separately analysed in situ by laser micropyrolysis gas chromatography-mass spectrometry. The major pyrolysates from the resinite and cutinite macerals included aromatic hydrocarbons such as alkylnaphthalenes, alkylbenzenes, alkyltetralins (in the resinite) and alkylphenols (in the cutinite), and aliphatic hydrocarbons such as n-alk-1-enes, n-alkanes, pristane and phytane. The same classes of hydrocarbons were also detected in co-occurring vitrinites, including very similar relative distributions of alkylnaphthalenes in the case of the resin-rich coal. Several observed quantitative differences are consistent with previous molecular data from maceral concentrates. The qualitative similarity of the maceral data suggest (1) extensive assimilation of free hydrocarbons by all macerals within the coals; or (2) inefficient targeting of the macerals by the laser, although microscopic observation showed that the laser craters were generally constrained within surface boundaries of the maceral. The organic composition of a solid bitumen within a Carboniferous limestone was characterised by a distinctive distribution of C{sub 0}-C{sub 4} alkyldibenzofurans, as well as alkylbenzenes, alkylnaphthalenes and a low molecular weight distribution of n-alk-1-enes and n-alkanes. These data suggest the solid bitumen comprises a strongly aromatic matrix with terrestrially-derived oxygen functionality and alkyl linkages. The same aromatic and aliphatic hydrocarbon products were also detected in the morphologically homogenous carbonates hosting the solid bitumens, indicating the presence of sub-microscopic organic moieties throughout the limestone.

Pediatric solid organ transplantation and osteoporosis: a descriptive study on bone histomorphometric findings.

Science.gov (United States)

Tamminen, Inari S; Valta, Helena; Jalanko, Hannu; Salminen, Sari; Mäyränpää, Mervi K; Isaksson, Hanna; Kröger, Heikki; Mäkitie, Outi

2014-08-01

Organ transplantation may lead to secondary osteoporosis in children. This study characterized bone histomorphometric findings in pediatric solid organ transplant recipients who were assessed for suspected secondary osteoporosis. Iliac crest biopsies were obtained from 19 children (7.6-18.8 years, 11 male) who had undergone kidney (n = 6), liver (n = 9), or heart (n = 4) transplantation a median 4.6 years (range 0.6-16.3 years) earlier. All patients had received oral glucocorticoids at the time of the biopsy. Of the 19 patients, 21 % had sustained peripheral fractures and 58 % vertebral compression fractures. Nine children (47 %) had a lumbar spine BMD Z-score below -2.0. Histomorphometric analyses showed low trabecular bone volume (bone turnover at biopsy, and low turnover was found in 6 children (32 %), 1 of whom had adynamic bone disease. There was a great heterogeneity in the histological findings in different transplant groups, and the results were unpredictable using non-invasive methods. The observed changes in bone quality (i.e. abnormal turnover rate, thin trabeculae) rather than the actual loss of trabecular bone, might explain the increased fracture risk in pediatric solid organ transplant recipients.

Co-crystal formation between two organic solids on the surface of Titan

Science.gov (United States)

Cable, M. L.; Vu, T. H.; Maynard-Casely, H. E.; Hodyss, R. P.

2017-12-01

Laboratory experiments of Titan molecular materials, informed by modeling, can help us to understand the complex and dynamic surface processes occurring on this moon at cryogenic temperatures. We previously demonstrated that two common organic materials on Titan, ethane and benzene, form a unique and stable co-crystalline structure at Titan surface temperatures. We have now characterized a second co-crystal that is stable on Titan, this time between two solids: acetylene and ammonia. The co-crystal forms within minutes at Titan surface temperature, as evidenced by new Raman spectral features in the lattice vibration and C-H bending regions. In addition, a red shift of the C-H stretching mode suggests that the acetylene-ammonia co-crystal is stabilized by a network of C-H···N interactions. Thermal stability studies indicate that this co-crystal remains intact to >110 K, and experiments with liquid methane and ethane reveal the co-crystal to be resistant to fluvial or pluvial exposure. Non-covalently bound structures such as these co-crystals point to far more complex surface interactions than previously believed on Titan. New physical and mechanical properties (deformation, plasticity, density, etc.), differences in storage of key species (i.e., ethane versus methane), variations in surface transport and new chemical gradients can all result in diverse surface features and chemistries of astrobiological interest.

Greenhouse Gas Emissions from Solid and Liquid Organic Fertilizers Applied to Lettuce.

Science.gov (United States)

Toonsiri, Phasita; Del Grosso, Stephen J; Sukor, Arina; Davis, Jessica G

2016-11-01

Improper application of nitrogen (N) fertilizer and environmental factors can cause the loss of nitrous oxide (NO) to the environment. Different types of fertilizers with different C/N ratios may have different effects on the environment. The focus of this study was to evaluate the effects of environmental factors and four organic fertilizers (feather meal, blood meal, fish emulsion, and cyano-fertilizer) applied at different rates (0, 28, 56, and 112 kg N ha) on NO emissions and to track CO emissions from a lettuce field ( L.). The study was conducted in 2013 and 2014 and compared preplant-applied solid fertilizers (feather meal and blood meal) and multiple applications of liquid fertilizers (fish emulsion and cyano-fertilizer). Three days a week, NO and CO emissions were measured twice per day in 2013 and once per day in 2014 using a closed-static chamber, and gas samples were analyzed by gas chromatography. Preplant-applied solid fertilizers significantly increased cumulative NO emissions as compared with control, but multiple applications of liquid fertilizers did not. Emission factors for NO ranged from 0 to 0.1% for multiple applications of liquid fertilizers and 0.6 to 11% for preplant-applied solid fertilizers, which could be overestimated due to chamber placement over fertilizer bands. In 2014, solid fertilizers with higher C/N ratios (3.3-3.5) resulted in higher CO emissions than liquid fertilizers (C/N ratio, 0.9-1.5). Therefore, organic farmers should consider the use of multiple applications of liquid fertilizers as a means to reduce soil greenhouse gas emissions while maintaining high yields. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Effect of pH and VFA on hydrolysis of organic solid waste

NARCIS (Netherlands)

Veeken, A.H.M.; Kalyuzhnyi, S.; Scharff, H.; Hamelers, H.V.M.

2000-01-01

The anaerobic hydrolysis rate of organic solid waste was studied at fixed volatile fatty acid (VFA) concentrations ranging from 3 to 30 g COD/L and fixed pH values between 5 and 7. For separate control of both VFA and pH, a special completely mixed reactor was designed. In this way, it was possible

Effect of microwaves on solubilization of organic fraction of municipal solid waste

Energy Technology Data Exchange (ETDEWEB)

Shahriari, H.; Warith, M.; Kennedy, K.J. [Ottawa Univ., Ottawa, ON (Canada). Dept. of Civil Engineering

2009-07-01

Landfilling is the most common method for disposing of municipal solid waste (MSW) in North America. MSW consists of nonbiodegradable fractions as well as biodegradable fractions known as the organic fraction of municipal solid waste (OFMSW). Because of its high moisture content, OFMSW produces large amounts of leachate in landfills. If not treated properly, leachates can pollute groundwater and negatively affect health and the environment. This paper reported on a study that was conducted to determine the effects of microwave (MW) irradiation on the solubilization of organic fraction of municipal solid waste (OFMSW) at different temperatures, MW ramp times, and supplemental water addition (SWA). The objective was to enhance solubilization before anaerobic digestion (AD). MW pretreatment resulted in higher soluble chemical oxygen demand (sCOD), proteins and sugars in the supernatant phase. The highest increase in sCOD was achieved at 175 degrees C. For the same condition, the free liquid volume from bound water released from OFMSW into the supernatant was about 1.39 times higher than the control. The increase in potentially bio-available sCOD increased significantly to more than 200 per cent after microwaving at high temperature. It was concluded that microwaving of OFMSW at high temperature with SWA provides the best conditions for waste solubilisation in preparation for anaerobic digestion. The actual effect of MW pre-treatment on the anaerobic digestion process has yet to be determined. 49 refs., 5 tabs., 3 figs.

Structural diversity of solid dispersions of acetylsalicylic acid as seen by solid-state NMR.

Science.gov (United States)

Policianova, Olivia; Brus, Jiri; Hruby, Martin; Urbanova, Martina; Zhigunov, Alexander; Kredatusova, Jana; Kobera, Libor

2014-02-03

Solid dispersions of active pharmaceutical ingredients are of increasing interest due to their versatile use. In the present study polyvinylpyrrolidone (PVP), poly[N-(2-hydroxypropyl)-metacrylamide] (pHPMA), poly(2-ethyl-2-oxazoline) (PEOx), and polyethylene glycol (PEG), each in three Mw, were used to demonstrate structural diversity of solid dispersions. Acetylsalicylic acid (ASA) was used as a model drug. Four distinct types of the solid dispersions of ASA were created using a freeze-drying method: (i) crystalline solid dispersions containing nanocrystalline ASA in a crystalline PEG matrix; (ii) amorphous glass suspensions with large ASA crystallites embedded in amorphous pHPMA; (iii) solid solutions with molecularly dispersed ASA in rigid amorphous PVP; and (iv) nanoheterogeneous solid solutions/suspensions containing nanosized ASA clusters dispersed in a semiflexible matrix of PEOx. The obtained structural data confirmed that the type of solid dispersion can be primarily controlled by the chemical constitutions of the applied polymers, while the molecular weight of the polymers had no detectable impact. The molecular structure of the prepared dispersions was characterized using solid-state NMR, wide-angle X-ray scattering (WAXS), and differential scanning calorimetry (DSC). By applying various (1)H-(13)C and (1)H-(1)H correlation experiments combined with T1((1)H) and T1ρ((1)H) relaxation data, the extent of the molecular mixing was determined over a wide range of distances, from intimate intermolecular contacts (0.1-0.5 nm) up to the phase-separated nanodomains reaching ca. 500 nm. Hydrogen-bond interactions between ASA and polymers were probed by the analysis of (13)C and (15)N CP/MAS NMR spectra combined with the measurements of (1)H-(15)N dipolar profiles. Overall potentialities and limitations of individual experimental techniques were thoroughly evaluated.

Municipal solid waste options : integrating organics management and residual disposal treatment : executive summary

Energy Technology Data Exchange (ETDEWEB)

Cant, M. (comp.) [Totten Sims Hubicki Associates Ltd., Calgary, AB (Canada); Van der Werf, P. [2cg Inc., Edmonton, AB (Canada); Kelleher, M. [Kelleher Environmental, Toronto, ON (Canada); Merriman, D. [MacViro Consultants, Markham, ON (Canada); Fitcher, K. [Gartner Lee Ltd., Toronto, ON (Canada); MacDonald, N. [CH2M Hill Engineering Ltd., Calgary, AB (Canada)

2006-04-15

The Municipal Solid Waste (MSW) Options Report explored different MSW management options for 3 community sizes: 20,000, 80,000 and 200,0000 people. It was released at a time when many communities were developing waste management plans to cost-effectively reduce environmental impacts and conserve landfill capacity. The purpose of this report was to provide a greater understanding on the environmental, social, economic, energy recovery/utilization and greenhouse gas (GHG) considerations of MSW management. The report also demonstrated the interrelationships between the management of organics and residuals. It was based on information from existing waste diversion and organics management options and emerging residual treatment technology options. The following organics management and residual treatment disposal options were evaluated: composting; anaerobic digestion; sanitary landfills; bioreactor landfills; and thermal treatment. Composting was examined with reference to both source separated organics (SSO) and mixed waste composting. SSO refers to the separation of materials suitable for composting solid waste from households, while mixed waste composting refers to the manual or mechanical removal of recyclable material from the waste, including compost. The composting process was reviewed along with available technologies such as non-reactor windrow; aerated static pile; reactor enclosed channel; and, container tunnel. An evaluation of SSO and mixed waste composting was then presented in terms of environmental, social, financial and GHG impacts. refs., tabs., figs.

Tracing of variabilities within a geological barrier by molecular organic geochemistry

International Nuclear Information System (INIS)

Hautevelle, Yann; Michels, Raymond; Malartre, Fabrice; Elie, Marcel; Trouiller, Alain

2007-01-01

The Callovo-Oxfordian claystones located at 500 m depth at Bure (Meuse, France) are currently being investigated by Andra (the French National Radioactive Waste Management Agency) for testing the feasibility of long-term and deep geological nuclear waste disposal. In order to evaluate its potential as a geological barrier, it is very important to study, assess and describe its physico-chemical variability. The molecular biomarker composition of 150 samples of these claystones and their surrounding limestones carry diverse information on the sources of the sedimentary organic matter, the chemistry of the depositional environment, the preservation and diagenesis conditions. It also allows assessing the degree of lateral and vertical variability of the organic matter within these sedimentary series. The abundance of unsaturated biomarkers, the distribution of steroids and hopanoids and CPI values >2 prove the thermal immaturity of the organic matter. The co-occurrence of plankton, bacteria and land plant biomarkers indicate that the organic matter is a mixture of marine and continental contributions. The data also reveal that the organic matter was deposited under oxic and open-sea conditions except for a brief event of photic zone anoxia at the beginning of the Middle Callovian. In the claystones, the geosynthesis of diasterenes is favored to the detriment of the formation of steranes, especially in smectite-rich levels, and the organic matter is rapidly isolated from oxidizing then reducing conditions after the deposition due to the protective effect of clays. On the scale investigated, the claystones are characterized by a unique molecular facies and are thus homogenous from their organic content point of view. Yet, detailed investigation of specific molecular families indicates changes related to major claystone-limestone transitions. The homogeneity of these claystones can be explained by the paleogeographic position of their depositional setting and the plane

Hybrid Materials Based on Magnetic Layered Double Hydroxides: A Molecular Perspective.

Science.gov (United States)

Abellán, Gonzalo; Martí-Gastaldo, Carlos; Ribera, Antonio; Coronado, Eugenio

2015-06-16

Design of functional hybrids lies at the very core of synthetic chemistry as it has enabled the development of an unlimited number of solids displaying unprecedented or even improved properties built upon the association at the molecular level of quite disparate components by chemical design. Multifunctional hybrids are a particularly appealing case among hybrid organic/inorganic materials. Here, chemical knowledge is used to deploy molecular components bearing different functionalities within a single solid so that these properties can coexist or event interact leading to unprecedented phenomena. From a molecular perspective, this can be done either by controlled assembly of organic/inorganic molecular tectons into an extended architecture of hybrid nature or by intercalation of organic moieties within the empty channels or interlamellar space offered by inorganic solids with three-dimensional (MOFs, zeolites, and mesoporous hosts) or layered structures (phosphates, silicates, metal dichalcogenides, or anionic clays). This Account specifically illustrates the use of layered double hydroxides (LDHs) in the preparation of magnetic hybrids, in line with the development of soft inorganic chemistry processes (also called "Chimie Douce"), which has significantly contributed to boost the preparation hybrid materials based on solid-state hosts and subsequent development of applications. Several features sustain the importance of LDHs in this context. Their magnetism can be manipulated at a molecular level by adequate choice of constituting metals and interlayer separation for tuning the nature and extent of magnetic interactions across and between planes. They display unparalleled versatility in accommodating a broad range of anionic species in their interlamellar space that encompasses not only simple anions but chemical systems of increasing dimensionality and functionalities. Their swelling characteristics allow for their exfoliation in organic solvents with high

Effect of solids retention time on the bioavailability of organic carbon in anaerobically digested swine waste.

