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Sample records for ag-thiocrownethers molecular stability

  1. Molecular dynamics investigation of dynamic crack stability

    International Nuclear Information System (INIS)

    A series of molecular-dynamics simulations has been performed in order to evaluate the effects of several physical factors on dynamic crack stability. These factors are the crystalline structure and the interatomic interaction modeled by various empirical potentials. For brittle crack propagation at low temperature we find that steady-state crack velocities are limited to a band of accessible values. Increasing the overload beyond KIc, the crack can propagate with a steady-state velocity, which quickly reaches the terminal velocity of about 0.4 of the Rayleigh wave speed. The magnitude of the terminal velocity can be related to the nonlinearity of the interatomic interaction. Further increasing the overload does not change the steady-state velocity dramatically, but significantly increases the amplitude of acoustic emission from the crack tip. Loading the crack even further leads to instabilities which take the form of cleavage steps, dislocation emission, or branching. The instability is closely related to the buildup of a localized coherent, phononlike field generated by the bond-breaking events. The form of the instability depends critically on crystal structure and on the crystallographic orientation of the crack system but can also be correlated with the relative ease of dislocation generation (and motion). copyright 1997 The American Physical Society

  2. Stabilizing additives for CWM and their molecular conformation

    Energy Technology Data Exchange (ETDEWEB)

    Saeki, T.; Usui, H. (Yamaguchi University, Yamaguchi (Japan). Dept. of Chemical Engineering)

    1994-01-01

    Description is presented of an investigation aimed at finding a suitable molecular structure of stabilizing additives for coal-water mixtures. Rheological characteristics and stability of CWMs with different additives (bio-polysaccharides S-60, S-130 and S-194) were measured. Although these additives have almost the same length of molecular chains, they have different size of ramified chains (branches). The experimental results showed that S-194, which has long branches, and S-60, which has no branches, were both effective to increase the stability. However, the stabilizing mechanisms of S-60 and S-194 were considered to be different. 11 refs., 6 figs., 1 tab.

  3. On Hadamard stability and dissipative stability of the molecular stress function model of nonlinear viscoelasticity

    OpenAIRE

    Voyiatzis, Evangelos; Tsenoglou, Christos J.; Boudouvis, Andreas G.

    2009-01-01

    Abstract We study the stability characteristics of the Molecular Stress Function (MSF) model, i.e. a constitutive theory based on molecular arguments that extends the original Doi-Edwards theory to the case of branched polymers and without assuming that the tension in the deformed polymer chain is equal to its equilibrium value. We derive analytical, closed-form conditions for Hadamard stability under general 3-D high-frequency, short-amplitude wave disturbances in bi-quadratic for...

  4. Stabilizing additives for CWM and their molecular conformation

    Energy Technology Data Exchange (ETDEWEB)

    Saeki, T.; Usui, H. [Yamaguchi University, Yamaguchi (Japan). Dept. of Chemical Engineering

    1994-12-31

    In this study, the rheological characteristics and stability of CWMs with the addition of three kinds of additives (bio-polysaccharides S-60, S-130 and S-194) were measured. Although the additives have almost the same length of molecular chains, they have different size of branches. The object of the study is to investigate the influence of the branches on the rheology and stability of CWM, and in doing so, to obtain a more detailed knowledge of formation of network structure in the CWM. Results suggest that long molecular branches are effective to build up network structure in CWM. 13 refs., 6 figs., 1 tab.

  5. Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

    International Nuclear Information System (INIS)

    To have a quantitative understanding about the origin of conformation stability for molecular systems is still an unaccomplished task. Frontier orbital interactions from molecular orbital theory and energy partition schemes from density functional reactivity theory are the two approaches available in the literature that can be used for this purpose. In this work, we compare the performance of these approaches for a total of 48 simple molecules. We also conduct studies to flexibly bend bond angles for water, carbon dioxide, borane, and ammonia molecules to obtain energy profiles for these systems over a wide range of conformations. We find that results from molecular orbital interactions using frontier occupied orbitals such as the highest occupied molecular orbital and its neighbors are only qualitatively, at most semi-qualitatively, trustworthy. To obtain quantitative insights into relative stability of different conformations, the energy partition approach from density functional reactivity theory is much more reliable. We also find that the electrostatic interaction is the dominant descriptor for conformational stability, and steric and quantum effects are smaller in contribution but their contributions are indispensable. Stable molecular conformations prefer to have a strong electrostatic interaction, small molecular size, and large exchange-correlation effect. This work should shed new light towards establishing a general theoretical framework for molecular stability

  6. Stability of molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2012-01-01

    The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The method is also used to investigate higher-order central difference algorithms, which are symplectic and also have shadow Hamiltonians, and for which one can also determine the exact criteria for the limit of stability of a single harmonic mode. A fourth-order central difference algorithm gives...

  7. Phosphorylation modifies the molecular stability of β-amyloid deposits

    Science.gov (United States)

    Rezaei-Ghaleh, Nasrollah; Amininasab, Mehriar; Kumar, Sathish; Walter, Jochen; Zweckstetter, Markus

    2016-04-01

    Protein aggregation plays a crucial role in neurodegenerative diseases. A key feature of protein aggregates is their ubiquitous modification by phosphorylation. Little is known, however, about the molecular consequences of phosphorylation of protein aggregates. Here we show that phosphorylation of β-amyloid at serine 8 increases the stability of its pathogenic aggregates against high-pressure and SDS-induced dissociation. We further demonstrate that phosphorylation results in an elevated number of hydrogen bonds at the N terminus of β-amyloid, the region that is critically regulated by a variety of post-translational modifications. Because of the increased lifetime of phosphorylated β-amyloid aggregates, phosphorylation can promote the spreading of β-amyloid in Alzheimer pathogenesis. Our study suggests that regulation of the molecular stability of protein aggregates by post-translational modifications is a crucial factor for disease progression in the brain.

  8. Molecular crowding effects on stability of DNA double helix

    Science.gov (United States)

    Singh, Amar; Singh, Navin

    2016-05-01

    Cellular environmental conditions critically affect the structure and stability of double stranded DNA (dsDNA) molecule. It is known that 20-30% of the total volume of the cell is occupied by the molecular crowders. The presence of these crowders, reduces the free space available to the base pairs of a DNA molecule, hence the movement of base pair is restricted. Here, we study the thermal opening of dsDNA molecule using Peyrard Bishop Dauxois (PBD) model. The presence of crowders in the model, that mimic those found in the cell nucleus, is realized through the potential term. Using the equilibrium statistical calculations, we find melting profile and melting probabilities of the chain. The opening of DNA molecule in the presence of these crowders is shown through the density plots. This study reveals that the stability of dsDNA molecule is influenced by entropic as well as enthalpic effects and is more stable in the crowded environment.

  9. A molecular anchor for stabilizing triple-helical DNA.

    OpenAIRE

    Fox, K. R.; Polucci, P; Jenkins, T. C.; Neidle, S

    1995-01-01

    Molecular modeling has been used to predict that 2,6-disubstituted amidoanthraquinones, and not the 1,4 series, should preferentially interact with and stabilize triple-stranded DNA structures over duplex DNA. This is due to marked differences in the nature of chromophore-base stacking and groove accessibility for the two series. A DNA foot-printing method that monitors the extent of protection from DNase I cleavage on triplex formation has been used to examine the effects of a number of synt...

  10. On the stability of surface-confined nanoporous molecular networks

    International Nuclear Information System (INIS)

    Self-assembly of molecular building blocks into two-dimensional nanoporous networks has been a topic of broad interest for many years. However, various factors govern the specific outcome of the self-assembly process, and understanding and controlling these are key to successful creation. In this work, the self-assembly of two alkylated dehydrobenzo[12]annulene building blocks was compared at the liquid-solid interface. It turned out that only a small chemical modification within the building blocks resulted in enhanced domain sizes and stability of the porous packing relative to the dense linear packing. Applying a thermodynamic model for phase transition revealed some key aspects for network formation

  11. Stability mechanisms of a thermophilic laccase probed by molecular dynamics

    DEFF Research Database (Denmark)

    Christensen, Niels Johan; Kepp, Kasper Planeta

    2013-01-01

    Laccases are highly stable, industrially important enzymes capable of oxidizing a large range of substrates. Causes for their stability are, as for other proteins, poorly understood. In this work, multiple-seed molecular dynamics (MD) was applied to a Trametes versicolor laccase in response to...... variable ionic strengths, temperatures, and glycosylation status. Near-physiological conditions provided excellent agreement with the crystal structure (average RMSD ∼0.92 Å) and residual agreement with experimental B-factors. The persistence of backbone hydrogen bonds was identified as a key descriptor of...... structural response to environment, whereas solvent-accessibility, radius of gyration, and fluctuations were only locally relevant. Backbone hydrogen bonds decreased systematically with temperature in all simulations (∼9 per 50 K), probing structural changes associated with enthalpy-entropy compensation...