Science.gov (United States)

Kinyua, Maureen N; Cunningham, Jeffrey; Ergas, Sarina J

2014-06-01

Anaerobic digestion (AD) can be used to stabilize and produce energy from livestock waste; however, digester effluents may require further treatment to remove nitrogen. This paper quantifies the effects of varying solids retention time (SRT) methane yield, volatile solids (VS) reduction and organic carbon bioavailability for denitrification during swine waste AD. Four bench-scale anaerobic digesters, with SRTs of 14, 21, 28 and 42 days, operated with swine waste feed. Effluent organic carbon bioavailability was measured using anoxic microcosms and respirometry. Excellent performance was observed for all four digesters, with >60% VS removal and CH4 yields between 0.1 and 0.3(m(3)CH4)/(kg VS added). Organic carbon in the centrate as an internal organic carbon source for denitrification supported maximum specific denitrification rates between 47 and 56(mg NO3(-)-N)/(g VSS h). The digester with the 21-day SRT had the highest CH4 yield and maximum specific denitrification rates. Copyright © 2014 Elsevier Ltd. All rights reserved.

Single Versus Multiple Solid Organ Injuries Following Blunt Abdominal Trauma.

Science.gov (United States)

El-Menyar, Ayman; Abdelrahman, Husham; Al-Hassani, Ammar; Peralta, Ruben; AbdelAziz, Hiba; Latifi, Rifat; Al-Thani, Hassan

2017-11-01

We aimed to describe the pattern of solid organ injuries (SOIs) and analyze the characteristics, management and outcomes based on the multiplicity of SOIs. A retrospective study in a Level 1 trauma center was conducted and included patients admitted with blunt abdominal trauma between 2011 and 2014. Data were analyzed and compared for patients with single versus multiple SOIs. A total of 504 patients with SOIs were identified with a mean age of 28 ± 13 years. The most frequently injured organ was liver (45%) followed by spleen (30%) and kidney (18%). One-fifth of patients had multiple SOIs, of that 87% had two injured organs. Patients with multiple SOIs had higher frequency of head injury and injury severity scores (p hepatic injuries (13%) than the other SOIs. SOIs represent one-tenth of trauma admissions in Qatar. Although liver was the most frequently injured organ, the rate of mortality was higher in pancreatic injury. Patients with multiple SOIs had higher morbidity which required frequent operative management. Further prospective studies are needed to develop management algorithm based on the multiplicity of SOIs.

High pressure size exclusion chromatography (HPSEC) determination of dissolved organic matter molecular weight revisited: Accounting for changes in stationary phases, analytical standards, and isolation methods

Science.gov (United States)

McAdams, Brandon C.; Aiken, George R.; McKnight, Diane M.; Arnold, William A.; Chin, Yu-Ping

2018-01-01

We reassessed the molecular weight of dissolved organic matter (DOM) determined by high pressure size exclusion chromatography (HPSEC) using measurements made with different columns and various generations of polystyrenesulfonate (PSS) molecular weight standards. Molecular weight measurements made with a newer generation HPSEC column and PSS standards from more recent lots are roughly 200 to 400 Da lower than initial measurements made in the early 1990s. These updated numbers match DOM molecular weights measured by colligative methods and fall within a range of values calculated from hydroxyl radical kinetics. These changes suggest improved accuracy of HPSEC molecular weight measurements that we attribute to improved accuracy of PSS standards and changes in the column packing. We also isolated DOM from wetlands in the Prairie Pothole Region (PPR) using XAD-8, a cation exchange resin, and PPL, a styrene-divinylbenzene media, and observed little difference in molecular weight and specific UV absorbance at 280 nm (SUVA280) between the two solid phase extraction resins, suggesting they capture similar DOM moieties. PPR DOM also showed lower SUVA280 at similar weights compared to DOM isolates from a global range of environments, which we attribute to oxidized sulfur in PPR DOM that would increase molecular weight without affecting SUVA280.

High Pressure Size Exclusion Chromatography (HPSEC) Determination of Dissolved Organic Matter Molecular Weight Revisited: Accounting for Changes in Stationary Phases, Analytical Standards, and Isolation Methods.

Science.gov (United States)

McAdams, Brandon C; Aiken, George R; McKnight, Diane M; Arnold, William A; Chin, Yu-Ping

2018-01-16

We reassessed the molecular weight of dissolved organic matter (DOM) determined by high pressure size exclusion chromatography (HPSEC) using measurements made with different columns and various generations of polystyrenesulfonate (PSS) molecular weight standards. Molecular weight measurements made with a newer generation HPSEC column and PSS standards from more recent lots are roughly 200 to 400 Da lower than initial measurements made in the early 1990s. These updated numbers match DOM molecular weights measured by colligative methods and fall within a range of values calculated from hydroxyl radical kinetics. These changes suggest improved accuracy of HPSEC molecular weight measurements that we attribute to improved accuracy of PSS standards and changes in the column packing. We also isolated DOM from wetlands in the Prairie Pothole Region (PPR) using XAD-8, a cation exchange resin, and PPL, a styrene-divinylbenzene media, and observed little difference in molecular weight and specific UV absorbance at 280 nm (SUVA 280 ) between the two solid phase extraction resins, suggesting they capture similar DOM moieties. PPR DOM also showed lower SUVA 280 at similar weights compared to DOM isolates from a global range of environments, which we attribute to oxidized sulfur in PPR DOM that would increase molecular weight without affecting SUVA 280 .

Solid state phase change materials for thermal energy storage in passive solar heated buildings

Science.gov (United States)

Benson, D. K.; Christensen, C.

1983-11-01

A set of solid state phase change materials was evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol, pentaglycerine and neopentyl glycol. Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature within the range from less than 25 deg to 188 deg. Thermophysical properties such as thermal conductivity, density and volumetric expansion were measured. Computer simulations were used to predict the performance of various Trombe wall designs incorporating solid state phase change materials. Optimum performance was found to be sensitive to the choice of phase change temperatures and to the thermal conductivity of the phase change material. A molecular mechanism of the solid state phase transition is proposed and supported by infrared spectroscopic evidence.

Neutron spectra and cross sections for ice and clathrate generated from the synthetic spectrum and synthetic model for molecular solids

International Nuclear Information System (INIS)

Petriw, S; Cantargi, F; Granada, R

2006-01-01

We present here a Synthetic Model for Molecular Solids, aimed at the description of the interaction of thermal neutrons with this kind of systems.Simple representations of the molecular dynamical modes are used, in order to produce a fair description of neutron scattering kernels and cross sections with a minimum set of input data. Using those spectra, we have generated thermal libraries for M C N P [es

Molecular and polymeric organic semiconductors for applications in photovoltaic devices

International Nuclear Information System (INIS)

Meinhardt, G.

2000-01-01

Photovoltaic devices based on molecular as well as polymeric semiconductors were investigated and characterized. The organic materials presented here exhibit the advantages of low price, low processing costs and the possibility of tuning their optical properties. The photovoltaic properties were investigated by photocurrent action spectroscopy and I/V-characterization and the electric field distribution in each layer by electroabsorption spectroscopy. Single layer devices of molecular semiconductors and semiconducting polymers like methyl-substituted polyparaphenylene, CN-Ether-PPV, copper-phthalocyanine, the terryleneimide DOTer, the perylene derivatives BBP-perylene and polyBBP-perylene show low photocurrents as well as a small photovoltaic effect in their pristine form. One way to enhance the performance is to blend the active layer with molecular dopands like a soluble form of titaniumoxophthalocyanine or the aromatic macromolecule RS19 or to combine two organic semiconductors in heterostructure devices. The motivation for these experiments was the optimization of either charge transfer or energy transfer from one molecule to its neighbor molecule. A model based on the internal filter effect was used for fitting the photoresponse of single layer devices. For optimising heterostructure solar cells a more sophisticated theoretical model taking into account interference effects was used. (author)

Water-compatible dummy molecularly imprinted resin prepared in aqueous solution for green miniaturized solid-phase extraction of plant growth regulators.

Science.gov (United States)

Wang, Mingyu; Chang, Xiaochen; Wu, Xingyu; Yan, Hongyuan; Qiao, Fengxia

2016-08-05

A water-compatible dummy molecularly imprinted resin (MIR) was synthesized in water using melamine, urea, and formaldehyde as hydrophilic monomers of co-polycondensation. A triblock copolymer (PEO-PPO-PEO, P123) was used as porogen to dredge the network structure of MIR, and N-(1-naphthyl) ethylenediamine dihydrochloride, which has similar shape and size to the target analytes, was the dummy template of molecular imprinting. The obtained MIR was used as the adsorbent in a green miniaturized solid-phase extraction (MIR⬜mini-SPE) of plant growth regulators, and there was no organic solvent used in the entire MIR⬜mini-SPE procedure. The calibration linearity of MIR⬜mini-SPE⬜HPLC method was obtained in a range 5⬜250ngmL(↙1) for IAA, IPA, IBA, and NAA with correlation coefficient (r) Ⱕ0.9998. Recoveries at three spike levels are in the range of 87.6⬜100.0% for coconut juice with relative standard deviations Ⱔ8.1%. The MIR⬜mini-SPE method possesses the advantages of environmental friendliness, simple operation, and high efficiency, so it is potential to apply the green pretreatment strategy to extraction of trace analytes in aqueous samples. Copyright © 2016 Elsevier B.V. All rights reserved.

Micro-matrix solid-phase dispersion coupled with MEEKC for quantitative analysis of lignans in Schisandrae Chinensis Fructus using molecular sieve TS-1 as a sorbent.

Science.gov (United States)

Chu, Chu; Wei, Mengmeng; Wang, Shan; Zheng, Liqiong; He, Zheng; Cao, Jun; Yan, Jizhong

2017-09-15

A simple and effective method was developed for determining lignans in Schisandrae Chinensis Fructus by using a micro-matrix solid phase dispersion (MSPD) technique coupled with microemulsion electrokinetic chromatography (MEEKC). Molecular sieve, TS-1, was applied as a solid supporting material in micro MSPD extraction for the first time. Parameters that affect extraction efficiency, such as type of dispersant, mass ratio of the sample to the dispersant, grinding time, elution solvent and volume were optimized. The optimal extraction conditions involve dispersing 25mg of powdered Schisandrae samples with 50mg of TS-1 by a mortar and pestle. A grinding time of 150s was adopted. The blend was then transferred to a solid-phase extraction cartridge and the target analytes were eluted with 500μL of methanol. Moreover, several parameters affecting MEEKC separation were studied, including the type of oil, SDS concentration, type and concentration of cosurfactant, and concentration of organic modifier. A satisfactory linearity (R>0.9998) was obtained, and the calculated limits of quantitation were less than 2.77μg/mL. Finally, the micro MSPD-MEEKC method was successfully applied to the analysis of lignans in complex Schisandrae fructus samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Benchmarking the DFT+U method for thermochemical calculations of uranium molecular compounds and solids.

Science.gov (United States)

Beridze, George; Kowalski, Piotr M

2014-12-18

Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering. Unfortunately, density functional theory (DFT), which on many instances is the only affordable ab initio method, often fails for actinides. Among various shortcomings, it leads to the wrong estimate of enthalpies of reactions between actinide-bearing compounds, putting the applicability of the DFT approach to the modeling of thermochemical properties of actinide-bearing materials into question. Here we test the performance of DFT+U method--a computationally affordable extension of DFT that explicitly accounts for the correlations between f-electrons - for prediction of the thermochemical properties of simple uranium-bearing molecular compounds and solids. We demonstrate that the DFT+U approach significantly improves the description of reaction enthalpies for the uranium-bearing gas-phase molecular compounds and solids and the deviations from the experimental values are comparable to those obtained with much more computationally demanding methods. Good results are obtained with the Hubbard U parameter values derived using the linear response method of Cococcioni and de Gironcoli. We found that the value of Coulomb on-site repulsion, represented by the Hubbard U parameter, strongly depends on the oxidation state of uranium atom. Last, but not least, we demonstrate that the thermochemistry data can be successfully used to estimate the value of the Hubbard U parameter needed for DFT+U calculations.

Growth of pseudomorphic structures through organic epitaxy

International Nuclear Information System (INIS)

Kaviyil, Sreejith Embekkat; Sassella, Adele; Borghesi, Alessandro; Campione, Marcello; Su Genbo; He Youping; Chen Chenjia

2012-01-01

The control of molecular orientation in thin solid film phases of organic semiconductors is a basic factor for the exploitation of their physical properties for optoelectronic devices. We compare structural and optical properties of thin films of the organic semiconductor α-quarterthiophene grown by molecular beam epitaxy on different organic substrates. We show how epitactic interactions, characteristic of the surface of organic crystals, can drive the orientation of the crystalline overlayer and the selection of specific polymorphs and new pseudomorphic phases. We identify a key role in this phenomenon played by the marked groove-like corrugations present in some organic crystal surfaces. Since different polymorphs possess rather different performance in terms of, e.g., charge carrier mobility, this strategy is demonstrated to allow for the growth of oriented phases with enhanced physical properties, while keeping the substrate at room temperature. These results provide useful guidelines for the design of technological substrates for organic epitaxy and they substantiate the adoption of an organic epitaxy approach for the fabrication of optoelectronic devices based on thin films of organic semiconductors.

Effects of molecular weight of natural organic matter on cadmium mobility in soil environments and its carbon isotope characteristics

International Nuclear Information System (INIS)

Mahara, Y.; Kubota, T.; Wakayama, R.; Nakano-Ohta, T.; Nakamura, T.

2007-01-01

We investigated the role of natural organic matter in cadmium mobility in soil environments. We collected the dissolved organic matter from two different types of natural waters: pond surface water, which is oxic, and deep anoxic groundwater. The collected organic matter was fractionated into four groups with molecular weights (unit: Da (Daltons)) of 3 , 1-10 x 10 3 , 10-100 x 10 3 , and > 100 x 10 3 . The organic matter source was land plants, based on the carbon isotope ratios (δ 13 C/ 12 C). The organic matter in surface water originated from presently growing land plants, based on 14 C dating, but the organic matter in deep groundwater originated from land plants that grew approximately 4000 years ago. However, some carbon was supplied by the high-molecular-weight fraction of humic substances in soil or sediments. Cadmium interacted in a system of siliceous sand, fractionated organic matter, and water. The lowest molecular weight fraction of organic matter ( 3 ) bound more cadmium than did the higher molecular weight fractions. Organic matter in deep groundwater was more strongly bound to cadmium than was organic matter in surface water. The binding behaviours of organic matter with cadmium depended on concentration, age, molecular weight, and degradation conditions of the organic matter in natural waters. Consequently, the dissolved, low-molecular-weight fraction in organic matter strongly influences cadmium migration and mobility in the environment

Confocal imaging of whole vertebrate embryos reveals novel insights into molecular and cellular mechanisms of organ development

Science.gov (United States)

Hadel, Diana M.; Keller, Bradley B.; Sandell, Lisa L.

2014-03-01

Confocal microscopy has been an invaluable tool for studying cellular or sub-cellular biological processes. The study of vertebrate embryology is based largely on examination of whole embryos and organs. The application of confocal microscopy to immunostained whole mount embryos, combined with three dimensional (3D) image reconstruction technologies, opens new avenues for synthesizing molecular, cellular and anatomical analysis of vertebrate development. Optical cropping of the region of interest enables visualization of structures that are morphologically complex or obscured, and solid surface rendering of fluorescent signal facilitates understanding of 3D structures. We have applied these technologies to whole mount immunostained mouse embryos to visualize developmental morphogenesis of the mammalian inner ear and heart. Using molecular markers of neuron development and transgenic reporters of neural crest cell lineage we have examined development of inner ear neurons that originate from the otic vesicle, along with the supporting glial cells that derive from the neural crest. The image analysis reveals a previously unrecognized coordinated spatial organization between migratory neural crest cells and neurons of the cochleovestibular nerve. The images also enable visualization of early cochlear spiral nerve morphogenesis relative to the developing cochlea, demonstrating a heretofore unknown association of neural crest cells with extending peripheral neurite projections. We performed similar analysis of embryonic hearts in mouse and chick, documenting the distribution of adhesion molecules during septation of the outflow tract and remodeling of aortic arches. Surface rendering of lumen space defines the morphology in a manner similar to resin injection casting and micro-CT.

Evaluation and Management of Blunt Solid Organ Trauma.

Science.gov (United States)

Martin, Jonathan G; Shah, Jay; Robinson, Craig; Dariushnia, Sean

2017-12-01

Trauma is a leading cause of death in patients under the age of 45 and generally associated with a high kinetic energy event such as a motor vehicle accident or fall from extreme elevations. Blunt trauma can affect every organ system and major vascular structure with potentially devastating effect. When we consider abdominal solid organ injury from blunt trauma, we usually think of the liver, spleen, and kidneys. However, all of the abdominal organs, including the pancreas and adrenal glands, may be involved. Blunt hepatic trauma is more commonly associated with venous bleeding rather than arterial injury. Stable venous injury is often managed conservatively; when the patient is hemodynamically unstable from venous hepatic injury, operative management should be first-line therapy. When the injury is arterial, endovascular therapy should be initiated. Blunt trauma to the spleen is the most common cause of traumatic injury to the spleen. Management is controversial. In our institution unstable patients are taken to the operating room, and stable patients with Grades IV-V injuries and patients with active arterial injury are taken for endovascular treatment. Renal injuries are less common, and evidence of arterial injury such as active extravasation or pseudoaneurysm is warranted before endovascular therapy. Pancreatic trauma is uncommon and usually secondary to steering wheel/handlebar mechanism injuries. Adrenal injuries are rare in the absence of megatrauma or underlying adrenal abnormality. Copyright © 2017 Elsevier Inc. All rights reserved.

Systematic study on intermolecular valence-band dispersion in molecular crystalline films

International Nuclear Information System (INIS)

Yamane, Hiroyuki; Kosugi, Nobuhiro

2015-01-01

Highlights: • Intermolecular valence-band dispersion of crystalline films of phthalocyanines. • Intermolecular transfer integral versus lattice constant. • Site-specific intermolecular interaction and resultant valence-band dispersion. • Band narrowing effect induced by elevated temperature. - Abstract: Functionalities of organic semiconductors are governed not only by individual properties of constituent molecules but also by solid-state electronic states near the Fermi level such as frontier molecular orbitals, depending on weak intermolecular interactions in various conformations. The individual molecular property has been widely investigated in detail; on the other hand, the weak intermolecular interaction is difficult to investigate precisely due to the presence of the structural and thermal energy broadenings in organic solids. Here we show quite small but essential intermolecular valence band dispersions and their temperature dependence of sub-0.1-eV scale in crystalline films of metal phthalocyanines (H_2Pc, ZnPc, CoPc, MnPc, and F_1_6ZnPc) by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The observed bands show intermolecular and site dependent dispersion widths, phases, and periodicities, for different chemical substitution of terminal groups and central metals in the phthalocyanine molecule. The precise and systematic band-dispersion measurement would be a credible approach toward the comprehensive understanding of intermolecular interactions and resultant charge transport properties as well as their tuning by substituents in organic molecular systems.

Metal-organic molecular device for non-volatile memory storage

International Nuclear Information System (INIS)

Radha, B.; Sagade, Abhay A.; Kulkarni, G. U.

2014-01-01

Non-volatile memory devices have been of immense research interest for their use in active memory storage in powered off-state of electronic chips. In literature, various molecules and metal compounds have been investigated in this regard. Molecular memory devices are particularly attractive as they offer the ease of storing multiple memory states in a unique way and also represent ubiquitous choice for miniaturized devices. However, molecules are fragile and thus the device breakdown at nominal voltages during repeated cycles hinders their practical applicability. Here, in this report, a synergetic combination of an organic molecule and an inorganic metal, i.e., a metal-organic complex, namely, palladium hexadecylthiolate is investigated for memory device characteristics. Palladium hexadecylthiolate following partial thermolysis is converted to a molecular nanocomposite of Pd(II), Pd(0), and long chain hydrocarbons, which is shown to exhibit non-volatile memory characteristics with exceptional stability and retention. The devices are all solution-processed and the memory action stems from filament formation across the pre-formed cracks in the nanocomposite film.

An audit of pregnancy outcomes in solid organ transplant recipients at a metropolitan hospital.

Science.gov (United States)

Fang, Yunjing E; Nayyar, Roshini; Diplock, Hayley

2018-04-22

Pregnancies in patients with solid organ transplants have higher rates of complications and caesarean sections (CS). To perform an audit of the pregnancy outcomes in transplant recipients, to determine the rate of CS in our cohort, the appropriate skin incision for CS in these patients and to formulate recommendations for preoperative planning. This is a retrospective cohort study. All patients who had a solid organ transplant were identified from the obstetrics database. The operation records of the transplant recipients who delivered by CS were reviewed and the de-identified data were evaluated for pregnancy outcomes. This cohort consisted of 22 women: six had simultaneous pancreas and kidney (SPK) transplants and 16 had kidney transplants. Over a ten-year period, four women had two pregnancies and one had a twin pregnancy, thus 27 babies were born. The rate of CS was 58% (n = 15) and the surgical approach in 13 of these patients was by Pfannenstiel incision. One patient had an elective midline incision at the first CS, which was repeated in the next pregnancy. Two CS were complicated by bladder injury, both occurring in SPK recipients. Patients with solid organ transplants have a higher rate of CS and SPK patients may be at a higher risk of bladder injuries during CS. Our data suggest that Pfannenstiel skin incision is still suitable for these patients. We recommend reviewing the operative details of the transplant operation and a pelvic magnetic resonance imaging for pre-operative planning. © 2018 The Royal Australian and New Zealand College of Obstetricians and Gynaecologists.

Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

International Nuclear Information System (INIS)

Music, Denis; Schneider, Jochen M

2008-01-01

We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density

Desensitization for solid organ and hematopoietic stem cell transplantation.

Science.gov (United States)

Zachary, Andrea A; Leffell, Mary S

2014-03-01

Desensitization protocols are being used worldwide to enable kidney transplantation across immunologic barriers, i.e. antibody to donor HLA or ABO antigens, which were once thought to be absolute contraindications to transplantation. Desensitization protocols are also being applied to permit transplantation of HLA mismatched hematopoietic stem cells to patients with antibody to donor HLA, to enhance the opportunity for transplantation of non-renal organs, and to treat antibody-mediated rejection. Although desensitization for organ transplantation carries an increased risk of antibody-mediated rejection, ultimately these transplants extend and enhance the quality of life for solid organ recipients, and desensitization that permits transplantation of hematopoietic stem cells is life saving for patients with limited donor options. Complex patient factors and variability in treatment protocols have made it difficult to identify, precisely, the mechanisms underlying the downregulation of donor-specific antibodies. The mechanisms underlying desensitization may differ among the various protocols in use, although there are likely to be some common features. However, it is likely that desensitization achieves a sort of immune detente by first reducing the immunologic barrier and then by creating an environment in which an autoregulatory process restricts the immune response to the allograft. © 2014 The Authors. Immunological Reviews Published by John Wiley & Sons Ltd.

Organic Cocrystals: New Strategy for Molecular Collaborative Innovation.

Science.gov (United States)

Wang, Yu; Zhu, Weigang; Dong, Huanli; Zhang, Xiaotao; Li, Rongjin; Hu, Wenping

2016-12-01

Organic cocrystals that are composed of two or more components usually exhibit novel, unpredictable, and even unique properties rather than a simple combination of the properties of their components, such as white-light emission, ambipolar charge transport, nonlinear optics, and ferroelectricity. Since cocrystal engineering represents a novel strategy for synthesizing multifunctional materials, which opens the door for molecular collaborative innovation, it has aroused much attention in recent years. However, as it is also a relatively new research field, it is only in its early stages of development. In order to provide readers with an understanding of the future design of cocrystals for potential applications, a brief review of organic cocrystals is presented here, including an introduction to organic cocrystals as well as discussions of cocrystal preparation, methods and techniques of characterization, and multifunctional applications of cocrystals. Moreover, the outlook for further studies and applications of cocrystal engineering is considered.

Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations

KAUST Repository

Wang, Junsheng; Horsfield, Andrew; Lee, Peter D.; Brommer, Peter

2010-01-01

It has been known experimentally for some time that Al3 Ti is a powerful nucleant for the solidification of aluminum from the melt; however, a full microscopic understanding is still lacking. To develop this understanding, we have performed molecular dynamics simulations of the nucleation and early stages of growth using published embedded atom method potentials for Al-Ti, but modified by us to stabilize the D 022 structure. We discover that Al3 Ti can indeed be very effective in promoting the growth of solid Al but the manner in which growth takes place depends sensitively on the surface on which the Al nucleates. In particular, complete growth of solid Al from the liquid on the (001) and (110) surfaces of Al3 Ti occurs at a lower temperature than on the (112) surface. This anisotropy agrees with observations in previous experiments. We explain this observation in terms of interfacial energies. On the preferential (111) surface of Al the solid-liquid interfacial energy is highest while the solid-vacuum energy is lowest. Our simulations also show that the extent of ordering taking place in liquid Al close to the Al 3 Ti substrate above the melting point correlates well with the effectiveness of the substrate as a nucleant below the melting temperature: this could provide a computationally efficient scheme to identify good nucleants. © 2010 The American Physical Society.

Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations

KAUST Repository

Wang, Junsheng

2010-10-27

It has been known experimentally for some time that Al3 Ti is a powerful nucleant for the solidification of aluminum from the melt; however, a full microscopic understanding is still lacking. To develop this understanding, we have performed molecular dynamics simulations of the nucleation and early stages of growth using published embedded atom method potentials for Al-Ti, but modified by us to stabilize the D 022 structure. We discover that Al3 Ti can indeed be very effective in promoting the growth of solid Al but the manner in which growth takes place depends sensitively on the surface on which the Al nucleates. In particular, complete growth of solid Al from the liquid on the (001) and (110) surfaces of Al3 Ti occurs at a lower temperature than on the (112) surface. This anisotropy agrees with observations in previous experiments. We explain this observation in terms of interfacial energies. On the preferential (111) surface of Al the solid-liquid interfacial energy is highest while the solid-vacuum energy is lowest. Our simulations also show that the extent of ordering taking place in liquid Al close to the Al 3 Ti substrate above the melting point correlates well with the effectiveness of the substrate as a nucleant below the melting temperature: this could provide a computationally efficient scheme to identify good nucleants. © 2010 The American Physical Society.

The Effect of an Inert Solid Reservoir on Molecular Abundances in Dense Interstellar Clouds

Directory of Open Access Journals (Sweden)

Kalvāns Juris

2012-12-01

Full Text Available The question, what is the role of freeze-out of chemical species in determining the molecular abundances in the interstellar gas is a matter of debate. We investigate a theoretical case of a dense interstellar molecular cloud core by time-dependent modeling of chemical kinetics, where grain surface reactions deliberately are not included. That means, the gas-phase and solid-phase abundances are influenced only by gas reactions, accretion on grains and desorption. We compare the results to a reference model where no accretion occurs, and only gas-phase reactions are included. We can trace that the purely physical processes of molecule accretion and desorption have major chemical consequences on the gas-phase chemistry. The main effect of introduction of the gas-grain interaction is long-term molecule abundance changes that come nowhere near an equilibrium during the typical lifetime of a prestellar core.

The solid molecular hydrogens in the ordered state as function of density and ortho-para concentration: a far infrared study

International Nuclear Information System (INIS)

Jochemsen, R.

1978-01-01

In this thesis, the results of far infrared absorption experiments on solid molecular hydrogen and deuterium are presented. In Chapter I an introduction to the properties of solid molecular hydrogens in given. The experimental system used for the high pressure infrared measurements and the data handling procedures are discussed in Chapter II. The theory of infrared absorption and the averaging of the dipole moment over the motion of the molecules is contained in Chapter III. In this chapter a general sum rule for the integrated absorption is derived. The remaining chapters present the results of the measurements and the discussion. In Chapter IV the author concentrates on the phonon frequencies as a function of ortho-para concentration and density, while in Chapter V measuremtns of phonon lineshape and integrated absorption intensities are presented. Finally, in Chapter VI, a study is given of the phase transition in solid hydrogen and deuterium. This study provides accurate values for the transition temperature as a function of density (in deuterium) and as a function of ortho-para concentration (in hydrogen) as well as the dependence of the order parameter on the temperature and the ortho-para concentration. (Auth.)

Molecular processes from the AGB to the PN stage

Science.gov (United States)

García-Hernández, D. Anibal

2012-08-01

Many complex organic molecules and inorganic solid-state compounds have been observed in the circumstellar shell of stars (both C-rich and O-rich) in the transition phase between Asymptotic Giant Branch (AGB) stars and Planetary Nebulae (PNe). This short (~102-104 years) phase of stellar evolution represents a wonderful laboratory for astrochemistry and provides severe constraints on any model of gas-phase and solid-state chemistry. One of the major challenges of present day astrophysics and astrochemistry is to understand the formation pathways of these complex organic molecules and inorganic solid-state compounds (e.g., polycyclic aromatic hydrocarbons, fullerenes, and graphene in the case of a C-rich chemistry and oxides and crystalline silicates in O-rich environments) in space. In this review, I present an observational review of the molecular processes in the late stages of stellar evolution with a special emphasis on the first detections of fullerenes and graphene in PNe.

Study of molecularly imprinted solid-phase extraction of gonyautoxins 2,3 in the cultured dinoflagellate Alexandrium tamarense by high-performance liquid chromatography with fluorescence detection

International Nuclear Information System (INIS)

Lian, Zi-Ru; Wang, Jiang-Tao

2013-01-01

A highly selective sample cleanup procedure combined with molecularly imprinted solid-phase extraction (MISPE) was developed for the isolation of gonyautoxins 2,3 (GTX2,3) from Alexandrium tamarense sample. The molecularly imprinted polymer microspheres (MIPMs) were prepared by suspension polymerization using caffeine as the dummy template molecule, methacrylic acid as the functional monomer, ethylene glycol dimethacrylate as the cross-linker and polyvinyl alcohol as the dispersive reagent. The polymer microspheres were used as a selective sorbent for the solid-phase extraction of gonyautoxins 2,3. An off-line MISPE method followed by high-performance liquid chromatography (HPLC) with fluorescence detection for the analysis of gonyautoxins 2,3 was established. Finally, the extract samples from Alexandrium tamarense were analyzed. The results showed the imprinted polymer microspheres exhibited high affinity and selectivity for gonyautoxins 2,3. The interference matrix in the extract were obviously cleaned by MISPE and the extraction efficiency of gonyautoxins 2,3 in the sample ranged from 81.74% to 85.86%. -- Graphical abstract: This is the SEM photograph of molecularly imprinted polymer microspheres (MIPMs). MIPMs were prepared by suspension polymerization and used as selective sorbents for the solid-phase extraction of gonyautoxins 2,3. An off-line MISPE method followed by high-performance liquid chromatography with fluorescence detection for the analysis of gonyautoxins 2,3 was established. The extract samples from Alexandrium tamarense were analyzed by molecularly imprinted solid-phase extraction. Highlights: •The molecularly imprinted polymer microspheres (MIPMs) for GTX2,3 were prepared. •The characteristics and regeneration property of MIPMs were studied. •An off-line method using MIPMs as solid-phase extraction (SPE) sorbents was developed. •GTX2,3 from Alexandrium tamarense extract was successfully isolated by MIPMs-SPE. -- MIPMs for GTX2,3 were

Current challenges in organic photovoltaic solar energy conversion.