  12. Low Molecular Weight Chitosan–Insulin Polyelectrolyte Complex: Characterization and Stability Studies

    OpenAIRE

    Al-Kurdi, Zakieh I; Chowdhry, Babur Z.; Leharne, Stephen A.; Mahmoud M. H. Al Omari; Badwan, Adnan A.

    2015-01-01

    The aim of the work reported herein was to investigate the effect of various low molecular weight chitosans (LMWCs) on the stability of insulin using USP HPLC methods. Insulin was found to be stable in a polyelectrolyte complex (PEC) consisting of insulin and LMWC in the presence of a Tris-buffer at pH 6.5. In the presence of LMWC, the stability of insulin increased with decreasing molecular weight of LMWC; 13 kDa LMWC was the most efficient molecular weight for enhancing the physical and che...

  13. C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping.

    Science.gov (United States)

    dos Santos, S G; Pires, M S; Lemos, V; Freire, V N; Caetano, E W S; Galvão, D S; Sato, F; Albuquerque, E L

    2009-09-30

    C(60)-derived nanobaskets, with chemical formulae (symmetry point group) C(40)H(10) (C(5v)), C(39)H(12) (C(3v)), C(46)H(12) (C(2v)), were investigated. Molecular dynamic simulations (MDSs) indicate that the molecules preserve their bonding frame for temperatures up to 300 K (simulation time 100 ps), and maintain atomic cohesion for at least 4 ps at temperatures up to 3500 K. The infrared spectra of the C(60)-derived nanobaskets were simulated through density functional theory (DFT) calculations, allowing for the attribution of infrared signatures specific to each carbon nanobasket. The possibility of using C(60)-derived nanobaskets as molecular containers is demonstrated by performing a DFT study of their bonding to hydrogen, water, and L-alanine. The carbon nanostructures presented here show a higher bonding energy (approximately 1.0 eV), suggesting that a family of nanostructures, C(n)-derived (n = 60,70,76,80, etc) nanobaskets, could work as molecular containers, paving the way for future developments such as tunable traps for complex molecular systems. PMID:19724106

  14. Low Molecular Weight Chitosan–Insulin Polyelectrolyte Complex: Characterization and Stability Studies

    Directory of Open Access Journals (Sweden)

    Zakieh I. Al-Kurdi

    2015-03-01

    Full Text Available The aim of the work reported herein was to investigate the effect of various low molecular weight chitosans (LMWCs on the stability of insulin using USP HPLC methods. Insulin was found to be stable in a polyelectrolyte complex (PEC consisting of insulin and LMWC in the presence of a Tris-buffer at pH 6.5. In the presence of LMWC, the stability of insulin increased with decreasing molecular weight of LMWC; 13 kDa LMWC was the most efficient molecular weight for enhancing the physical and chemical stability of insulin. Solubilization of insulin-LMWC polyelectrolyte complex (I-LMWC PEC in a reverse micelle (RM system, administered to diabetic rats, results in an oral delivery system for insulin with acceptable bioactivity.

  15. Substrate and head group modifications for enhanced stability in molecular electronic devices

    Science.gov (United States)

    Ferrato, Michael-Anthony

    Poor Self-Assembled Monolayer (SAM) stability is a barrier which impedes the incorporation of molecular layers as functional components in electronic device architectures. Here we investigate the molecular electronic characteristics of two well established approaches to enhancing SAM stability. In Chapter 2 we investigate the electrochemical modification of Au substrates by the underpotential deposition of silver monolayers (AgUPD). In Chapter 3 we study chelating dithiophosphinic acid (DTPA) head groups to anchor SAM molecules to substrates. Based on molecular electronic characterization using EGaIn Tip testbeds, we observed that AgUPD substrates maintained the inherent electronic character of n-alkanethiolate SAMs, but reduced charge transport by almost 1 order of magnitude as compared with the same SAMs on bulk Au substrates. Similar molecular electronic characterization of (diphenyl)dithiophosphinic acid SAMs on Au substrates revealed that the DTPA head group induced a ~3 order of magnitude drop in charge transport as compared with analogous thiophenol SAMs.

  16. Effects of Polyacrylamide Molecular Weight, Soil Texture and Electrolyte Concentration on Drainable Porosity and Aggregate Stability

    Science.gov (United States)

    The literature reports on the intricate relations between soil type and molecular weight (MW) of polyacrylamide (PAM) with respect to PAM efficacy as a soil conditioner. This relation may depend on the ability of PAM to penetrate into aggregates and thus stabilize both outer and inner aggregate surf...

  17. Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps

    CERN Document Server

    Tsuchida, Eiji

    2014-01-01

    The Verlet method is still widely used to integrate the equations of motion in ab initio molecular dynamics simulations. We show that the stability limit of the Verlet method may be significantly increased by setting an upper limit on the kinetic energy of each atom with only a small loss in accuracy. The validity of this approach is demonstrated for molten lithium fluoride.

  18. Stability of Y/MCM-48 composite molecular sieve with mesoporous and microporous structures

    Directory of Open Access Journals (Sweden)

    Qian Zhao

    2014-12-01

    Full Text Available Y/MCM-48 composite molecular sieve was hydrothermally synthesized at different crystallization temperatures and crystallization times using ethyl orthosilicate as Si source and cetyltrimethyl ammonium bromide as template with the aid of fluoride ions and was characterized by X-ray diffraction, N2 physical adsorption technique, scanning electron microscopy and transmission electron microscopy. The thermal, hydrothermal, acidic, and basic stabilities of the Y/MCM-48 composite were investigated. The results show that Y/MCM-48 composite molecular sieve with meso- and microporous structures was synthesized successfully at 120 °C for 36 h. The Y/MCM-48 composite has the surface area of 864 m2/g and the average pore size is ca. 2.48 nm. The bi-porous structure in composite molecular sieve still maintains its stability even after thermal treatment at 800 °C for 4 h or hydrothermal treatment at 100 °C for 48 h. After treatment in 1 mol/L hydrochloric acid solution or 1 mol/L sodium hydroxide solution for 48 h, the Y/MCM-48 composite exhibits good acidic stability. The acidic stability is superior to the basic stability at the same treatment time.

  19. Designed self-assembly of molecular necklaces using host-stabilized charge-transfer interactions.

    Science.gov (United States)

    Ko, Young Ho; Kim, Kyungpil; Kang, Jin-Koo; Chun, Hyungphil; Lee, Jae Wook; Sakamoto, Shigeru; Yamaguchi, Kentaro; Fettinger, James C; Kim, Kimoon

    2004-02-25

    A novel approach to the noncovalent synthesis of molecular necklaces successfully led to the first quantitative self-assembly of a molecular necklace [6]MN, in which five small rings are threaded on a large ring, from 10 components. Our strategy involves the host-guest complex formation between the molecular host cucurbit[8]uril (CB[8]) and a guest molecule in which an electron donor and an electron acceptor unit are connected by a rigid linker with a proper angle, to form a cyclic oligomer through the host-stabilized intermolecular charge-transfer (CT) complex formation. In the structure of the molecular necklace [6]MN, five molecules of the guest form a cyclic framework by the intermolecular CT interactions, on which five CB[8] molecules are threaded with an arrangement reminiscent of a five-fold propeller. The molecular necklace measures approximately 3.7 nm in diameter and approximately 1.8 nm in thickness. PMID:14971915

  20. Tidal stability of giant molecular clouds in the Large Magellanic Cloud

    CERN Document Server

    Thilliez, E; Hughes, A; Wong, T

    2013-01-01

    Star formation does not occur until the onset of gravitational collapse inside giant molecular clouds. However, the conditions that initiate cloud collapse and regulate the star formation process remain poorly understood. Local processes such as turbulence and magnetic fields can act to promote or prevent collapse. On larger scales, the galactic potential can also influence cloud stability and is traditionally assessed by the tidal and shear effects. In this paper, we examine the stability of giant molecular clouds (GMCs) in the Large Magellanic Cloud (LMC) against shear and the galactic tide using CO data from the Magellanic Mopra Assessment (MAGMA) and rotation curve data from the literature. We calculate the tidal acceleration experienced by individual GMCs and determine the minimum cloud mass required for tidal stability. We also calculate the shear parameter, which is a measure of a clouds susceptibility to disruption via shearing forces in the galactic disk. We examine whether there are correlations bet...