Science.gov (United States)

Schlenker, Cody W; Thompson, Mark E

2012-01-01

Over the last 10 years, significant interest in utilizing conjugated organic molecules for solid-state solar to electric conversion has produced rapid improvement in device efficiencies. Organic photovoltaic (OPV) devices are attractive for their compatibility with low-cost processing techniques and thin-film applicability to flexible and conformal applications. However, many of the processes that lead to power losses in these systems still remain poorly understood, posing a significant challenge for the future efficiency improvements required to make these devices an attractive solar technology. While semiconductor band models have been employed to describe OPV operation, a more appropriate molecular picture of the pertinent processes is beginning to emerge. This chapter presents mechanisms of OPV device operation, based on the bound molecular nature of the involved transient species. With the intention to underscore the importance of considering both thermodynamic and kinetic factors, recent progress in elucidating molecular characteristics that dictate photovoltage losses in heterojunction organic photovoltaics is also discussed.

XSAMS: XML schema for atomic and molecular data and particle solid interactions. Summary report of an IAEA consultants' meeting

International Nuclear Information System (INIS)

Humbert, D.; Braams, B.J.

2010-01-01

Developments in computer technology offer exciting new opportunities for the reliable and convenient exchange of data. Therefore, in 2003 the Atomic and Molecular Data Unit initiated within the collaborative efforts of the A+M Data Centres Network a new standard for exchange of atomic, molecular and particle-solid interaction (AM/PSI) data based on the Extended Markup Language (XML). The standard is named XSAMS, which stands for XML Schema for Atoms, Molecules, and Solids. A working group composed of staff from the IAEA, NIST, ORNL, Observatoire Paris-Meudon and other institutions meets approximately biannually to discuss progress made on XSAMS, and to foresee new developments and actions to be taken to promote this standard for AM/PSI data exchange. Such a meeting was held 10-11 September 2009 at IAEA Headquarters, Vienna, and the discussions and results of the meeting are presented here. The principal concern of the meeting was the preparation of the first public release, version 0.1, of XSAMS. (author)

Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion

NARCIS (Netherlands)

van den Ende, J.A.; Ensing, B.; Cuppen, H.M.

2016-01-01

Understanding solid–solid polymorphic transitions within molecular crystals on the molecular scale is a challenging task. It is, however, crucial for the understanding of transitions that are thought to occur through cooperative motion, which offer an interesting perspective for future applications.

Solid-Phase Synthesis of Molecularly Imprinted Polymer Nanoparticles with a Reusable Template – “Plastic Antibodies”

Science.gov (United States)

Poma, Alessandro; Guerreiro, Antonio; Whitcombe, Michael J.; Piletska, Elena V.; Turner, Anthony P.F.; Piletsky, Sergey A.

2016-01-01

Molecularly Imprinted Polymers (MIPs) are generic alternatives to antibodies in sensors, diagnostics and separations. To displace biomolecules without radical changes in infrastructure in device manufacture, MIPs should share their characteristics (solubility, size, specificity and affinity, localized binding domain) whilst maintaining the advantages of MIPs (low-cost, short development time and high stability) hence the interest in MIP nanoparticles. Herein we report a reusable solid-phase template approach (fully compatible with automation) for the synthesis of MIP nanoparticles and their precise manufacture using a prototype automated UV photochemical reactor. Batches of nanoparticles (30-400 nm) with narrow size distributions imprinted with: melamine (d = 60 nm, Kd = 6.3 × 10−8 m), vancomycin (d = 250 nm, Kd = 3.4 × 10−9 m), a peptide (d = 350 nm, Kd = 4.8 × 10−8 m) and proteins have been produced. Our instrument uses a column packed with glass beads, bearing the template. Process parameters are under computer control, requiring minimal manual intervention. For the first time we demonstrate the reliable re-use of molecular templates in the synthesis of MIPs (≥ 30 batches of nanoMIPs without loss of performance). NanoMIPs are produced template-free and the solid-phase acts both as template and affinity separation medium. PMID:26869870

Fluorine determination in coal using high-resolution graphite furnace molecular absorption spectrometry and direct solid sample analysis

Energy Technology Data Exchange (ETDEWEB)

Machado, Patrícia M.; Morés, Silvane; Pereira, Éderson R. [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Welz, Bernhard, E-mail: w.bernardo@terra.com.br [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Instituto Nacional de Ciência e Tecnologia do CNPq, INCT de Energia e Ambiente, Universidade Federal da Bahia, 40170-115 Salvador, BA (Brazil); Carasek, Eduardo [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Andrade, Jailson B. de [Instituto Nacional de Ciência e Tecnologia do CNPq, INCT de Energia e Ambiente, Universidade Federal da Bahia, 40170-115 Salvador, BA (Brazil)

2015-03-01

The absorption of the calcium mono-fluoride (CaF) molecule has been employed in this study for the determination of fluorine in coal using direct solid sample analysis and high-resolution continuum source graphite furnace molecular absorption spectrometry (HR-CS GF MAS). The rotational line at 606.440 nm was used for measuring the molecular absorption in the gas phase. The pyrolysis and vaporization temperatures were 700 °C and 2100 °C, respectively. Different chemical modifiers have been studied, such as Pd and Ir as permanent modifiers, and Pd and the mixed Pd/Mg modifier in solution. The limit of detection and the characteristic mass were 0.3 and 0.1 ng F, respectively. One certified reference material (CRM) of coal (NIST 1635) and four CRMs with a non-certified value for F (SARM 18, SARM 20, BCR 40, BCR 180) were used to evaluate the accuracy and precision of the method, obtaining good agreement (104%) with the certified value and with the informed values (ranging from 90 to 103%). - Highlights: • High-resolution Graphite Furnace Molecular Absorption Spectrometry (HR-GF MAS) • Fluorine has been determined using HR-GF MAS of the CaF molecule. • The CaF molecule was generated in a graphite furnace at a temperature of 2100 °C • Coal samples have been analyzed using direct solid sample introduction. • Aqueous standard solutions have been used for calibration.

Solid phase microextraction of diclofenac using molecularly imprinted polymer sorbent in hollow fiber combined with fiber optic-linear array spectrophotometry

Science.gov (United States)

Pebdani, Arezou Amiri; Shabani, Ali Mohammad Haji; Dadfarnia, Shayessteh; Khodadoust, Saeid

2015-08-01

A simple solid phase microextraction method based on molecularly imprinted polymer sorbent in the hollow fiber (MIP-HF-SPME) combined with fiber optic-linear array spectrophotometer has been applied for the extraction and determination of diclofenac in environmental and biological samples. The effects of different parameters such as pH, times of extraction, type and volume of the organic solvent, stirring rate and donor phase volume on the extraction efficiency of the diclofenac were investigated and optimized. Under the optimal conditions, the calibration graph was linear (r2 = 0.998) in the range of 3.0-85.0 μg L-1 with a detection limit of 0.7 μg L-1 for preconcentration of 25.0 mL of the sample and the relative standard deviation (n = 6) less than 5%. This method was applied successfully for the extraction and determination of diclofenac in different matrices (water, urine and plasma) and accuracy was examined through the recovery experiments.

Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface.

Science.gov (United States)

Rybolt, Thomas R; Bivona, Kevin T; Thomas, Howard E; O'Dell, Casey M

2009-10-01

Gas-solid chromatography was used to determine B(2s) (gas-solid virial coefficient) values for eight molecular adsorbates interacting with a carbon powder (Carbopack B, Supelco). B(2s) values were determined by multiple size variant injections within the temperature range of 313-553 K. The molecular adsorbates included: carbon dioxide (CO(2)); tetrafluoromethane (CF(4)); hexafluoroethane (C(2)F(6)); 1,1-difluoroethane (C(2)H(4)F(2)); 1-chloro-1,1-difluoroethane (C(2)H(3)ClF(2)); dichlorodifluoromethane (CCl(2)F(2)); trichlorofluoromethane (CCl(3)F); and 1,1,1-trichloroethane (C(2)H(3)Cl(3)). Two of these molecules are of special interest because they are "super greenhouse gases". The global warming potential, GWP, for CF(4) is 6500 and for C(2)F(6) is 9200 relative to the reference value of 1 for CO(2). The GWP index considers both radiative blocking and molecular lifetime. For these and other industrial greenhouse gases, adsorptive trapping on a carbonaceous solid, which depends on molecule-surface binding energy, could avoid atmospheric release. The temperature variations of the gas-solid virial coefficients in conjunction with van't Hoff plots were used to find the experimental adsorption energy or binding energy values (E(*)) for each adsorbate. A molecular mechanics based, rough-surface model was used to calculate the molecule-surface binding energy (Ecal(*)) using augmented MM2 parameters. The surface model consisted of parallel graphene layers with two separated nanostructures each containing 17 benzene rings arranged in linear strips. The separation of the parallel nanostructures had been optimized in a prior study to appropriately represent molecule-surface interactions for Carbopack B. Linear regressions of E(*) versus Ecal(*) for the current data set of eight molecules and the same surface model gave E(*)=0.926 Ecal(*) and r(2)=0.956. A combined set of the current and prior Carbopack B adsorbates studied (linear alkanes, branched alkanes, cyclic alkanes

Tissue organization by cadherin adhesion molecules: dynamic molecular and cellular mechanisms of morphogenetic regulation

Science.gov (United States)

Niessen, Carien M.; Leckband, Deborah; Yap, Alpha S.

2013-01-01

This review addresses the cellular and molecular mechanisms of cadherin-based tissue morphogenesis. Tissue physiology is profoundly influenced by the distinctive organizations of cells in organs and tissues. In metazoa, adhesion receptors of the classical cadherin family play important roles in establishing and maintaining such tissue organization. Indeed, it is apparent that cadherins participate in a range of morphogenetic events that range from support of tissue integrity to dynamic cellular rearrangements. A comprehensive understanding of cadherin-based morphogenesis must then define the molecular and cellular mechanisms that support these distinct cadherin biologies. Here we focus on four key mechanistic elements: the molecular basis for adhesion through cadherin ectodomains; the regulation of cadherin expression at the cell surface; cooperation between cadherins and the actin cytoskeleton; and regulation by cell signaling. We discuss current progress and outline issues for further research in these fields. PMID:21527735

Organic fraction of solid waste in biodigester; Fracao organica de lixo urbano como substrato para biodigestor

Energy Technology Data Exchange (ETDEWEB)

Gorgati, Claudia Q. [UNESP, Botucatu, SP (Brazil). Faculdade de Ciencias Agronomicas. Curso de Pos-graduacao em Energia na Agricultura; Lucas Junior, Jorge de [UNESP, Jaboticabal, SP (Brazil). Faculdade de Ciencias Agrarias e Veterinarias. Dept. de Engenharia Rural

1999-12-01

The study of the anaerobic digestion was accomplished with the organic fraction of urban solid waste collected at the composting plant - CONSTRUFERT- from the municipal district of Sao Jose do Rio Preto - SP. The essay was conducted in six bio digesters at the Rural Engineering Department of the Faculdade de Ciencias Agrarias e Veterinarias, in Jaboticabal/SP, three of them with fresh urban organic waste and remaining ones with dried and ground material. With regard to the anaerobic digestion the biogas production was monitored and the data indicated the energetic potential of urban waste, which was found to be 0.1034 - 0.1395 m{sup 3}/Kg of raw urban waste with reduction of volatile solids between 56 and 66.50%. (author)

EPICO 3.0. Antifungal prophylaxis in solid organ transplant recipients.

Science.gov (United States)

Zaragoza, Rafael; Aguado, José María; Ferrer, Ricard; Rodríguez, Alejandro H; Maseda, Emilio; Llinares, Pedro; Grau, Santiago; Muñoz, Patricia; Fortún, Jesús; Bouzada, Mercedes; Pozo, Juan Carlos Del; León, Rafael

Although over the past decade the management of invasive fungal infection has improved, considerable controversy persists regarding antifungal prophylaxis in solid organ transplant recipients. To identify the key clinical knowledge and make by consensus the high level recommendations required for antifungal prophylaxis in solid organ transplant recipients. Spanish prospective questionnaire, which measures consensus through the Delphi technique, was conducted anonymously and by e-mail with 30 national multidisciplinary experts, specialists in invasive fungal infections from six national scientific societies, including intensivists, anesthetists, microbiologists, pharmacologists and specialists in infectious diseases that responded to 12 questions prepared by the coordination group, after an exhaustive review of the literature in the last few years. The level of agreement achieved among experts in each of the categories should be equal to or greater than 70% in order to make a clinical recommendation. In a second term, after extracting the recommendations of the selected topics, a face-to-face meeting was held with more than 60 specialists who were asked to validate the pre-selected recommendations and derived algorithm. Echinocandin antifungal prophylaxis should be considered in liver transplant with major risk factors (retransplantation, renal failure requiring dialysis after transplantation, pretransplant liver failure, not early reoperation, or MELD>30); heart transplant with hemodialysis, and surgical re-exploration after transplantation; environmental colonization by Aspergillus, or cytomegalovirus (CMV) infection; and pancreas and intestinal transplant in case of acute graft rejection, hemodialysis, initial graft dysfunction, post-perfusion pancreatitis with anastomotic problems or need for laparotomy after transplantation. Antifungal fluconazole prophylaxis should be considered in liver transplant without major risk factors and MELD 20-30, split or living

A General Model of Sensitized Luminescence in Lanthanide-Based Coordination Polymers and Metal-Organic Framework Materials.

Science.gov (United States)

Einkauf, Jeffrey D; Clark, Jessica M; Paulive, Alec; Tanner, Garrett P; de Lill, Daniel T

2017-05-15

Luminescent lanthanides containing coordination polymers and metal-organic frameworks hold great potential in many applications due to their distinctive spectroscopic properties. While the ability to design coordination polymers for specific functions is often mentioned as a major benefit bestowed on these compounds, the lack of a meaningful understanding of the luminescence in lanthanide coordination polymers remains a significant challenge toward functional design. Currently, the study of these compounds is based on the antenna effect as derived from molecular systems, where organic antennae are used to facilitate lanthanide-centered luminescence. This molecular-based approach does not take into account the unique features of extended network solids, particularly the formation of band structure. While guidelines for the antenna effect are well established, they require modification before being applied to coordination polymers. A series of nine coordination polymers with varying topologies and organic linkers were studied to investigate the accuracy of the antenna effect in coordination polymer systems. By comparing a molecular-based approach to a band-based one, it was determined that the band structure that occurs in aggregated organic solids needs to be considered when evaluating the luminescence of lanthanide coordination polymers.

Highly sensitive and selective hyphenated technique (molecularly imprinted polymer solid-phase microextraction-molecularly imprinted polymer sensor) for ultra trace analysis of aspartic acid enantiomers.

Science.gov (United States)

Prasad, Bhim Bali; Srivastava, Amrita; Tiwari, Mahavir Prasad

2013-03-29

The present work is related to combination of molecularly imprinted solid-phase microextraction and complementary molecularly imprinted polymer-sensor. The molecularly imprinted polymer grafted on titanium dioxide modified silica fiber was used for microextraction, while the same polymer immobilized on multiwalled carbon nanotubes/titanium dioxide modified pencil graphite electrode served as a detection tool. In both cases, the surface initiated polymerization was found to be advantageous to obtain a nanometer thin imprinted film. The modified silica fiber exhibited high adsorption capacity and enantioselective diffusion of aspartic acid isomers into respective molecular cavities. This combination enabled double preconcentrations of d- and l-aspartic acid that helped sensing both isomers in real samples, without any cross-selectivity and matrix complications. Taking into account 6×10(4)-fold dilution of serum and 2×10(3)-fold dilution of cerebrospinal fluid required by the proposed method, the limit of detection for l-aspartic acid is 0.031ngmL(-1). Also, taking into account 50-fold dilution required by the proposed method, the limit of detection for d-aspartic acid is 0.031ngmL(-1) in cerebrospinal fluid. Copyright © 2013 Elsevier B.V. All rights reserved.

Solid waste disposal in the soil: effects on the physical, chemical, and organic properties of soil

Directory of Open Access Journals (Sweden)

Vanessa Regina Lasaro Mangieri

2015-04-01

Full Text Available Currently, there is growing concern over the final destination of the solid waste generated by society. Landfills should not be considered the endpoint for substances contained or generated in solid waste. The sustainable use of natural resources, especially soil and water, has become relevant, given the increase in anthropogenic activities. Agricultural use is an alternative to solid waste (leachate, biosolid disposal, considering the hypothesis that the agricultural use of waste is promising for reducing waste treatment costs, promoting nutrient reuse and improving the physical and chemical conditions of soil. Thus, this literature review, based on previously published data, seeks to confirm or disprove the hypothesis regarding the promising use of solid waste in agriculture to decrease the environmental liability that challenges public administrators in the development of efficient management. The text below addresses the following subtopics after the introduction: current solid waste disposal and environmental issues, the use of solid waste in agriculture, and the effect on the physical and chemical properties of soil and on organic matter, ending with final considerations.

Clinical and immunological relevance of antibodies in solid organ transplantation.

Science.gov (United States)

Mehra, N K; Baranwal, A K

2016-12-01

The two important issues affecting recipients of solid organ transplants and of importance to immunologists are (i) sensitization of the recipient to HLA antigens and the resultant humoral immune response leading to the development of anti-HLA antibodies; and ii) development of robust assays for early detection of humoral rejection post-transplant. Evidence from several studies clearly indicates that presence of circulating anti-HLA antibodies especially donor specific leads to early graft loss and high titres of DSA may even lead to hyperacute or accelerated acute rejection. Long-term graft survival too is adversely affected by the presence of either pre- or post-transplant DSA. HLA matching status of the recipient - donor pair - is an important factor in the modulation of humoral response following transplantation and in a way affects de novo development of DSA. Data collected over the past decade clearly indicate significantly lower level of DSAs in optimally matched donor-recipient pairs. HLA mismatches especially those on HLA-DR and HLA-C loci have wider implications on post-transplant graft survival. The presence of circulating anti-HLA antibodies leads to endothelial damage in the newly grafted organ through complement dependent or independent pathways. Although detection of C4d deposition in renal biopsies serves as an important indicator of humoral rejection, its absence does not preclude the presence of DSAs and humoral rejection, and hence, it cannot be relied upon in every case. The emergence of epitope-based screening for anti-HLA antibodies on Luminex platform with high degree of sensitivity has revolutionized the screening for anti-HLA antibodies and DSAs. Studies indicate that humoral response to non-HLA antigens might also have a detrimental effect on allograft survival. High titres of such circulating antibodies may even lead to hyperacute rejection. Pre-emptive testing of solid organ recipients, especially kidney transplant recipients for anti

Biogenic, urban, and wildfire influences on the molecular composition of dissolved organic compounds in cloud water

Science.gov (United States)

Cook, Ryan D.; Lin, Ying-Hsuan; Peng, Zhuoyu; Boone, Eric; Chu, Rosalie K.; Dukett, James E.; Gunsch, Matthew J.; Zhang, Wuliang; Tolic, Nikola; Laskin, Alexander; Pratt, Kerri A.

2017-12-01

Organic aerosol formation and transformation occurs within aqueous aerosol and cloud droplets, yet little is known about the composition of high molecular weight organic compounds in cloud water. Cloud water samples collected at Whiteface Mountain, New York, during August-September 2014 were analyzed by ultra-high-resolution mass spectrometry to investigate the molecular composition of dissolved organic carbon, with a focus on sulfur- and nitrogen-containing compounds. Organic molecular composition was evaluated in the context of cloud water inorganic ion concentrations, pH, and total organic carbon concentrations to gain insights into the sources and aqueous-phase processes of the observed high molecular weight organic compounds. Cloud water acidity was positively correlated with the average oxygen : carbon ratio of the organic constituents, suggesting the possibility for aqueous acid-catalyzed (prior to cloud droplet activation or during/after cloud droplet evaporation) and/or radical (within cloud droplets) oxidation processes. Many tracer compounds recently identified in laboratory studies of bulk aqueous-phase reactions were identified in the cloud water. Organosulfate compounds, with both biogenic and anthropogenic volatile organic compound precursors, were detected for cloud water samples influenced by air masses that had traveled over forested and populated areas. Oxidation products of long-chain (C10-12) alkane precursors were detected during urban influence. Influence of Canadian wildfires resulted in increased numbers of identified sulfur-containing compounds and oligomeric species, including those formed through aqueous-phase reactions involving methylglyoxal. Light-absorbing aqueous-phase products of syringol and guaiacol oxidation were observed in the wildfire-influenced samples, and dinitroaromatic compounds were observed in all cloud water samples (wildfire, biogenic, and urban-influenced). Overall, the cloud water molecular composition depended on

Molecular and Cellular Organization of Taste Neurons in Adult Drosophila Pharynx

OpenAIRE

Yu-Chieh David Chen; Anupama Dahanukar

2017-01-01

Summary: The Drosophila pharyngeal taste organs are poorly characterized despite their location at important sites for monitoring food quality. Functional analysis of pharyngeal neurons has been hindered by the paucity of molecular tools to manipulate them, as well as their relative inaccessibility for neurophysiological investigations. Here, we generate receptor-to-neuron maps of all three pharyngeal taste organs by performing a comprehensive chemoreceptor-GAL4/LexA expression analysis. The ...

Altered Osteocyte-Specific Protein Expression in Bone after Childhood Solid Organ Transplantation.

Science.gov (United States)

Pereira, Renata C; Valta, Helena; Tumber, Navdeep; Salusky, Isidro B; Jalanko, Hannu; Mäkitie, Outi; Wesseling Perry, Katherine

2015-01-01

Bone fragility is common post solid organ transplantation but little is known about bone pathology on a tissue level. Abnormal osteocytic protein expression has been linked to compromised bone health in chronic kidney disease (CKD) and immunosuppressant medications may impact osteocyte function. Transiliac bone biopsies were obtained from 22 pediatric solid organ allograft recipients (average age 15.6 years) an average of 6.3 ± 1.2 years after transplantation and from 12 pediatric pre-dialysis CKD patients (average age 13.2 years). Histomorphometry and immunohistochemistry for FGF23, DMP1, sclerostin, and osteopontin were performed on all biopsies. FGF23 and sclerostin were increased in transplant recipients relative to non-transplant CKD, regardless of the type of allograft received and despite, in the case of liver and heart recipients, a higher GFR. Bone DMP1 expression was higher in liver or heart than in kidney recipients, concomitant with higher serum phosphate values. Osteopontin expression was higher in CKD than in transplant recipients (pBone FGF23 and sclerostin correlated directly (r = 0.38, pbone FGF23 expression and osteoid thickness correlated inversely (r = - 0.46, ptransplantation is associated with increased FGF23 and sclerostin expression. The contribution of these findings to compromised bone health post transplantation warrants further evaluation.

MOLECULAR COMPLEXES OF SULPHUR DIOXIDE WITH N,O-CONTAINING ORGANIC BASES (REVIEW

Directory of Open Access Journals (Sweden)

R. E. Khoma

2016-10-01

Full Text Available The literature data on the synthesis, stoichiometry, structure and relative stability of molecular  complexes of sulphur dioxide with N,O-containing organic bases have been systematized and  generalized. It was shown that the yield of the reaction product of sulfur dioxide with organic  bases (such as amines are strongly influenced by the conditions of synthesis: the nature of  the solvent (basicity, polarity, the temperature and SO2:L ratio in the reaction medium. The stoichiometry of SO2*nL molecular complexes depends on ligand denticity, as well as its  ability to H-bonding. The reaction of the sulfur oxide (IV with organic bases can give S←N and S←O complexes. With the increase of the value of base proton affinity the decrease ΔrSN values has been marked. Characteristic parameter Δr SN = r SN – a1(rS+ rN (where rSNis the S←N donor-acceptor bond length has been determined by microwave spectroscopy and X-ray analysis, rSand rNwere the tabulated values of the homopolar covalent radii of sulphur and nitrogen heteroatoms. The dependence of formation enthalpy of molecular complexes of basic amines and spectral characteristics has been noted; enthalpy-entropy compensation for S←N and S←O complex-es has been stated. Despite the limited experimental data on the thermodynamics of complex formation and the lengths of donor-acceptor bonds for the same compounds it has been found bond S←N strength in SO2 molecular complexes to depend on the intrinsic value of ΔrSN. The contribution of van der Waals forces and charge transfer forces to the formation of molecular complexes of sulphur dioxide has been stated.

Simultaneous quantification of dissolved organic carbon fractions and copper complexation using solid-phase extraction

International Nuclear Information System (INIS)

McElmurry, Shawn P.; Long, David T.; Voice, Thomas C.

2010-01-01

Trace metal cycling in natural waters is highly influenced by the amount and type of dissolved organic C (DOC). Although determining individual species of DOC is unrealistic, there has been success in classifying DOC by determining operationally defined fractions. However, current fractionation schemes do not allow for the simultaneous quantification of associated trace metals. Using operational classifications, a scheme was developed to fractionate DOC based on a set of seven solid-phase extraction (SPE) cartridges. The cartridges isolated fractions based on a range of specific mechanisms thought to be responsible for DOC aggregation in solution, as well as molecular weight. The method was evaluated to determine if it can identify differences in DOC characteristics, including differences in Cu-DOC complexation. Results are that: (1) cartridge blanks were low for both DOC and Cu, (2) differences are observed in the distribution of DOC amongst the fractions from various sources that are consistent with what is known about the DOC materials and the mechanisms operative for each cartridge, (3) when present as a free cation, Cu was not retained by non-cationic cartridges allowing the method to be used to assess Cu binding, (4) the capability of the method to provide quantitative assessment of Cu-DOC complexation was demonstrated for a variety of DOC standards, (5) Cu was found to preferentially bind with high molecular weight fractions of DOC, and (6) estimated partitioning coefficients and conditional binding constants for Cu were similar to those reported elsewhere. The method developed describes DOC characteristics based on specific bonding mechanisms (hydrogen, donor-acceptor, London dispersion, and ionic bonding) while simultaneously quantifying Cu-DOC complexation. The method provides researchers a means of describing not only the extent of DOC complexation but also how that complex will be behave in natural waters.

An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System

KAUST Repository

Kadoura, Ahmad Salim; Salama, Amgad; Sun, Shuyu; Sherik, Abdelmounam

2013-01-01

In this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique

Proceedings of the Workshop on Recent Developments in Organic NMR

International Nuclear Information System (INIS)

1986-01-01

Some works about application of nuclear magnetic resonance in several aspects are presented. Some structures of effects caused by organic materials in the solid state are shown. The nuclear magnetic resonance characterization in different types of products and determinations of molecular structures are studied. (M.J.C.) [pt

Selective Dispersive Solid Phase Extraction of Ser-traline Using Surface Molecularly Imprinted Polymer Grafted on SiO2/Graphene Oxide

Directory of Open Access Journals (Sweden)

Faezeh Khalilian

2017-01-01

Full Text Available A surface molecularly imprinted dispersive solid phase extraction coupled with liquid chromatography–ultraviolet detection is proposed as a selective and fast clean-up technique for the determination of sertraline in biological sample. Surface sertraline-molecular imprinted polymer was grafted and synthesized on the SiO2/graphene oxide surface. Firstly SiO2 was coated on synthesized graphene oxide sheet using sol-gel technique. Prior to polymerization, the vinyl group was incorporated on to the surface of SiO2/graphene oxide to direct selective polymerization on the surface. Methacrylic acid, ethylene glycol dimethacrylate and ethanol were used as monomer, cross-linker and progen, respectively. Non-imprinted polymer was also prepared for comparing purposes. The properties of the molecular imprinted polymer were characterized using field emission-scanning electron microscopy and Fourier transform infrared spectroscopy methods. The surface molecular imprinted polymer was utilized as an adsorbent of dispersive solid phase extraction for separation and preconcentration of sertraline. The effects of the different parameters influencing the extraction efficiency, such as sample pH were investigated and optimized. The specificity of the molecular imprinted polymer over the non-imprinted polymer was examined in absence and presence of competitive drugs. Sertraline calibration curve showed linearity in the ranges 1–500 µg L-1. The limits of detection and quantification under optimized conditions were obtained 0.2 and 0.5 µg L-1. The within-day and between-day relative standard deviations (n=3 were 4.3 and 7.1%, respectively. Furthermore, the relative recoveries for spiked biological samples were above 92%.

Building inorganic supramolecular architectures using principles adopted from the organic solid state

Directory of Open Access Journals (Sweden)

Marijana Đaković

2018-01-01

Full Text Available In order to develop transferable and practical avenues for the assembly of coordination complexes into architectures with specific dimensionality, a strategy utilizing ligands capable of simultaneous metal coordination and self-complementary hydrogen bonding is presented. The three ligands used, 2(1H-pyrazinone, 4(3H-pyrimidinone and 4(3H-quinazolinone, consistently deliver the required synthetic vectors in a series of CdII coordination polymers, allowing for reproducible supramolecular synthesis that is insensitive to the different steric and geometric demands from potentially disruptive counterions. In all nine crystallographically characterized compounds presented here, directional intermolecular N—H...O hydrogen bonds between ligands on adjacent complex building blocks drive the assembly and orientation of discrete building blocks into largely predictable topologies. Furthermore, whether the solids are prepared from solution or through liquid-assisted grinding, the structural outcome is the same, thus emphasizing the robustness of the synthetic protocol. The details of the molecular recognition events that take place in this series of compounds have been clearly delineated and rationalized in the context of calculated molecular electrostatic potential surfaces.