  1. Cellular Viscosity in Prokaryotes and Thermal Stability of Low Molecular Weight Biomolecules.

    Science.gov (United States)

    Cuecas, Alba; Cruces, Jorge; Galisteo-López, Juan F; Peng, Xiaojun; Gonzalez, Juan M

    2016-08-23

    Some low molecular weight biomolecules, i.e., NAD(P)H, are unstable at high temperatures. The use of these biomolecules by thermophilic microorganisms has been scarcely analyzed. Herein, NADH stability has been studied at different temperatures and viscosities. NADH decay increased at increasing temperatures. At increasing viscosities, NADH decay rates decreased. Thus, maintaining relatively high cellular viscosity in cells could result in increased stability of low molecular weight biomolecules (i.e., NADH) at high temperatures, unlike what was previously deduced from studies in diluted water solutions. Cellular viscosity was determined using a fluorescent molecular rotor in various prokaryotes covering the range from 10 to 100°C. Some mesophiles showed the capability of changing cellular viscosity depending on growth temperature. Thermophiles and extreme thermophiles presented a relatively high cellular viscosity, suggesting this strategy as a reasonable mechanism to thrive under these high temperatures. Results substantiate the capability of thermophiles and extreme thermophiles (growth range 50-80°C) to stabilize and use generally considered unstable, universal low molecular weight biomolecules. In addition, this study represents a first report, to our knowledge, on cellular viscosity measurements in prokaryotes and it shows the dependency of prokaryotic cellular viscosity on species and growth temperature. PMID:27558730

  2. Stability of high-mass molecular libraries: the role of the oligoporphyrin core

    Science.gov (United States)

    Sezer, Uĝur; Schmid, Philipp; Felix, Lukas; Mayor, Marcel; Arndt, Markus

    2015-01-01

    Molecular beam techniques are a key to many experiments in physical chemistry and quantum optics. In particular, advanced matter-wave experiments with high-mass molecules profit from the availability of slow, neutral and mass-selected molecular beams that are sufficiently stable to remain intact during laser heating and photoionization mass spectrometry. We present experiments on the photostability with molecular libraries of tailored oligoporphyrins with masses up to 25 000 Da. We compare two fluoroalkylsulfanyl-functionalized libraries based on two different molecular cores that offer the same number of anchor points for functionalization but differ in their geometry and electronic properties. A pentaporphyrin core stabilizes a library of chemically well-defined molecules with more than 1600 atoms. They can be neutrally desorbed with velocities as low as 20 m/s and efficiently analyzed in photoionization mass spectrometry. Copyright © 2015 John Wiley & Sons, Ltd. PMID:25601698

  3. Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions

    Science.gov (United States)

    von Wrochem, Florian; Gao, Deqing; Scholz, Frank; Nothofer, Heinz-Georg; Nelles, Gabriele; Wessels, Jurina M.

    2010-08-01

    Molecular electronic devices require stable and highly conductive contacts between the metal electrodes and molecules. Thiols and amines are widely used to attach molecules to metals, but they form poor electrical contacts and lack the robustness required for device applications. Here, we demonstrate that dithiocarbamates provide superior electrical contact and thermal stability when compared to thiols on metals. Ultraviolet photoelectron spectroscopy and density functional theory show the presence of electronic states at 0.6 eV below the Fermi level of Au, which effectively reduce the charge injection barrier across the metal-molecule interface. Charge transport measurements across oligophenylene monolayers reveal that the conductance of terphenyl-dithiocarbamate junctions is two orders of magnitude higher than that of terphenyl-thiolate junctions. The stability and low contact resistance of dithiocarbamate-based molecular junctions represent a significant step towards the development of robust, organic-based electronic circuits.

  4. Stability of a melittin pore in a lipid bilayer a molecular dynamics study

    OpenAIRE

    Lin, J -H; Baumgärtner, A

    2000-01-01

    We have investigated the configuration and the stability of a single membrane pore bound by four melittin molecules and embedded in a fully hydrated bilayer lipid membrane. We used molecular dynamics simulations up to 5.8 ns. It is found that the initial tetrameric configuration decays with increasing time into a stable trimer and one monomer. This continuous transformation is accompanied by a lateral expansion of the aqueous pore exhibiting a final size comparable to experimental findings. T...

  5. Remote stabilization of copper paddlewheel based molecular building blocks in metal-organic frameworks

    KAUST Repository

    Gao, Wenyang

    2015-03-24

    Copper paddlewheel based molecular building blocks (MBBs) are ubiquitous and have been widely employed for the construction of highly porous metal-organic frameworks (MOFs). However, most copper paddlewheel based MOFs fail to retain their structural integrity in the presence of water. This instability is directly correlated to the plausible displacement of coordinating carboxylates in the copper paddlewheel MBB, [Cu2(O2C-)4], by the strongly coordinating water molecules. In this comprehensive study, we illustrate the chemical stability control in the rht-MOF platform via strengthening the coordinating bonds within the triangular inorganic MBB, [Cu3O(N4-x(CH)xC-)3] (x = 0, 1, or 2). Remotely, the chemical stabilization propagated into the paddlewheel MBB to afford isoreticular rht-MOFs with remarkably enhanced water/chemical stabilities compared to the prototypal rht-MOF-1. © 2015 American Chemical Society.

  6. Fluid-bicontinuous gels stabilized by interfacial colloids: low and high molecular weight fluids

    International Nuclear Information System (INIS)

    Carefully tuned composite materials can have properties wholly unlike those of their separate constituents. We review the development of one example: colloid-stabilized emulsions with bicontinuous liquid domains. These non-equilibrium structures resemble the sponge mesophase of surfactants; however, in the colloid-stabilized case the interface separating the liquid domains is itself semi-solid. The arrangement of domains is created by arresting liquid-liquid phase separation via spinodal decomposition. Dispersed colloids exhibiting partial wettability become trapped on the newly created interface and jam together as the domains coarsen. Similar structures have been created in polymer blends stabilized using either interfacial nanoparticles or clay platelets. Here it has been possible to create the domain arrangement either by phase separation or by direct mixing of the melt. The low molecular weight liquid and polymer based structures have been developed independently and much can be learnt by comparing the two. (topical review)

  7. Remote Stabilization of Copper Paddlewheel Based Molecular Building Blocks in Metal-Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wen-Yang; Cai, Rong; Pham, Tony; Forrest, Katherine A.; Hogan, Adam; Nugent, Patrick; Williams, Kia; Wojtas, Lukasz; Luebke, Ryan; Weseli; #324; ski, Lukasz J.; Zaworotko, Michael J.; Space, Brian; Chen, Yu-Sheng; Eddaoudi, Mohamed; Shi, Xiaodong; Ma, Shengqian (KAUST); (UC); (USF); (WVU)

    2015-08-21

    Copper paddlewheel based molecular building blocks (MBBs) are ubiquitous and have been widely employed for the construction of highly porous metal–organic frameworks (MOFs). However, most copper paddlewheel based MOFs fail to retain their structural integrity in the presence of water. This instability is directly correlated to the plausible displacement of coordinating carboxylates in the copper paddlewheel MBB, [Cu₂(O₂C-)₄], by the strongly coordinating water molecules. In this comprehensive study, we illustrate the chemical stability control in the rht-MOF platform via strengthening the coordinating bonds within the triangular inorganic MBB, [Cu₃O(N4–x(CH)xC-)₃] (x = 0, 1, or 2). Remotely, the chemical stabilization propagated into the paddlewheel MBB to afford isoreticular rht-MOFs with remarkably enhanced water/chemical stabilities compared to the prototypal rht-MOF-1.

  8. Highly Transient Molecular Interactions Underlie the Stability of Kinetochore–Microtubule Attachment During Cell Division

    Science.gov (United States)

    Zaytsev, Anatoly V.; Ataullakhanov, Fazly I.; Grishchuk, Ekaterina L.