Evaluation of alginate microspheres for mesenchymal stem cell engraftment on solid organ

OpenAIRE

Trouche, E.; Girod Fullana, S.; Mias, C.; Ceccaldi, C.; Tortosa, F.; Seguelas, M. H.; Calise, D.; Parini, A.; Cussac, D.; Sallerin, B.

2010-01-01

Mesenchymal stem cells (MSCs) may be used as a cell source for cell therapy of solid organs due to their differentiation potential and paracrine effect. Nevertheless, optimization of MSC-based therapy needs to develop alternative strategies to improve cell administration and efficiency. One option is the use of alginate microencapsulation, which presents an excellent biocompatibility and an in vivo stability. As MSCs are hypoimmunogenic, it was conceivable to produce microparticles with [algi...

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams

Science.gov (United States)

Schieber, Natalie P.; Dybeck, Eric C.; Shirts, Michael R.

2018-04-01

Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of semiconductors. Predicting the most stable crystalline form at a given temperature and pressure requires determining the crystalline form with the lowest relative Gibbs free energy. Effective computational prediction of the most stable polymorph could save significant time and effort in the design of novel molecular crystalline solids or predict their behavior under new conditions. In this study, we introduce a new approach using multistate reweighting to address the problem of determining solid-solid phase diagrams and apply this approach to the phase diagram of solid benzene. For this approach, we perform sampling at a selection of temperature and pressure states in the region of interest. We use multistate reweighting methods to determine the reduced free energy differences between T and P states within a given polymorph and validate this phase diagram using several measures. The relative stability of the polymorphs at the sampled states can be successively interpolated from these points to create the phase diagram by combining these reduced free energy differences with a reference Gibbs free energy difference between polymorphs. The method also allows for straightforward estimation of uncertainties in the phase boundary. We also find that when properly implemented, multistate reweighting for phase diagram determination scales better with the size of the system than previously estimated.

Experimental and theoretical studies on the gas/solid/gas transformation cycle in extraterrestrial environments

Science.gov (United States)

Cottin, Hervé; Gazeau, Marie-Claire; Chaquin, Patrick; Raulin, François; Bénilan, Yves

2001-12-01

The ubiquity of molecular material in the universe, from hydrogen to complex organic matter, is the result of intermixed physicochemical processes that have occurred throughout history. In particular, the gas/solid/gas phase transformation cycle plays a key role in chemical evolution of organic matter from the interstellar medium to planetary systems. This paper focuses on two examples that are representative of the diversity of environments where such transformations occur in the Solar System: (1) the photolytic evolution from gaseous to solid material in methane containing planetary atmospheres and (2) the degradation of high molecular weight compounds into gas phase molecules in comets. We are currently developing two programs which couple experimental and theoretical studies. The aim of this research is to provide data necessary to build models in order to better understand (1) the photochemical evolution of Titan's atmosphere, through a laboratory program to determine quantitative spectroscopic data on long carbon chain molecules (polyynes) obtained in the SCOOP program (French acronym for Spectroscopy of Organic Compounds Oriented for Planetology), and (2) the extended sources in comets, through a laboratory program of quantitative studies of photochemical and thermal degradation processes on relevant polymers (e.g., Polyoxymethylene) by the SEMAPhOrE Cometaire program (French acronym for Experimental Simulation and Modeling Applied to Organic Chemistry in Cometary Environment).

Polymorphism in molecular solids: an extraordinary system of red, orange, and yellow crystals.

Science.gov (United States)

Yu, Lian

2010-09-21

Diamond and graphite are polymorphs of each other: they have the same composition but different structures and properties. Many other substances exhibit polymorphism: inorganic and organic, natural and manmade. Polymorphs are encountered in studies of crystallization, phase transition, materials synthesis, and biomineralization and in the manufacture of specialty chemicals. Polymorphs can provide valuable insights into crystal packing and structure-property relationships. 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, known as ROY for its red, orange, and yellow crystals, has seven polymorphs with solved structures, the largest number in the Cambridge Structural Database. First synthesized by medicinal chemists, ROY has attracted attention from solid-state chemists because it demonstrates the remarkable diversity possible in organic solids. Many structures of ROY polymorphs and their thermodynamic properties are known, making ROY an important model system for testing computational models. Though not the most polymorphic substance on record, ROY is extraordinary in that many of its polymorphs can crystallize simultaneously from the same liquid and are kinetically stable under the same conditions. Studies of ROY polymorphs have revealed a new crystallization mechanism that invalidates the common view that nucleation defines the polymorph of crystallization. A slow-nucleating polymorph can still dominate the product if it grows rapidly and nucleates on another polymorph. Studies of ROY have also helped understand a new, surprisingly fast mode of crystal growth in organic liquids cooled to the glass transition temperature. This growth mode exists only for those polymorphs that have more isotropic, and perhaps more liquid-like, packing. The rich polymorphism of ROY results from a combination of favorable thermodynamics and kinetics. Not only must there be many polymorphs of comparable energies or free energies, many polymorphs must be kinetically stable and

BIOREMEDIATION FOR ACID MINE DRAINAGE: ORGANIC SOLID WASTE AS CARBON SOURCES FOR SULFATE-REDUCING BACTERIA: A REVIEW

Directory of Open Access Journals (Sweden)

I. N. Jamil

2013-12-01

Full Text Available Biological sulfate reduction has been slowly replacing chemical unit processes to treat acid mine drainage (AMD. Bioremediations for AMD treatment are favored due to their low capital and maintenance cost. This paper describes the available AMD treatment, current SRB commercialization such as THIOPAQ® and BioSulphide® technologies, and also the factors and limitations faced. THIOPAQ® and BioSulphide® technologies use expensive carbon sources such as hydrogen as the electron donor. This paper discusses the possibility of organic solid waste as an alternative substrate as it is cheaper and abundant. A possible AMD treatment system setup was also proposed to test the efficiency of sulfate-reducing bacteria utilizing organic solid substrate.

Solid electrolytes

Science.gov (United States)

Abraham, Kuzhikalail M.; Alamgir, Mohamed

1993-06-15

This invention pertains to Li ion (Li.sup.+) conductive solid polymer electrolytes composed of solvates of Li salts immobilized (encapsulated) in a solid organic polymer matrix. In particular, this invention relates to solid polymer electrolytes derived by immobilizing complexes (solvates) formed between a Li salt such as LiAsF.sub.6, LiCF.sub.3 SO.sub.3 or LiClO.sub.4 and a mixture of aprotic organic solvents having high dielectric constants such as ethylene carbonate (EC) (dielectric constant=89.6) and propylene carbonate (PC) (dielectric constant=64.4) in a polymer matrix such as polyacrylonitrile, poly(tetraethylene glycol diacrylate), or poly(vinyl pyrrolidinone).

Sensing signatures mediated by chemical structure of molecular solids in laser-induced plasmas.

Science.gov (United States)

Serrano, Jorge; Moros, Javier; Laserna, J Javier

2015-03-03

Laser ablation of organic compounds has been investigated for almost 30 years now, either in the framework of pulse laser deposition for the assembling of new materials or in the context of chemical sensing. Various monitoring techniques such as atomic and molecular fluorescence, time-of-flight mass spectrometry, and optical emission spectroscopy have been used for plasma diagnostics in an attempt to understand the spectral signature and potential origin of gas-phase ions and fragments from organic plasmas. Photochemical and photophysical processes occurring within these systems are generally much more complex than those suggested by observation of optical emission features. Together with laser ablation parameters, the structural and chemical-physical properties of molecules seem to be closely tied to the observed phenomena. The present manuscript, for the first time, discusses the role of molecular structure in the optical emission of organic plasmas. Factors altering the electronic distribution within the organic molecule have been found to have a direct impact on its ensuing optical emissions. The electron structure of an organic molecule, resulting from the presence, nature, and position of its atoms, governs the breakage of the molecule and, as a result, determines the extent of atomization and fragmentation that has proved to directly impact the emissions of CN radicals and C2 dimers. Particular properties of the molecule respond more positively depending on the laser irradiation wavelength, thereby redirecting the ablation process through photochemical or photothermal decomposition pathways. It is of paramount significance for chemical identification purposes how, despite the large energy stored and dissipated by the plasma and the considerable number of transient species formed, the emissions observed never lose sight of the original molecule.

Possible interactions between recirculated landfill leachate and the stabilized organic fraction of municipal solid waste.

Science.gov (United States)

Calabrò, Paolo S; Mancini, Giuseppe

2012-05-01

The stabilized organic fraction of municipal solid waste (SOFMSW) is a product of the mechanical/biological treatment (MBT) of mixed municipal solid waste (MMSW). SOFMSW is considered a 'grey' compost and the presence of pollutants (particularly heavy metals) and residual glass and plastic normally prevents agricultural use, making landfills the typical final destination for SOFMSW. Recirculation of leachate in landfills can be a cost-effective management option, but the long-term sustainability of such a practice must be verified. Column tests were carried out to examine the effect of SOFMSW on leachate recirculation. The results indicate that organic matter may be biologically degraded and metals (copper and zinc) are effectively entrapped through a combination of physical (adsorption), biological (bacterial sulfate reduction), and chemical (precipitation of metal sulfides) processes, while other chemicals (i.e. ammonia nitrogen and chloride) are essentially unaffected by filtration through SOFMSW.

Molecular dynamic simulations of the sputtering of multilayer organic systems

CERN Document Server

Postawa, Z; Piaskowy, J; Krantzman, K; Winograd, N; Garrison, B J

2003-01-01

Sputtering of organic overlayers has been modeled using molecular dynamics computer simulations. The investigated systems are composed of benzene molecules condensed into one, two and three layers on an Ag left brace 1 1 1 right brace surface. The formed organic overlayers were bombarded with 4 keV Ar projectiles at normal incidence. The development of the collision cascade in the organic overlayer was investigated. The sputtering yield, mass, internal and kinetic energy distributions of ejected particles have been analyzed as a function of the thickness of the organic layer. The results show that all emission characteristics are sensitive to the variation of layer thickness. Although most of the ejected intact benzene molecules originate from the topmost layer, the emission of particles located initially in second and third layers is significant. The analysis indicates that the metallic substrate plays a dominant role in the ejection of intact organic molecules.

"Liquid-liquid-solid"-type superoleophobic surfaces to pattern polymeric semiconductors towards high-quality organic field-effect transistors.

Science.gov (United States)

Wu, Yuchen; Su, Bin; Jiang, Lei; Heeger, Alan J

2013-12-03

Precisely aligned organic-liquid-soluble semiconductor microwire arrays have been fabricated by "liquid-liquid-solid" type superoleophobic surfaces directed fluid drying. Aligned organic 1D micro-architectures can be built as high-quality organic field-effect transistors with high mobilities of >10 cm(2) ·V(-1) ·s(-1) and current on/off ratio of more than 10(6) . All these studies will boost the development of 1D microstructures of organic semiconductor materials for potential application in organic electronics. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

KIR and HLA interactions are associated with control of primary CMV infection in solid organ transplant recipients.

Science.gov (United States)

van Duin, D; Avery, R K; Hemachandra, S; Yen-Lieberman, B; Zhang, A; Jain, A; Butler, R S; Barnard, J; Schold, J D; Fung, J; Askar, M

2014-01-01

Cytomegalovirus (CMV) infection remains a major source of morbidity and mortality in solid organ transplant recipients. Killer immunoglobulin-like receptors(KIR) are genetically polymorphic natural killer(NK) cell receptors important in antiviral responses. A retrospective, single-center cohort study was performed to study the interaction of KIR genotype and primary control of CMV infection after transplantation.Time to first CMV viremia was determined for a cohort of 531 CMV serology donor positive/recipient negative solid organ transplant recipients. Of the KIR genes,KIR2DL3 and KIR2DS2 were most strongly associated with time to CMV viremia in random survival forest analysis. As KIR2DL3 and KIR2DS2 both interact with HLA-C1, these interactions were evaluated. Seventy six recipients were found to be positive for both KIR2DL3 and KIR2DS2 and expressed only HLA-C1 antigens in both recipient and donor. These patients had a substantially reduced hazard of CMV viremia in the first year after solid organ transplantation (hazard ratio 0.44, 95% CI 0.27–0.72, p=0.0012). In KIR2DL3+/KIR2DS2+/HLA-C1/1 recipients who received an organ from a non-C1/1 donor, this protective effect was not observed. These results improve our understanding of human NK cell function in primary CMV infection after transplant.

Amorphization of Molecular Liquids of Pharmaceutical Drugs by Acoustic Levitation

Directory of Open Access Journals (Sweden)

C. J. Benmore

2011-08-01

Full Text Available It is demonstrated that acoustic levitation is able to produce amorphous forms from a variety of organic molecular compounds with different glass forming abilities. This can lead to enhanced solubility for pharmaceutical applications. High-energy x-ray experiments show that several viscous gels form from saturated pharmaceutical drug solutions after 10–20 min of levitation at room temperature, most of which can be frozen in solid form. Laser heating of ultrasonically levitated drugs can also result in the vitrification of molecular liquids, which is not attainable using conventional amorphization methods.

Treatment aerobic conjugate of sludges of septic tanks and household organic solid wastes

Directory of Open Access Journals (Sweden)

Wanderson Barbosa da Silva Feitosa

2009-12-01

Full Text Available It was aimed at to evaluate the co-composting as technological alternative to the treatment of sludges of septic tanks with household organic solid wastes originating from cities of small and medium loads. The sludges and the domiciliary organic solid waste were collected in Cabaceiras, Caraúbas and Queimadas, state of Paraíba. The experiment consisted of four treatments with three repetitions, totaling 12 reactors, of cylindrical configuration in polyethylene of 100 L of capacity. Each reactor was fed with 50 kg substratum with variable composition in function of the sludge fraction: 0%, 10%, 20% and 30%. The manual turning was accomplished three times a week and the temperature was monitored daily. The total destruction of helminth eggs in period differentiated in function of the sludges fraction (14, 28, 35 and 63 days and the medium transformation of 54.1% of sludges in biosolids class A and class B, with favorable characteristics to the use in agricultural cultures in 91 days, expressed the viability of the treatment for co-composting of sludges of tanks septic multichamber of collective use for the cities of small and medium load.