    2013-01-01

    Chromosome segregation during mitosis is mediated by spindle microtubules that attach to chromosomal kinetochores with strong yet labile links. The exact molecular composition of the kinetochore–microtubule interface is not known but microtubules are thought to bind to kinetochores via the specialized microtubule-binding sites, which contain multiple microtubule-binding proteins. During prometaphase the lifetime of microtubule attachments is short but in metaphase it increases 3-fold, presumably owing to dephosphorylation of the microtubule-binding proteins that increases their affinity. Here, we use mathematical modeling to examine in quantitative and systematic manner the general relationships between the molecular properties of microtubule-binding proteins and the resulting stability of microtubule attachment to the protein-containing kinetochore site. We show that when the protein connections are stochastic, the physiological rate of microtubule turnover is achieved only if these molecular interactions are very transient, each lasting fraction of a second. This “microscopic” time is almost four orders of magnitude shorter than the characteristic time of kinetochore–microtubule attachment. Cooperativity of the microtubule-binding events further increases the disparity of these time scales. Furthermore, for all values of kinetic parameters the microtubule stability is very sensitive to the minor changes in the molecular constants. Such sensitivity of the lifetime of microtubule attachment to the kinetics and cooperativity of molecular interactions at the microtubule-binding site may hinder the accurate regulation of kinetochore–microtubule stability during mitotic progression, and it necessitates detailed experimental examination of the microtubule-binding properties of kinetochore-localized proteins. PMID:24376473

  9. Highly Transient Molecular Interactions Underlie the Stability of Kinetochore-Microtubule Attachment During Cell Division.

    Science.gov (United States)

    Zaytsev, Anatoly V; Ataullakhanov, Fazly I; Grishchuk, Ekaterina L

    2013-12-13

    Chromosome segregation during mitosis is mediated by spindle microtubules that attach to chromosomal kinetochores with strong yet labile links. The exact molecular composition of the kinetochore-microtubule interface is not known but microtubules are thought to bind to kinetochores via the specialized microtubule-binding sites, which contain multiple microtubule-binding proteins. During prometaphase the lifetime of microtubule attachments is short but in metaphase it increases 3-fold, presumably owing to dephosphorylation of the microtubule-binding proteins that increases their affinity. Here, we use mathematical modeling to examine in quantitative and systematic manner the general relationships between the molecular properties of microtubule-binding proteins and the resulting stability of microtubule attachment to the protein-containing kinetochore site. We show that when the protein connections are stochastic, the physiological rate of microtubule turnover is achieved only if these molecular interactions are very transient, each lasting fraction of a second. This "microscopic" time is almost four orders of magnitude shorter than the characteristic time of kinetochore-microtubule attachment. Cooperativity of the microtubule-binding events further increases the disparity of these time scales. Furthermore, for all values of kinetic parameters the microtubule stability is very sensitive to the minor changes in the molecular constants. Such sensitivity of the lifetime of microtubule attachment to the kinetics and cooperativity of molecular interactions at the microtubule-binding site may hinder the accurate regulation of kinetochore-microtubule stability during mitotic progression, and it necessitates detailed experimental examination of the microtubule-binding properties of kinetochore-localized proteins. PMID:24376473

  10. Molecular Dynamics Driven Design of pH-Stabilized Mutants of MNEI, a Sweet Protein.

    Directory of Open Access Journals (Sweden)

    Serena Leone

    Full Text Available MNEI is a single chain derivative of monellin, a plant protein that can interact with the human sweet taste receptor, being therefore perceived as sweet. This unusual physiological activity makes MNEI a potential template for the design of new sugar replacers for the food and beverage industry. Unfortunately, applications of MNEI have been so far limited by its intrinsic sensitivity to some pH and temperature conditions, which could occur in industrial processes. Changes in physical parameters can, in fact, lead to irreversible protein denaturation, as well as aggregation and precipitation. It has been previously shown that the correlation between pH and stability in MNEI derives from the presence of a single glutamic residue in a hydrophobic pocket of the protein. We have used molecular dynamics to study the consequences, at the atomic level, of the protonation state of such residue and have identified the network of intramolecular interactions responsible for MNEI stability at acidic pH. Based on this information, we have designed a pH-independent, stabilized mutant of MNEI and confirmed its increased stability by both molecular modeling and experimental techniques.

  11. Learning Probabilistic Models of Hydrogen Bond Stability from Molecular Dynamics Simulation Trajectories

    KAUST Repository

    Chikalov, Igor

    2011-04-02

    Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. H-bonds involving atoms from residues that are close to each other in the main-chain sequence stabilize secondary structure elements. H-bonds between atoms from distant residues stabilize a protein’s tertiary structure. However, H-bonds greatly vary in stability. They form and break while a protein deforms. For instance, the transition of a protein from a nonfunctional to a functional state may require some H-bonds to break and others to form. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor. Other local interactions may reinforce (or weaken) an H-bond. This paper describes inductive learning methods to train a protein-independent probabilistic model of H-bond stability from molecular dynamics (MD) simulation trajectories. The training data describes H-bond occurrences at successive times along these trajectories by the values of attributes called predictors. A trained model is constructed in the form of a regression tree in which each non-leaf node is a Boolean test (split) on a predictor. Each occurrence of an H-bond maps to a path in this tree from the root to a leaf node. Its predicted stability is associated with the leaf node. Experimental results demonstrate that such models can predict H-bond stability quite well. In particular, their performance is roughly 20% better than that of models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a given conformation. The paper discusses several extensions that may yield further improvements.

  12. Insights into the structural stability of Bax from molecular dynamics simulations at high temperatures

    Science.gov (United States)

    Rosas-Trigueros, Jorge Luis; Correa-Basurto, José; Guadalupe Benítez-Cardoza, Claudia; Zamorano-Carrillo, Absalom

    2011-01-01

    Bax is a member of the Bcl-2 protein family that participates in mitochondrion-mediated apoptosis. In the early stages of the apoptotic pathway, this protein migrates from the cytosol to the outer mitochondrial membrane, where it is inserted and usually oligomerizes, making cytochrome c-compatible pores. Although several cellular and structural studies have been reported, a description of the stability of Bax at the molecular level remains elusive. This article reports molecular dynamics simulations of monomeric Bax at 300, 400, and 500 K, focusing on the most relevant structural changes and relating them to biological experimental results. Bax gradually loses its α-helices when it is submitted to high temperatures, yet it maintains its globular conformation. The resistance of Bax to adopt an extended conformation could be due to several interactions that were found to be responsible for maintaining the structural stability of this protein. Among these interactions, we found salt bridges, hydrophobic interactions, and hydrogen bonds. Remarkably, salt bridges were the most relevant to prevent the elongation of the structure. In addition, the analysis of our results suggests which conformational movements are implicated in the activation/oligomerization of Bax. This atomistic description might have important implications for understanding the functionality and stability of Bax in vitro as well as within the cellular environment. PMID:21936009

  13. A molecular thermodynamic model for the stability of hepatitis B capsids

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jehoon; Wu, Jianzhong, E-mail: jwu@engr.ucr.edu [Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521 (United States)

    2014-06-21

    Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.

  14. Molecular basis of differential B-pentamer stability of Shiga toxins 1 and 2.

    Directory of Open Access Journals (Sweden)

    Deborah G Conrady

    Full Text Available Escherichia coli strain O157:H7 is a major cause of food poisoning that can result in severe diarrhea and, in some cases, renal failure. The pathogenesis of E. coli O157:H7 is in large part due to the production of Shiga toxin (Stx, an AB(5 toxin that consists of a ribosomal RNA-cleaving A-subunit surrounded by a pentamer of receptor-binding B subunits. There are two major isoforms, Stx1 and Stx2, which differ dramatically in potency despite having 57% sequence identity. Animal studies and epidemiological studies show Stx2 is associated with more severe disease. Although the molecular basis of this difference is unknown, data suggest it is associated with the B-subunit. Mass spectrometry studies have suggested differential B-pentamer stability between Stx1 and Stx2. We have examined the relative stability of the B-pentamers in solution. Analytical ultracentrifugation using purified B-subunits demonstrates that Stx2B, the more deadly isoform, shows decreased pentamer stability compared to Stx1B (EC(50 = 2.3 µM vs. EC(50 = 0.043 µM for Stx1B. X-ray crystal structures of Stx1B and Stx2B identified a glutamine in Stx2 (versus leucine in Stx1 within the otherwise strongly hydrophobic interface between B-subunits. Interchanging these residues switches the stability phenotype of the B-pentamers of Stx1 and Stx2, as demonstrated by analytical ultracentrifugation and circular dichroism. These studies demonstrate a profound difference in stability of the B-pentamers in Stx1 and Stx2, illustrate the mechanistic basis for this differential stability, and provide novel reagents to test the basis for differential pathogenicity of these toxins.

  15. Molecular Basis of Differential B-Pentamer Stability of Shiga Toxins 1 and 2

    Energy Technology Data Exchange (ETDEWEB)

    Conrady, Deborah G.; Flagler, Michael J.; Friedmann, David R.; Vander Wielen, Bradley D.; Kovall, Rhett A.; Weiss, Alison A.; Herr, Andrew B. (UCIN-MED)

    2012-06-27

    Escherichia coli strain O157:H7 is a major cause of food poisoning that can result in severe diarrhea and, in some cases, renal failure. The pathogenesis of E. coli O157:H7 is in large part due to the production of Shiga toxin (Stx), an AB{sub 5} toxin that consists of a ribosomal RNA-cleaving A-subunit surrounded by a pentamer of receptor-binding B subunits. There are two major isoforms, Stx1 and Stx2, which differ dramatically in potency despite having 57% sequence identity. Animal studies and epidemiological studies show Stx2 is associated with more severe disease. Although the molecular basis of this difference is unknown, data suggest it is associated with the B-subunit. Mass spectrometry studies have suggested differential B-pentamer stability between Stx1 and Stx2. We have examined the relative stability of the B-pentamers in solution. Analytical ultracentrifugation using purified B-subunits demonstrates that Stx2B, the more deadly isoform, shows decreased pentamer stability compared to Stx1B (EC{sub 50} = 2.3 {micro}M vs. EC{sub 50} = 0.043 {micro}M for Stx1B). X-ray crystal structures of Stx1B and Stx2B identified a glutamine in Stx2 (versus leucine in Stx1) within the otherwise strongly hydrophobic interface between B-subunits. Interchanging these residues switches the stability phenotype of the B-pentamers of Stx1 and Stx2, as demonstrated by analytical ultracentrifugation and circular dichroism. These studies demonstrate a profound difference in stability of the B-pentamers in Stx1 and Stx2, illustrate the mechanistic basis for this differential stability, and provide novel reagents to test the basis for differential pathogenicity of these toxins.

  16. Electrodynamics—molecular dynamics simulations of the stability of Cu nanotips under high electric field

    Science.gov (United States)

    Veske, Mihkel; Parviainen, Stefan; Zadin, Vahur; Aabloo, Alvo; Djurabekova, Flyura

    2016-06-01

    The shape memory effect and pseudoelasticity in Cu nanowires represent a possible pair of mechanisms that prevents high aspect ratio nanosized field electron emitters from being stable at room temperature and permits their growth under high electric field. By utilizing hybrid electrodynamics–molecular dynamics simulations, we show that a global electric field of 1 GV m‑1 or more significantly increases the stability and critical temperature of spontaneous reorientation of nanosized    Cu field emitters. We also show that in the studied tips the stabilizing effect of an external applied electric field is an order of magnitude greater than the destabilization caused by the field emission current. We detect the critical temperature of spontaneous reorientation using a tool that spots changes in crystal structure. The method is compatible with techniques that consider the change in potential energy, has a wider range of applicability and allows different stages in the reorientation processes to be pinpointed.

  17. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    OpenAIRE

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by mea...

  18. Influence of the molecular weight of carboxymethylcellulose on properties and stability of whey protein-stabilized oil-in-water emulsions.

    Science.gov (United States)

    Huan, Yan; Zhang, Sha; Vardhanabhuti, Bongkosh

    2016-05-01

    The influence of the molecular weight (Mw; 270, 750, and 2,500 kDa) and concentration of carboxymethylcellulose (CMC) on the stability and properties of whey protein isolate (WPI)-stabilized oil-in-water emulsions were assessed by measuring ζ-potential, droplet size, apparent viscosity, protein surface coverage, and creaming stability. Emulsions were prepared to contain 5% oil, 0.5% WPI, and 0 to 0.5% CMC at pH 7. After emulsification, pH was adjusted to 5.2. In the absence of CMC, the WPI-stabilized emulsion was unstable to droplet flocculation and coalescence due to the relatively low droplet charge. Emulsions stabilized by mixed WPI-CMC had improved surface properties as well as reduced droplet flocculation, as indicated by increased negative charges and protein surface coverage as well as smaller droplet size. Increased viscosity due to nonadsorbed CMC also contributed to increased stability at high CMC concentration. The high-Mw CMC was more effective in enhancing surface properties and providing better stability against creaming compared with lower-Mw CMC. Maximum stability was achieved with mixed WPI-CMC stabilized emulsion containing 0.08% CMC 2,500 kDa. PMID:26947286

  19. Effect of pH on the stability and molecular structure of nitrosyl hemochromogen.

    Science.gov (United States)

    Yu, Chensha; Jiao, Jingzhi; Ma, Lizhen; Sun, Weiqing

    2016-04-01

    This study explored the effect of pH on the stability and molecular structure of nitrosyl hemochromogen (NO-Heme) using ultraviolet (UV), electron paramagnetic resonance (EPR) and Fourier transform infrared (FT-IR) spectroscopy. The NO-Heme was extracted from pre-cooked cured beef and was dissolved in an 80% acetone solution pre-adjusted to different pH values with 2 mol/L HCl and 2 mol/L NaOH. The results show that pH significantly influences the optical properties and stability of NO-Heme. Strong acidic and weak basic conditions favor the red stability of NO-Heme. The conjugate structure of NO-Heme changed under strong basic conditions, as the NO(-) group was shown to be still associated with the iron porphyrin, but the color of NO-Heme changed from pink to yellow. NO-Heme is extremely unstable at weakly acidic pH, and this may be the why pH affects the apparent color of cured meat products during storage. PMID:26593520

  20. Molecular dynamics studies on the structural stability of wild-type dog prion protein.

    Science.gov (United States)

    Zhang, Jiapu; Liu, David D W

    2011-06-01

    Prion diseases such as Creutzfeldt-Jakob disease, variant Creutzfeldt-Jakob diseases, Gerstmann-Sträussler-Scheinker syndrome, Fatal Familial Insomnia, Kuru in humans, scrapie in sheep, bovine spongiform encephalopathy (or 'mad-cow' disease) and chronic wasting disease in cattle are invariably fatal and highly infectious neurodegenerative diseases affecting humans and animals. However, by now there have not been some effective therapeutic approaches to treat all these prion diseases. In 2008, canine mammals including dogs (canis familials) were the first time academically reported to be resistant to prion diseases (Vaccine 26: 2601-2614 (2008)). Thus, it is very worth studying the molecular structures of dog prion protein to obtain insights into the immunity of dogs to prion diseases. This paper studies the molecular structural dynamics of wild-type dog prion protein. The comparison analyses with rabbit prion protein show that the dog prion protein has stable molecular structures whether under neutral or low pH environments. We also find that the salt bridges such as D177-R163 contribute to the structural stability of wild-type rabbit prion protein under neutral pH environment. PMID:21469747

  1. Structure and stability of copper clusters: A tight-binding molecular dynamics study

    International Nuclear Information System (INIS)

    In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition-metal/noble-metal clusters. In particular, the structure and stability of Cun clusters for n=3-55 are studied by using this technique. The results for small Cun clusters (n=3-9) show good agreement with ab initio calculations and available experimental results. In the size range 10≤n≤55 most of the clusters adopt icosahedral structure which can be derived from the 13-atom icosahedron, the polyicosahedral 19-, 23-, and 26-atom clusters, and the 55-atom icosahedron, by adding or removing atoms. However, a local geometrical change from icosahedral to decahedral structure is observed for n=40-44 and return to the icosahedral growth pattern is found at n=45 which continues. Electronic 'magic numbers' ( n=2, 8, 20, 34, 40) in this regime are correctly reproduced. Due to electron pairing in highest occupied molecular orbitals (HOMOs), even-odd alternation is found. A sudden loss of even-odd alternation in second difference of cluster binding energy, HOMO-LUMO (LUMO, lowest unoccupied molecular orbital) gap energy and ionization potential is observed in the region n∼40 due to structural change there. Interplay between electronic and geometrical structure is found

  2. Bis(triisopropylsilylethynyl)pentacene/Au(111) interface: Coupling, molecular orientation, and thermal stability

    KAUST Repository

    Gnoli, Andrea

    2014-10-02

    The assembly and the orientation of functionalized pentacene at the interface with inorganics strongly influence both the electric contact and the charge transport in organic electronic devices. In this study electronic spectroscopies and theoretical modeling are combined to investigate the properties of the bis(triisopropylsilylethynyl)pentacene (TIPS-Pc)/Au(111) interface as a function of the molecular coverage to compare the molecular state in the gas phase and in the adsorbed phase and to determine the thermal stability of TIPS-Pc in contact with gold. Our results show that in the free molecule only the acene atoms directly bonded to the ligands are affected by the functionalization. Adsorption on Au(111) leads to a weak coupling which causes only modest binding energy shifts in the TIPS-Pc and substrate core level spectra. In the first monolayer the acene plane form an angle of 33 ± 2° with the Au(111) surface at variance with the vertical geometry reported for thicker solution-processed or evaporated films, whereas the presence of configurational disorder was observed in the multilayer. The thermal annealing of the TIPS-Pc/Au(111) interface reveals the ligand desorption at ∼470 K, which leaves the backbone of the decomposed molecule flat-lying on the metal surface as in the case of the unmodified pentacene. The weak interaction with the metal substrate causes the molecular dissociation to occur 60 K below the thermal decomposition taking place in thick drop-cast films.