Bulk Inclusions of Pyridazine-Based Molecular Rotors in Tris(o-phenylenedioxy)cyclotriphosphazene (TPP)

Czech Academy of Sciences Publication Activity Database

Dron, P. I.; Zhao, K.; Kaleta, Jiří; Shen, Y.; Wen, J.; Shoemaker, R. K.; Rogers, C. T.; Michl, Josef

2016-01-01

Roč. 26, č. 31 (2016), s. 5718-5732 ISSN 1616-301X EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Institutional support: RVO:61388963 Keywords : dielectric spectroscopy * inclusion compounds * molecular rotors * pyridazine * solid-state NMR Subject RIV: CC - Organic Chemistry Impact factor: 12.124, year: 2016

Performance of A Horizontal Cylinder Type Rotary Dryer for Drying Process ofOrganic Compost from Solid Waste Cocoa Pod

Directory of Open Access Journals (Sweden)

Sukrisno Widyotomo

2008-07-01

Full Text Available Cocoa pod husk is the bigest component of cocoa pod, about 70% of total ht of mature pod, and to potentially used as organic compost source. Poten tial solid waste of cocoa pod husk from a cocoa processing centre is about 15— 22 m3/ha/year. A cocoa plantation needs about 20—30 ton/ha/year of organic matters. One of important steps in compos processing technology of cocoa pod solid waste is drying process. Organic compost with 20% moisture content is more easy in handling, application, storage and distribution. Indonesian Coffee and Cocoa Research Institute has designed and tested a horizontal cylinder type rotary dryer for drying process of organic compos from solid waste cocoa pod with kerosene burner as energy sources. The objective of this research is to study performance of a horizontal cylinder type rotary dryer using kerosene burner as energy source for drying process of organic compost from solid waste cocoa pod. The material used was solid waste cocoa pod with 70—75% moisture content (wet basis, 70% size particle larger than 4.76 mm, and 30% size particle less than 4.76 mm, 690—695 kg/m3 bulk density. Drying process temperatures treatment were 60OC, 80OC, and 100OC, and cylinder rotary speed treatments were 7 rpm, 10 rpm, dan 16 rpm. The results showed that dryer had capacity about 102—150 kg/h depend on drying temperature and cylinder rotary speed. Optimum operation condition at 100OC drying temperature, and 10 rpm cylinder rotary speed with drying time to reach final moisture content of 20% was 1,6 h, capacity 136,14 kg/ h, bulk density 410 kg/m3, porocity 45,15%, kerosene consumption as energy source was 2,57 l/h, and drying efficiency 68,34%. Key words : cocoa, drying, rotary dryer, compost, waste

Molecularly imprinted solid-phase extraction of glutathione from urine samples

International Nuclear Information System (INIS)

Song, Renyuan; Hu, Xiaoling; Guan, Ping; Li, Ji; Zhao, Na; Wang, Qiaoli

2014-01-01

Molecularly imprinted polymer (MIP) particles for glutathione were synthesized through iniferter-controlled living radical precipitation polymerization (IRPP) under ultraviolet radiation at ambient temperature. Static adsorption, solid-phase extraction, and high-performance liquid chromatography were carried out to evaluate the adsorption properties and selective recognition characteristics of the polymers for glutathione and its structural analogs. The obtained IRPP-MIP particles exhibited a regularly spherical shape, rapid binding kinetics, high imprinting factor, and high selectivity compared with the MIP particles prepared using traditional free-radical precipitation polymerization. The selective separation and enrichment of glutathione from the mixture of glycyl-glycine and glutathione disulfide could be achieved on the IRPP-MIP cartridge. The recoveries of glutathione, glycyl-glycine, and glutathione disulfide were 95.6% ± 3.65%, 29.5% ± 1.26%, and 49.9% ± 1.71%, respectively. The detection limit (S/N = 3) of glutathione was 0.5 mg·L −1 . The relative standard deviations (RSDs) for 10 replicate detections of 50 mg·L −1 of glutathione were 5.76%, and the linear range of the calibration curve was 0.5 mg·L −1 to 200 mg·L −1 under optimized conditions. The proposed approach was successfully applied to determine glutathione in spiked human urine samples with recoveries of 90.24% to 96.20% and RSDs of 0.48% to 5.67%. - Highlights: • Imprinted polymer particles were prepared by IRPP at ambient temperature. • High imprinting factor, high selectivity, and rapid binding kinetics were achieved. • Selective solid-phase extraction of glutathione from human urine samples

A novel hybrid metal-organic framework-polymeric monolith for solid-phase microextraction.

Science.gov (United States)

Lin, Chen-Lan; Lirio, Stephen; Chen, Ya-Ting; Lin, Chia-Her; Huang, Hsi-Ya

2014-03-17

This study describes the fabrication of a novel hybrid metal-organic framework- organic polymer (MOF-polymer) for use as a stationary phase in fritless solid-phase microextraction (SPME) for validating analytical methods. The MOF-polymer was prepared by using ethylene dimethacrylate (EDMA), butyl methacrylate (BMA), and an imidazolium-based ionic liquid as porogenic solvent followed by microwave-assisted polymerization with the addition of 25 % MOF. This novel hybrid MOF-polymer was used to extract penicillin (penicillin G, penicillin V, oxacillin, cloxacillin, nafcillin, dicloxacillin) under different conditions. Quantitative analysis of the extracted penicillin samples using the MOF-organic polymer for SPME was conducted by using capillary electrochromatography (CEC) coupled with UV analysis. The penicillin recovery was 63-96.2 % with high reproducibility, sensitivity, and reusability. The extraction time with the proposed fabricated SPME was only 34 min. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Drop Printing of Pharmaceuticals: Effect of Molecular Weight on PEG Coated-Naproxen/PEG3350 Solid Dispersions.

Science.gov (United States)

Hsu, Hsin-Yun; Toth, Scott; Simpson, Garth J; Harris, Michael T

2015-12-01

Solid dispersions have been used to enhance the bioavailability of poorly water-soluble active pharmaceutical ingredients (APIs). However, the solid state phase, compositional uniformity, and scale-up problems are issues that need to be addressed. To allow for highly controllable products, the Drop Printing (DP) technique can provide precise dosages and predictable compositional uniformity of APIs in two/three dimensional structures. In this study, DP was used to prepare naproxen (NAP)/polyethylene glycol 3350 (PEG3350) solid dispersions with PEG coatings of different molecular weights (MW). A comparison of moisture-accelerated crystallization inhibition by different PEG coatings was assessed. Scanning electron microscopy (SEM), second harmonic generation (SHG) microscopy, and differential scanning calorimetry (DSC) analysis were performed to characterize the morphology and quantify the apparent crystallinity of NAP within the solid dispersions. Thermogravimetric analysis (TGA) was employed to measure the water content within each sample. The results suggest that the moisture-accelerated crystallization inhibition capability of the PEG coatings increased with increasing MW of the PEG coating. Besides, to demonstrate the flexibility of DP technology on manufacturing formulation, multilayer tablets with different PEG serving as barrier layers were also constructed, and their dissolution behavior was examined. By applying DP and appropriate materials, it is possible to design various carrier devices used to control the release dynamics of the API.

The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation.

Science.gov (United States)

Ruggiero, Michael T; Krynski, Marcin; Kissi, Eric Ofosu; Sibik, Juraj; Markl, Daniel; Tan, Nicholas Y; Arslanov, Denis; van der Zande, Wim; Redlich, Britta; Korter, Timothy M; Grohganz, Holger; Löbmann, Korbinian; Rades, Thomas; Elliott, Stephen R; Zeitler, J Axel

2017-11-15

The fundamental origins surrounding the dynamics of disordered solids near their characteristic glass transitions continue to be fiercely debated, even though a vast number of materials can form amorphous solids, including small-molecule organic, inorganic, covalent, metallic, and even large biological systems. The glass-transition temperature, T g , can be readily detected by a diverse set of techniques, but given that these measurement modalities probe vastly different processes, there has been significant debate regarding the question of why T g can be detected across all of them. Here we show clear experimental and computational evidence in support of a theory that proposes that the shape and structure of the potential-energy surface (PES) is the fundamental factor underlying the glass-transition processes, regardless of the frequency that experimental methods probe. Whilst this has been proposed previously, we demonstrate, using ab initio molecular-dynamics (AIMD) simulations, that it is of critical importance to carefully consider the complete PES - both the intra-molecular and inter-molecular features - in order to fully understand the entire range of atomic-dynamical processes in disordered solids. Finally, we show that it is possible to utilise this dependence to directly manipulate and harness amorphous dynamics in order to control the behaviour of such solids by using high-powered terahertz pulses to induce crystallisation and preferential crystal-polymorph growth in glasses. Combined, these findings provide compelling evidence that the PES landscape, and the corresponding energy barriers, are the ultimate controlling feature behind the atomic and molecular dynamics of disordered solids, regardless of the frequency at which they occur.

Vacuum ultra-violet and electron energy loss spectroscopy of gaseous and solid organic compounds

International Nuclear Information System (INIS)

Koch, E.E.; Otto, A.

1976-01-01

The experimental arrangements used by the authors for the study of optical vacuum ultra-violet and electron energy loss spectra of organic compounds are described and some theoretical aspects of studies of higher excited states are considered. Results for alkanes, benzene, naphthalene, anthracene and some more complex hydrocarbons are reviewed. Recent results obtained by reflection and electron energy loss spectroscopy for single crystals of anthracene are included and their relevance for gas phase work as well as for the understanding of exciton effects in organic solids is described. (author)

Validation of systems biology derived molecular markers of renal donor organ status associated with long term allograft function.

Science.gov (United States)

Perco, Paul; Heinzel, Andreas; Leierer, Johannes; Schneeberger, Stefan; Bösmüller, Claudia; Oberhuber, Rupert; Wagner, Silvia; Engler, Franziska; Mayer, Gert

2018-05-03

Donor organ quality affects long term outcome after renal transplantation. A variety of prognostic molecular markers is available, yet their validity often remains undetermined. A network-based molecular model reflecting donor kidney status based on transcriptomics data and molecular features reported in scientific literature to be associated with chronic allograft nephropathy was created. Significantly enriched biological processes were identified and representative markers were selected. An independent kidney pre-implantation transcriptomics dataset of 76 organs was used to predict estimated glomerular filtration rate (eGFR) values twelve months after transplantation using available clinical data and marker expression values. The best-performing regression model solely based on the clinical parameters donor age, donor gender, and recipient gender explained 17% of variance in post-transplant eGFR values. The five molecular markers EGF, CD2BP2, RALBP1, SF3B1, and DDX19B representing key molecular processes of the constructed renal donor organ status molecular model in addition to the clinical parameters significantly improved model performance (p-value = 0.0007) explaining around 33% of the variability of eGFR values twelve months after transplantation. Collectively, molecular markers reflecting donor organ status significantly add to prediction of post-transplant renal function when added to the clinical parameters donor age and gender.

Everolimus: a review of its pharmacologic properties and use in solid organ transplantation

OpenAIRE

Huiras, Paul; Gabardi, Steven

2011-01-01

The aim of this review article is to review the pharmacology, pharmacokinetics, efficacy and safety of everolimus. Primary literature was obtained via MEDLINE. Studies and abstracts evaluating everolimus in solid organ transplantation were considered for evaluation. English-language studies and abstracts only were selected for inclusion. Everolimus, a proliferation signal inhibitor that prevents growth factor-induced cell proliferation, is effective in reducing the incidence of acute rejectio...

Ultrahigh Density Array of Vertically Aligned Small-molecular Organic Nanowires on Arbitrary Substrates

Science.gov (United States)

Starko-Bowes, Ryan; Pramanik, Sandipan

2013-01-01

In recent years π-conjugated organic semiconductors have emerged as the active material in a number of diverse applications including large-area, low-cost displays, photovoltaics, printable and flexible electronics and organic spin valves. Organics allow (a) low-cost, low-temperature processing and (b) molecular-level design of electronic, optical and spin transport characteristics. Such features are not readily available for mainstream inorganic semiconductors, which have enabled organics to carve a niche in the silicon-dominated electronics market. The first generation of organic-based devices has focused on thin film geometries, grown by physical vapor deposition or solution processing. However, it has been realized that organic nanostructures can be used to enhance performance of above-mentioned applications and significant effort has been invested in exploring methods for organic nanostructure fabrication. A particularly interesting class of organic nanostructures is the one in which vertically oriented organic nanowires, nanorods or nanotubes are organized in a well-regimented, high-density array. Such structures are highly versatile and are ideal morphological architectures for various applications such as chemical sensors, split-dipole nanoantennas, photovoltaic devices with radially heterostructured "core-shell" nanowires, and memory devices with a cross-point geometry. Such architecture is generally realized by a template-directed approach. In the past this method has been used to grow metal and inorganic semiconductor nanowire arrays. More recently π-conjugated polymer nanowires have been grown within nanoporous templates. However, these approaches have had limited success in growing nanowires of technologically important π-conjugated small molecular weight organics, such as tris-8-hydroxyquinoline aluminum (Alq3), rubrene and methanofullerenes, which are commonly used in diverse areas including organic displays, photovoltaics, thin film transistors

Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

DEFF Research Database (Denmark)

Wedberg, Nils Hejle Rasmus Ingemar; Abildskov, Jens; Peters, Günther H.J.

2012-01-01

In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method...... relies on determining the water content of the bulk phase and uses a combination of Kirkwood−Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents...

Design and Control of Cooperativity in Spin-Crossover in Metal–Organic Complexes: A Theoretical Overview

Directory of Open Access Journals (Sweden)

Hrishit Banerjee

2017-07-01

Full Text Available Metal organic complexes consisting of transition metal centers linked by organic ligands, may show bistability which enables the system to be observed in two different electronic states depending on external condition. One of the spectacular examples of molecular bistability is the spin-crossover phenomena. Spin-Crossover (SCO describes the phenomena in which the transition metal ion in the complex under the influence of external stimuli may show a crossover between a low-spin and high-spin state. For applications in memory devices, it is desirable to make the SCO phenomena cooperative, which may happen with associated hysteresis effect. In this respect, compounds with extended solid state structures containing metal ions connected by organic spacer linkers like linear polymers, coordination network solids are preferred candidates over isolated molecules or molecular assemblies. The microscopic understanding, design and control of mechanism driving cooperativity, however, are challenging. In this review we discuss the recent theoretical progress in this direction.

Role of Molecular Weight on the Mechanical Device Properties of Organic Polymer Solar Cells

KAUST Repository

Bruner, Christopher; Dauskardt, Reinhold

2014-01-01

important implications for long-Term reliability, manufacturing, and future applications of electronic organic thin films. In this work, we show that the molecular weight rr-P3HT in organic solar cells can also significantly change the internal cohesion

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

Science.gov (United States)

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

Effects of dissolved organic matter (DOM) sources and nature of solid extraction sorbent on recoverable DOM composition: Implication into potential lability of different compound groups.

Science.gov (United States)

Chen, Meilian; Kim, Sunghwan; Park, Jae-Eun; Kim, Hyun Sik; Hur, Jin

2016-07-01

Noting the source-dependent properties of dissolved organic matter (DOM), this study explored the recoverable compounds by solid phase extraction (SPE) of two common sorbents (C18 and PPL) eluted with methanol solvent for contrasting DOM sources via fluorescence excitation-emission matrix coupled with parallel factor analysis (EEM-PARAFAC) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). Fresh algae and leaf litter extracts DOM, one riverine DOM, and one upstream lacustrine DOM were selected for the comparison. C18 sorbent was generally found to extract more diverse molecular formula, relatively higher molecular weight, and more heteroatomic DOM compounds within the studied mass range than PPL sorbent except for the leaf litter extract. Even with the same sorbent, the main molecular features of the two end member DOM were distributed on different sides of the axes of a multivariate ordination, indicating the source-dependent characteristics of the recoverable compounds by the sorbents. In addition, further examination of the molecular formula uniquely present in the two end members and the upstream lake DOM suggested that proteinaceous, tannin-like, and heteroatomic DOM constituents might be potential compound groups which are labile and easily degraded during their mobilization into downstream watershed. This study provides new insights into the sorbent selectivity of DOM from diverse sources and potential lability of various compound groups.

Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules.