  3. Learning probabilistic models of hydrogen bond stability from molecular dynamics simulation trajectories

    KAUST Repository

    Chikalov, Igor

    2011-02-15

    Background: Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. They form and break while a protein deforms, for instance during the transition from a non-functional to a functional state. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor.Methods: This paper describes inductive learning methods to train protein-independent probabilistic models of H-bond stability from molecular dynamics (MD) simulation trajectories of various proteins. The training data contains 32 input attributes (predictors) that describe an H-bond and its local environment in a conformation c and the output attribute is the probability that the H-bond will be present in an arbitrary conformation of this protein achievable from c within a time duration ?. We model dependence of the output variable on the predictors by a regression tree.Results: Several models are built using 6 MD simulation trajectories containing over 4000 distinct H-bonds (millions of occurrences). Experimental results demonstrate that such models can predict H-bond stability quite well. They perform roughly 20% better than models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a conformation. In most tests, about 80% of the 10% H-bonds predicted as the least stable are actually among the 10% truly least stable. The important attributes identified during the tree construction are consistent with previous findings.Conclusions: We use inductive learning methods to build protein-independent probabilistic models to study H-bond stability, and demonstrate that the models perform better than H-bond energy alone. 2011 Chikalov et al; licensee BioMed Central Ltd.

  4. Polymer Nanofibers with Outstanding Thermal Conductivity and Thermal Stability: Fundamental Linkage between Molecular Characteristics and Macroscopic Thermal Properties

    CERN Document Server

    Zhang, Teng; Luo, Tengfei

    2014-01-01

    Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the fundamental relations between the thermal conductivity and thermal stability of polymer nanofibers and their molecular characteristics by studying the temperature-induced phase transitions and thermal transport of a series of polymer nanofibers. Ten different polymer nanofibers with systematically chosen molecular structures are studied using large scale molecular dynamics simulations. We found that high thermal conductivity and good thermal stability can be achieved in polymers with rigid backbones, exemplified by {\\pi}-conjugated polymers, due to suppressed segmental rotations and large phonon group velocities. The low probability of segmental rotation does not only prevent temperature-induced phase transition but also enables long phonon mean free paths due to reduced di...

  5. Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques

    Science.gov (United States)

    Fournier, René; Mohareb, Amir

    2016-01-01

    We devised a global optimization (GO) strategy for optimizing molecular properties with respect to both geometry and chemical composition. A relative index of thermodynamic stability (RITS) is introduced to allow meaningful energy comparisons between different chemical species. We use the RITS by itself, or in combination with another calculated property, to create an objective function F to be minimized. Including the RITS in the definition of F ensures that the solutions have some degree of thermodynamic stability. We illustrate how the GO strategy works with three test applications, with F calculated in the framework of Kohn-Sham Density Functional Theory (KS-DFT) with the Perdew-Burke-Ernzerhof exchange-correlation. First, we searched the composition and configuration space of CmHnNpOq (m = 0-4, n = 0-10, p = 0-2, q = 0-2, and 2 ≤ m + n + p + q ≤ 12) for stable molecules. The GO discovered familiar molecules like N2, CO2, acetic acid, acetonitrile, ethane, and many others, after a small number (5000) of KS-DFT energy evaluations. Second, we carried out a GO of the geometry of Cu m Snn + (m = 1, 2 and n = 9-12). A single GO run produced the same low-energy structures found in an earlier study where each Cu m S nn + species had been optimized separately. Finally, we searched bimetallic clusters AmBn (3 ≤ m + n ≤ 6, A,B= Li, Na, Al, Cu, Ag, In, Sn, Pb) for species and configurations having a low RITS and large highest occupied Molecular Orbital (MO) to lowest unoccupied MO energy gap (Eg). We found seven bimetallic clusters with Eg > 1.5 eV.

  6. Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques.

    Science.gov (United States)

    Fournier, René; Mohareb, Amir

    2016-01-14

    We devised a global optimization (GO) strategy for optimizing molecular properties with respect to both geometry and chemical composition. A relative index of thermodynamic stability (RITS) is introduced to allow meaningful energy comparisons between different chemical species. We use the RITS by itself, or in combination with another calculated property, to create an objective function F to be minimized. Including the RITS in the definition of F ensures that the solutions have some degree of thermodynamic stability. We illustrate how the GO strategy works with three test applications, with F calculated in the framework of Kohn-Sham Density Functional Theory (KS-DFT) with the Perdew-Burke-Ernzerhof exchange-correlation. First, we searched the composition and configuration space of CmHnNpOq (m = 0-4, n = 0-10, p = 0-2, q = 0-2, and 2 ≤ m + n + p + q ≤ 12) for stable molecules. The GO discovered familiar molecules like N2, CO2, acetic acid, acetonitrile, ethane, and many others, after a small number (5000) of KS-DFT energy evaluations. Second, we carried out a GO of the geometry of CumSnn (+) (m = 1, 2 and n = 9-12). A single GO run produced the same low-energy structures found in an earlier study where each CumSnn (+) species had been optimized separately. Finally, we searched bimetallic clusters AmBn (3 ≤ m + n ≤ 6, A,B= Li, Na, Al, Cu, Ag, In, Sn, Pb) for species and configurations having a low RITS and large highest occupied Molecular Orbital (MO) to lowest unoccupied MO energy gap (Eg). We found seven bimetallic clusters with Eg > 1.5 eV. PMID:26772561

  7. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    CERN Document Server

    Verkhovtsev, Alexey V; Solov'yov, Andrey V

    2014-01-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order t...

  8. Molecular Dynamics Study of Stability and Diffusion of Graphene-Based Drug Delivery Systems

    Directory of Open Access Journals (Sweden)

    Xiunan Wang

    2015-01-01

    Full Text Available Graphene, a two-dimensional nanomaterial with unique biomedical properties, has attracted great attention due to its potential applications in graphene-based drug delivery systems (DDS. In this work graphene sheets with various sizes and graphene oxide functionalized with polyethylene glycol (GO-PEG are utilized as nanocarriers to load anticancer drug molecules including CE6, DOX, MTX, and SN38. We carried out molecular dynamics calculations to explore the energetic stabilities and diffusion behaviors of the complex systems with focuses on the effects of the sizes and functionalization of graphene sheets as well as the number and types of drug molecules. Our study shows that the binding of graphene-drug complex is favorable when the drug molecules and finite graphene sheets become comparable in sizes. The boundaries of finite sized graphene sheets restrict the movement of drug molecules. The double-side loading often slows down the diffusion of drug molecules compared with the single-side loading. The drug molecules bind more strongly with GO-PEG than with pristine graphene sheets, demonstrating the advantages of functionalization in improving the stability and biocompatibility of graphene-based DDS.

  9. Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

    Science.gov (United States)

    Verkhovtsev, Alexey V.; Schramm, Stefan; Solov'yov, Andrey V.

    2014-09-01

    The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the (12,0) nanotube consisting of 720 carbon atoms and the icosahedral Ni309 cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order to validate the parameters of the Ni-C interaction utilized in the simulations, DFT calculations of the potential energy surface for carbon-nickel compounds are performed. The calculated dissociation energy of the Ni-C bond is in good agreement with the values, which correspond to the case of a stable and not deformed nanotube simulated within the MD approach.

  10. Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations

    Science.gov (United States)

    Xydou, A.; Parviainen, S.; Aicheler, M.; Djurabekova, F.