Science.gov (United States)

Salzmann, Ingo; Heimel, Georg; Oehzelt, Martin; Winkler, Stefanie; Koch, Norbert

2016-03-15

Today's information society depends on our ability to controllably dope inorganic semiconductors, such as silicon, thereby tuning their electrical properties to application-specific demands. For optoelectronic devices, organic semiconductors, that is, conjugated polymers and molecules, have emerged as superior alternative owing to the ease of tuning their optical gap through chemical variability and their potential for low-cost, large-area processing on flexible substrates. There, the potential of molecular electrical doping for improving the performance of, for example, organic light-emitting devices or organic solar cells has only recently been established. The doping efficiency, however, remains conspicuously low, highlighting the fact that the underlying mechanisms of molecular doping in organic semiconductors are only little understood compared with their inorganic counterparts. Here, we review the broad range of phenomena observed upon molecularly doping organic semiconductors and identify two distinctly different scenarios: the pairwise formation of both organic semiconductor and dopant ions on one hand and the emergence of ground state charge transfer complexes between organic semiconductor and dopant through supramolecular hybridization of their respective frontier molecular orbitals on the other hand. Evidence for the occurrence of these two scenarios is subsequently discussed on the basis of the characteristic and strikingly different signatures of the individual species involved in the respective doping processes in a variety of spectroscopic techniques. The critical importance of a statistical view of doping, rather than a bimolecular picture, is then highlighted by employing numerical simulations, which reveal one of the main differences between inorganic and organic semiconductors to be their respective density of electronic states and the doping induced changes thereof. Engineering the density of states of doped organic semiconductors, the Fermi

Metastable Innershell Molecular State (MIMS II: K-shell X-ray satellites in heavy ion impact on solids

Directory of Open Access Journals (Sweden)

Young K. Bae

2014-01-01

Full Text Available Metastable Innershell Molecular State (MIMS, an innershell-bound ultra-high-energy molecule, was previously proposed to explain a ∼40% efficiency of soft-X-ray generation in ∼0.05 keV/amu nanoparticle impact on solids. Here, the MIMS model has been extended and applied to interpreting the experimental K-shell X-ray satellite spectra for more than 40 years in keV-MeV/amu heavy-ion impact on solids. The binding energies of the K-shell MIMS of elements from Al to Ti were determined to be 80–200 eV. The successful extension of the model to the K-shell MIMS confirms that all elements in the periodic table and their combinations are subjected to the MIMS formation.

Molecular Determinants of Dissolved Organic Matter Reactivity in Lake Water

Directory of Open Access Journals (Sweden)

Alina Mostovaya

2017-12-01

Full Text Available Lakes in the boreal region have been recognized as the biogeochemical hotspots, yet many questions regarding the regulators of organic matter processing in these systems remain open. Molecular composition can be an important determinant of dissolved organic matter (DOM fate in freshwater systems, but many aspects of this relationship remain unclear due to the complexity of DOM and its interactions in the natural environment. Here, we combine ultrahigh resolution mass spectrometry (FT-ICR-MS with kinetic modeling of decay of >1,300 individual DOM molecular formulae identified by mass spectrometry, to evaluate the role of specific molecular characteristics in decomposition of lake water DOM. Our data is derived from a 4 months microbial decomposition experiment, carried out on water from three Swedish lakes, with the set-up including natural lake water, as well as the lake water pretreated with UV light. The relative decay rate of every molecular formula was estimated by fitting a single exponential model to the change in FT-ICR-MS signal intensities over decomposition time. We found a continuous range of exponential decay coefficients (kexp within different groups of compounds and show that for highly unsaturated and phenolic compounds the distribution of kexp was shifted toward the lowest values. Contrary to this general trend, plant-derived polyphenols and polycondensed aromatics were on average more reactive than compounds with an intermediate aromaticity. The decay rate of aromatic compounds increased with increasing nominal oxidation state of carbon, and molecular mass in some cases showed an inverse relationship with kexp in the UV-manipulated treatment. Further, we observe an increase in formulae-specific kexp as a result of the UV pretreatment. General trends in reactivity identified among major compound groups emphasize the importance of the intrinsic controllers of lake water DOM decay. However, we additionally indicate that each

The effect of mixing ratio variation of sludge and organic solid waste on biodrying process

Science.gov (United States)

Nasution, A. C.; Kristanto, G. A.

2018-01-01

In this study, organic waste was co-biodried with sludge cake to determine which mixing ratio gave the best result. The organic waste was consisted of dried leaves and green leaves, while the sludge cake was obtained from a waste water treatment plant in Bekasi. The experiment was performed on 3 lab-scale reactors with same specifications. After 21 days of experiment, it was found that the reactor with the lowest mixing fraction of sludge (5:1) has the best temperature profile and highest moisture content depletion compared with others. Initial moisture content and initial volatile solid content of this reactor’s feedstock was 52.25% and 82.4% respectively. The airflow rate was 10 lpm. After biodrying was done, the final moisture content of the feedstock from Reactor C was 22.0% and the final volatile solid content was 75.9%.The final calorific value after biodrying process was 3179,28kcal/kg.

Molecular characterization of urban organic aerosol in tropical India: contributions of primary emissions and secondary photooxidation

Directory of Open Access Journals (Sweden)

P. Q. Fu

2010-03-01

Full Text Available Organic molecular composition of PM₁₀ samples, collected at Chennai in tropical India, was studied using capillary gas chromatography/mass spectrometry. Fourteen organic compound classes were detected in the aerosols, including aliphatic lipids, sugar compounds, lignin products, terpenoid biomarkers, sterols, aromatic acids, hydroxy-/polyacids, phthalate esters, hopanes, Polycyclic Aromatic Hydrocarbons (PAHs, and photooxidation products from biogenic Volatile Organic Compounds (VOCs. At daytime, phthalate esters were found to be the most abundant compound class; however, at nighttime, fatty acids were the dominant one. Di-(2-ethylhexyl phthalate, C₁₆ fatty acid, and levoglucosan were identified as the most abundant single compounds. The nighttime maxima of most organics in the aerosols indicate a land/sea breeze effect in tropical India, although some other factors such as local emissions and long-range transport may also influence the composition of organic aerosols. However, biogenic VOC oxidation products (e.g., 2-methyltetrols, pinic acid, 3-hydroxyglutaric acid and β-caryophyllinic acid showed diurnal patterns with daytime maxima. Interestingly, terephthalic acid was maximized at nighttime, which is different from those of phthalic and isophthalic acids. A positive relation was found between 1,3,5-triphenylbenzene (a tracer for plastic burning and terephthalic acid, suggesting that the field burning of municipal solid wastes including plastics is a significant source of terephthalic acid. Organic compounds were further categorized into several groups to clarify their sources. Fossil fuel combustion (24–43% was recognized as the most significant source for the total identified compounds, followed by plastic emission (16–33%, secondary oxidation (8.6–23%, and microbial/marine sources (7.2–17%. In contrast, the contributions of terrestrial plant waxes (5.9–11% and biomass burning (4.2–6.4% were relatively

Formation of doubly and triply bonded unsaturated compounds HCN, HNC, and CH2NH via N + CH4 low-temperature solid state reaction: from molecular clouds to solar system objects

Science.gov (United States)

Mencos, Alejandro; Krim, Lahouari

2018-06-01

We show in the current study carried out in solid phase at cryogenic temperatures that methane (CH4) ice exposed to nitrogen atoms is a source of two acids HCN, HNC, and their corresponding hydrogenated unsaturated species CH2NH, in addition to CH3, C2H6, CN-, and three nitrogen hydrides NH, NH2, and NH3. The solid state N + CH4 reaction taken in the ground state seems to be strongly temperature dependent. While at temperatures lower than 10 K only CH3, NH, NH2, and NH3 species formation is promoted due to CH bond dissociation and NH bond formation, stable compounds with CN bonds are formed at temperatures ranged between 10 and 40 K. Many of these reaction products, resulting from CH4 + N reaction, have already been observed in N2-rich regions such as the atmospheres of Titan, Kuiper belt objects, and molecular clouds of the interstellar medium. Our results show the power of the solid state N-atom chemistry in the transformation of simple astrochemical relevant species, such as CH4 molecules and N atoms into complex organic molecules which are also potentially prebiotic species.

Molecular fingerprints in the electronic properties of crystalline organic semiconductors

DEFF Research Database (Denmark)

Ciuchi, S.; Hatch, R.C.; Höchst, H.

2012-01-01

bands can be achieved in organic semiconductors provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder. Our findings rationalize the growing experimental evidence that even the best band structure theories based on a many-body treatment...... of electronic interactions cannot reproduce the experimental photoemission data in this important class of materials....

Alternatives for the treatment of the organic fraction of the urban solid residuals

International Nuclear Information System (INIS)

Benitez Fonseca, Mabelin; Fernandez Mena, Dalia; Abalos Rodriguez, Arelis; Rodriguez Perez, Suyen

2011-01-01

The decomposition of municipal solid waste outdoors, or in some cases burning under the same conditions, is action now and final disposition of these wastes without measuring their consequences. In the student's residence 'Antonio Maceo' Orient University is hosting up to 2250 students belonging to a total of 22 university, generating at full capacity, 3375 kg / day of MSW. This research aims to analyze the solid waste generated in the student's residence, where improperly evaluated the final disposition thereof. It was found that discharges are not separated at the source observed at the landfill, food waste, sweeping waste, paper and cardboard, plastics, glass, metal, textile waste, wood, etc. Samplings were carried out directly in 12 rooms of the residence for a total of 48 people, along with students, as part of the educational activities implemented within this work. The average weight of degradable waste generated was 2.5 kg / day during the sampling, revealing the presence of traces of cooked food (cereals, legumes, carbohydrates), fruit and vegetable remains, remains of shells of different origins ( meats, eggs), remnants of tea, etc. The average content of total solids in the waste sampled was 36.3 ± 5.4% and volatile solids content on dry weight was 81.3 ± 2.5% to an average density of 0.68 g / cm3. This residue is characterized to be treated in an anaerobic batch reactor where it is recirculated leachate and studied the competing microorganisms in the anaerobic degradation of organic fraction of municipal solid waste. (author)

Atomistic Simulation of Interfaces in Materials of Solid State Ionics

Science.gov (United States)

Ivanov-Schitz, A. K.; Mazo, G. N.

2018-01-01

The possibilities of describing correctly interfaces of different types in solids within a computer experiment using molecular statics simulation, molecular dynamics simulation, and quantum chemical calculations are discussed. Heterophase boundaries of various types, including grain boundaries and solid electrolyte‒solid electrolyte and ionic conductor‒electrode material interfaces, are considered. Specific microstructural features and mechanisms of the ion transport in real heterophase structures (cationic conductor‒metal anode and anionic conductor‒cathode) existing in solid state ionics devices (such as solid-state batteries and fuel cells) are discussed.

Solid organ transplantation after allogeneic hematopoietic stem cell transplantation: a retrospective, multicenter study of the EBMT

DEFF Research Database (Denmark)

Koenecke, C; Hertenstein, B; Schetelig, J

2010-01-01

To analyze the outcome of solid organ transplantation (SOT) in patients who had undergone allogeneic hematopoietic stem cell transplantation (HSCT), a questionnaire survey was carried out within 107 European Group of Blood and Marrow Transplantation centers. This study covered HSCT between 1984...... for underlying malignant diseases was 4% at 5 years (95% CI, 0% to 12%). In summary, this study shows that selected patients receiving SOT after HSCT have a remarkably good overall and organ survival. These data indicate that SOT should be considered in selected patients with single organ failure after HSCT....

An Organic D-π-A Dye for Record Efficiency Solid-State Sensitized Heterojunction Solar Cells

KAUST Repository

Cai, Ning; Moon, Soo-Jin; Cevey-Ha, Lê; Moehl, Thomas; Humphry-Baker, Robin; Wang, Peng; Zakeeruddin, Shaik M.; Grätzel, Michael

2011-01-01

The high molar absorption coefficient organic D-π-A dye C220 exhibits more than 6% certified electric power conversion efficiency at AM 1.5G solar irradiation (100 mW cm-2) in a solid-state dye-sensitized solar cell using 2,2′,7,7′-tetrakis

Mathematical model of organic substrate degradation in solid waste windrow composting.

Science.gov (United States)

Seng, Bunrith; Kristanti, Risky Ayu; Hadibarata, Tony; Hirayama, Kimiaki; Katayama-Hirayama, Keiko; Kaneko, Hidehiro

2016-01-01

Organic solid waste composting is a complex process that involves many coupled physical, chemical and biological mechanisms. To understand this complexity and to ease in planning, design and management of the composting plant, mathematical model for simulation is usually applied. The aim of this paper is to develop a mathematical model of organic substrate degradation and its performance evaluation in solid waste windrow composting system. The present model is a biomass-dependent model, considering biological growth processes under the limitation of moisture, oxygen and substrate contents, and temperature. The main output of this model is substrate content which was divided into two categories: slowly and rapidly degradable substrates. To validate the model, it was applied to a laboratory scale windrow composting of a mixture of wood chips and dog food. The wastes were filled into a cylindrical reactor of 6 cm diameter and 1 m height. The simulation program was run for 3 weeks with 1 s stepwise. The simulated results were in reasonably good agreement with the experimental results. The MC and temperature of model simulation were found to be matched with those of experiment, but limited for rapidly degradable substrates. Under anaerobic zone, the degradation of rapidly degradable substrate needs to be incorporated into the model to achieve full simulation of a long period static pile composting. This model is a useful tool to estimate the changes of substrate content during composting period, and acts as a basic model for further development of a sophisticated model.

Regional Differences in Communication Process and Outcomes of Requests for Solid Organ Donation.

Science.gov (United States)

Traino, H M; Molisani, A J; Siminoff, L A

2017-06-01

Although federal mandate prohibits the allocation of solid organs for transplantation based on "accidents of geography," geographic variation of transplantable organs is well documented. This study explores regional differences in communication in requests for organ donation. Administrative data from nine partnering organ procurement organizations and interview data from 1339 family decision makers (FDMs) were compared across eight geographically distinct US donor service areas (DSAs). Authorization for organ donation ranged from 60.4% to 98.1% across DSAs. FDMs from the three regions with the lowest authorization rates reported the lowest levels of satisfaction with the time spent discussing donation and with the request process, discussion of the least donation-related topics, the highest levels of pressure to donate, and the least comfort with the donation decision. Organ procurement organization region predicted authorization (odds ratios ranged from 8.14 to 0.24), as did time spent discussing donation (OR = 2.11), the number of donation-related topics discussed (OR = 1.14), and requesters' communication skill (OR = 1.14). Standardized training for organ donation request staff is needed to ensure the highest quality communication during requests, optimize rates of family authorization to donation in all regions, and increase the supply of organs available for transplantation. © 2016 The American Society of Transplantation and the American Society of Transplant Surgeons.

Importance of dewetting in organic molecular-beam deposition: Pentacene on gold

International Nuclear Information System (INIS)

Beernink, G.; Strunskus, T.; Witte, G.; Woell, Ch.

2004-01-01

Organic molecular-beam deposition of pentacene on gold substrates has been investigated using a multitechnique approach. The morphology of the organic thin films depends strongly on the substrate temperature. Pronounced dewetting and island formation are observed at room temperature. Whereas pentacene molecules adopt a planar monolayer structure, they continue to grow in an upright orientation in multilayer films as inferred from x-ray absorption spectroscopy and atomic force microscopy. These results are in pronounced contrast to a recent scanning tunneling microscopy (STM) study by Kang and Zhu [Appl. Phys. Lett. 82, 3248 (2003)] and indicate fundamental problems in the interpretation of STM measurements for organic thin films