    2016-09-01

    By means of molecular dynamic simulations, the stability of cylindrical voids is examined with respect to the diffusion bonding procedure. To do this, the effect of grain boundaries between the grains of different crystallographic orientations on the void closing time was studied at high temperatures from 0.7 up to 0.94 of the bulk melting temperature ({{T}\\text{m}} ). The diameter of the voids varied from 3.5 to 6.5 nm. A thermal instability occurring at high temperatures at the surface of the void placed in a grain boundary triggered the eventual closure of the void at all examined temperatures. The closing time has an exponential dependence on the examined temperature values. A model based on the defect diffusion theory is developed to predict the closing time for voids of macroscopic size. The diffusion coefficient within the grain boundaries is found to be overall higher than the diffusion coefficient in the region around the void surface. The activation energy for the diffusion in the grain boundary is calculated based on molecular dynamic simulations. This value agrees well with the experimental given in the Ashby maps for the creep in copper via Coble GB diffusion.

  11. Balancing an accurate representation of the molecular surface in generalized Born formalisms with integrator stability in molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Feig, M.

    2006-01-01

    Roč. 27, č. 6 (2006), s. 719-729. ISSN 0192-8651 Keywords : molecular surface * generalized Born formalisms * molecular dynamic simulations Subject RIV: CC - Organic Chemistry Impact factor: 4.893, year: 2006

  12. Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers by in silico molecular docking, molecular dynamics, and binding free energy calculations.

    Science.gov (United States)

    Tripathi, Shubhandra; Kumar, Akhil; Kumar, B Sathish; Negi, Arvind S; Sharma, Ashok

    2016-06-01

    Microtubule stabilizers provide an important mode of treatment via mitotic cell arrest of cancer cells. Recently, we reported two novel neolignans derivatives Cmp10 and Cmp19 showing anticancer activity and working as microtubule stabilizers at micromolar concentrations. In this study, we have explored the binding site, mode of binding, and stabilization by two novel microtubule stabilizers Cmp10 and Cmp19 using in silico molecular docking, molecular dynamics (MD) simulation, and binding free energy calculations. Molecular docking studies were performed to explore the β-tubulin binding site of Cmp10 and Cmp19. Further, MD simulations were used to probe the β-tubulin stabilization mechanism by Cmp10 and Cmp19. Binding affinity was also compared for Cmp10 and Cmp19 using binding free energy calculations. Our docking results revealed that both the compounds bind at Ptxl binding site in β-tubulin. MD simulation studies showed that Cmp10 and Cmp19 binding stabilizes M-loop (Phe272-Val288) residues of β-tubulin and prevent its dynamics, leading to a better packing between α and β subunits from adjacent tubulin dimers. In addition, His229, Ser280 and Gln281, and Arg278, Thr276, and Ser232 were found to be the key amino acid residues forming H-bonds with Cmp10 and Cmp19, respectively. Consequently, binding free energy calculations indicated that Cmp10 (-113.655 kJ/mol) had better binding compared to Cmp19 (-95.216 kJ/mol). This study provides useful insight for better understanding of the binding mechanism of Cmp10 and Cmp19 and will be helpful in designing novel microtubule stabilizers. PMID:26212016

  13. MOLECULAR-DYNAMICS SIMULATION OF THE STABILITY OF A 22-RESIDUE ALPHA-HELIX IN WATER AND 30-PERCENT TRIFLUOROETHANOL

    NARCIS (Netherlands)

    VANBUUREN, AR; BERENDSEN, HJC

    1993-01-01

    A molecular dynamics (MD) simulation was performed on the alpha-helix H8-HC5, the C-terminal part of myoglobin (residue 132-153), under periodic boundary conditions in two different solutions, water and water with 30% (v/v) 2,2,2-trifluoroethanol (TFE), at 300 K to investigate the stability of the h

  14. Interference stabilization of autoionizing states in molecular $N_2$ studied by time- and angular-resolved photoelectron spectroscopy

    CERN Document Server

    Eckstein, Martin; Yang, Chung-Hsin; Sansone, Giuseppe; Vrakking, Marc J J; Ivanov, Misha; Kornilov, Oleg

    2016-01-01

    An autoionizing resonance in molecular N$_2$ is excited by an ultrashort XUV pulse and probed by a subsequent weak IR pulse, which ionizes the contributing Rydberg states. Time- and angular-resolved photoelectron spectra recorded with a velocity map imaging spectrometer reveal two electronic contributions with different angular distributions. One of them has an exponential decay rate of $20\\pm5$ fs, while the other one is shorter than 10 fs. This observation is interpreted as a manifestation of interference stabilization involving the two overlapping discrete Rydberg states. A formalism of interference stabilization for molecular ionization is developed and applied to describe the autoionizing resonance. The results of calculations reveal, that the effect of the interference stabilization is facilitated by rotationally-induced couplings of electronic states with different symmetry.

  15. Stability of Culex quinquefasciatus resistance to Bacillus sphaericus evaluated by molecular tools.

    Science.gov (United States)

    Amorim, Liliane Barbosa; de Barros, Rosineide Arruda; Chalegre, Karlos Diogo de Melo; de Oliveira, Cláudia Maria Fontes; Regis, Lêda Narcisa; Silva-Filha, Maria Helena Neves Lobo

    2010-04-01

    Bacillus sphaericus binary toxin action on Culex quinquefasciatus larvae relies on the binding to Cqm1alpha-glucosidases, which act as midgut receptors. Resistance of two laboratory-selected colonies is associated with the allele cqm1(REC) that prevents Cqm1 expression as membrane-bound molecules. This study evaluated stability of resistance after the interruption of selection pressure and introduction of susceptible individuals in these colonies. Bioassays showed that frequency of resistant larvae did not decrease throughout 11 generations, under these conditions, and it was associated to a similar frequency of larvae lacking the Cqm1alpha-glucosidase receptor, detected by in gel enzymatic assays. Direct screening of the cqm1(REC) allele, by specific PCR, showed that its frequency remained stable throughout 11 generations. Parental resistant colony did not display biological costs regarding fecundity, fertility and pupal weight and data from susceptibility assays, enzymatic assays and PCR screening showed that cqm1(REC) was not disfavored in competition with the susceptible allele and persisted in the progenies, in the lack of selection pressure. Characterization of molecular basis of resistance is essential for developing diagnostic tools and data have relevant implication for the establishment of strategies for resistance management. PMID:20211258

  16. Stabilization

    Directory of Open Access Journals (Sweden)

    Muhammad H. Al-Malack

    2016-07-01

    Full Text Available Fuel oil flyash (FFA produced in power and water desalination plants firing crude oils in the Kingdom of Saudi Arabia is being disposed in landfills, which increases the burden on the environment, therefore, FFA utilization must be encouraged. In the current research, the effect of adding FFA on the engineering properties of two indigenous soils, namely sand and marl, was investigated. FFA was added at concentrations of 5%, 10% and 15% to both soils with and without the addition of Portland cement. Mixtures of the stabilized soils were thoroughly evaluated using compaction, California Bearing Ratio (CBR, unconfined compressive strength (USC and durability tests. Results of these tests indicated that stabilized sand mixtures could not attain the ACI strength requirements. However, marl was found to satisfy the ACI strength requirement when only 5% of FFA was added together with 5% of cement. When the FFA was increased to 10% and 15%, the mixture’s strength was found to decrease to values below the ACI requirements. Results of the Toxicity Characteristics Leaching Procedure (TCLP, which was performed on samples that passed the ACI requirements, indicated that FFA must be cautiously used in soil stabilization.

  17. Molecular mechanism of mutant p53 stabilization: the role of HSP70 and MDM2.

    Directory of Open Access Journals (Sweden)

    Milena Wiech

    Full Text Available Numerous p53 missense mutations possess gain-of-function activities. Studies in mouse models have demonstrated that the stabilization of p53 R172H (R175H in human mutant protein, by currently unknown factors, is a prerequisite for its oncogenic gain-of-function phenotype such as tumour progression and metastasis. Here we show that MDM2-dependent ubiquitination and degradation of p53 R175H mutant protein in mouse embryonic fibroblasts is partially inhibited by increasing concentration of heat shock protein 70 (HSP70/HSPA1-A. These phenomena correlate well with the appearance of HSP70-dependent folding intermediates in the form of dynamic cytoplasmic spots containing aggregate-prone p53 R175H and several molecular chaperones. We propose that a transient but recurrent interaction with HSP70 may lead to an increase in mutant p53 protein half-life. In the presence of MDM2 these pseudoaggregates can form stable amyloid-like structures, which occasionally merge into an aggresome. Interestingly, formation of folding intermediates is not observed in the presence of HSC70/HSPA8, the dominant-negative K71S variant of HSP70 or HSP70 inhibitor. In cancer cells, where endogenous HSP70 levels are already elevated, mutant p53 protein forms nuclear aggregates without the addition of exogenous HSP70. Aggregates containing p53 are also visible under conditions where p53 is partially unfolded: 37°C for temperature-sensitive variant p53 V143A and 42°C for wild-type p53. Refolding kinetics of p53 indicate that HSP70 causes transient exposure of p53 aggregate-prone domain(s. We propose that formation of HSP70- and MDM2-dependent protein coaggregates in tumours with high levels of these two proteins could be one of the mechanisms by which mutant p53 is stabilized. Moreover, sequestration of p73 tumour suppressor protein by these nuclear aggregates may lead to gain-of-function phenotypes.

  18. Biochemical Stability and Molecular Dynamic Characterization of Aspergillus fumigatus Cystathionine γ-Lyase in Response to Various Reaction Effectors

    KAUST Repository

    El-Sayed, Ashraf S.A.

    2015-08-11

    Cystathionine γ-lyase (CGL) is a key enzyme in the methionine-cysteine cycle in all living organisms forming cysteine, α-ketobutyrate and ammonia via homocysteine and cystathionine intermediates. Although, human and plant CGLs have been extensively studied at the molecular and mechanistic levels, there has been little work on the molecular and catalytic properties of fungal CGL. Herein, we studied in detail for the first time the molecular and catalytic stability of Aspergillus fumigatus CGL, since conformational instability, inactivation and structural antigenicity are the main limitations of the PLP-dependent enzymes on various therapeutic uses. We examined these properties in response to buffer compositions, stabilizing and destabilizing agents using Differential Scanning Fluorometery (DSF), steady state and gel-based fluorescence of the intrinsic hydrophobic core, stability of internal aldimine linkage and catalytic properties. The activity of the recombinant A. fumigatus CGL was 13.8 U/mg. The melting temperature (Tm) of CGL in potassium phosphate buffer (pH 7.0-8.0) was 73.3 °C, with ∼3 °C upshifting in MES and sodium phosphate buffers (pH 7.0). The conformational thermal stability was increased in potassium phosphate, sodium phosphate and MES buffers, in contrast to Tris-HCl, HEPES (pH 7.0) and CAPS (pH 9.0-10.0). The thermal stability and activity of CGL was slightly increased in the presence of trehalose and glycerol that might be due to hydration of the enzyme backbone, unlike the denaturing effect of GdmCl and urea. Modification of surface CGL glutamic and aspartic acids had no significant effect on the enzyme conformational and catalytic stability. Molecular modeling and dynamics simulations unveil the high conformational stability of the overall scaffold of CGL with high flexibility at the non-structural regions. CGL structure has eight buried Trp residues, which are reoriented to the enzyme surface and get exposed to the solvent under

  19. In situ molecular NMR picture of bioavailable calcium stabilized as amorphous CaCO₃ biomineral in crayfish gastroliths.

    Science.gov (United States)

    Akiva-Tal, Anat; Kababya, Shifi; Balazs, Yael S; Glazer, Lilah; Berman, Amir; Sagi, Amir; Schmidt, Asher

    2011-09-01

    Bioavailable calcium is maintained by some crustaceans, in particular freshwater crayfish, by stabilizing amorphous calcium carbonate (ACC) within reservoir organs--gastroliths, readily providing the Ca(2+) needed to build a new exoskeleton. Despite the key scientific and biomedical importance of the in situ molecular-level picture of biogenic ACC and its stabilization in a bioavailable form, its description has eluded efforts to date. Herein, using multinuclear NMR, we accomplish in situ molecular-level characterization of ACC within intact gastroliths of the crayfish Cherax quadricarinatus. In addition to the known CaCO(3), chitin scaffold and inorganic phosphate (Pi), we identify within the gastrolith two primary metabolites, citrate and phosphoenolpyruvate (PEP) and quantify their abundance by applying solution NMR techniques to the gastrolith "soluble matrix." The long-standing question on the physico-chemical state of ACC stabilizing, P-bearing moieties within the gastrolith is answered directly by the application of solid state rotational-echo double-resonance (REDOR) and transferred-echo double-resonance (TEDOR) NMR to the intact gastroliths: Pi and PEP are found molecularly dispersed throughout the ACC as a solid solution. Citrate carboxylates are found < 5 Å from a phosphate (intermolecular CP distance), an interaction that must be mediated by Ca(2+). The high abundance and extensive interactions of these molecules with the ACC matrix identify them as the central constituents stabilizing the bioavailable form of calcium. This study further emphasizes that it is imperative to characterize the intact biogenic CaCO(3). Solid state NMR spectroscopy is shown to be a robust and accessible means of determining composition, internal structure, and molecular functionality in situ. PMID:21873244

  20. Stability optimisation of molecular electronic devices based on  nanoelectrode–nanoparticle bridge platform in air and different storage liquids

    Energy Technology Data Exchange (ETDEWEB)

    Jafri, S. H. M. [Mirpur University of Science and Technology, Department of Electrical Engineering (Pakistan); Blom, T. [Uppsala University, The Ångström Laboratory, Department of Engineering Sciences (Sweden); Wallner, A.; Ottosson, H., E-mail: Henrik.Ottosson@kemi.uu.se [Uppsala University, The Biomedical Centre, Department of Chemistry (Sweden); Leifer, K., E-mail: Klaus.Leifer@angstrom.uu.se [Uppsala University, The Ångström Laboratory, Department of Engineering Sciences (Sweden)

    2014-12-15

    The long-term stability of metal nanoparticle–molecule junctions in molecular electronic devices based on nanoelectrodes (NEL) is a major challenge in the effort to bring related molecular electronic devices to application. To optimize the reproducibility of molecular electronic nanodevices, the time-dependent modification of such junctions as exposed to different media needs to be known. Here, we have studied (1) the stability of Au-NEL and (2) the electrical stability of molecule–Au nanoparticle (AuNP) junctions themselves with the molecule being  1,8-octanedithiol (ODT). Both the NELs only and the junctions were exposed to air and liquids such as deionized water, tetrahydrofuran, toluene and tetramethylethylenediamine (TMEDA) over a period of 1 month. The nanogaps remained stable in width when stored in either deionized water or toluene, whereas the current through 1,8-octanedithiol–NP junctions remained most stable when stored in TMEDA as compared to other solvents. Although it is difficult to follow the chemical processes in such devices in the 10-nm range with analytical methods, the behavior can be interpreted from known interactions of solvent molecules with electrodes and ODT.

  1. Stability optimisation of molecular electronic devices based on  nanoelectrode–nanoparticle bridge platform in air and different storage liquids

    International Nuclear Information System (INIS)

    The long-term stability of metal nanoparticle–molecule junctions in molecular electronic devices based on nanoelectrodes (NEL) is a major challenge in the effort to bring related molecular electronic devices to application. To optimize the reproducibility of molecular electronic nanodevices, the time-dependent modification of such junctions as exposed to different media needs to be known. Here, we have studied (1) the stability of Au-NEL and (2) the electrical stability of molecule–Au nanoparticle (AuNP) junctions themselves with the molecule being  1,8-octanedithiol (ODT). Both the NELs only and the junctions were exposed to air and liquids such as deionized water, tetrahydrofuran, toluene and tetramethylethylenediamine (TMEDA) over a period of 1 month. The nanogaps remained stable in width when stored in either deionized water or toluene, whereas the current through 1,8-octanedithiol–NP junctions remained most stable when stored in TMEDA as compared to other solvents. Although it is difficult to follow the chemical processes in such devices in the 10-nm range with analytical methods, the behavior can be interpreted from known interactions of solvent molecules with electrodes and ODT

  2. The Effect of Small Cosolutes that Mimic Molecular Crowding Conditions on the Stability of Triplexes Involving Duplex DNA.

    Science.gov (United States)

    Aviñó, Anna; Mazzini, Stefania; Gargallo, Raimundo; Eritja, Ramon

    2016-01-01

    Triplex stability is studied in crowding conditions using small cosolutes (ethanol, acetonitrile and dimethylsulfoxide) by ultraviolet (UV), circular dichroism (CD) and nuclear magnetic resonance (NMR) spectroscopies. The results indicate that the triplex is formed preferentially when the triplex forming oligonucleotide (TFO) is RNA. In addition, DNA triplexes (D:D·D) are clearly less stable in cosolute solutions while the stability of the RNA triplexes (R:D·D) is only slightly decreased. The kinetic of triplex formation with RNA-TFO is slower than with DNA-TFO and the thermal stability of the triplex is increased with the salt concentration in EtOH-water solutions. Accordingly, RNA could be considered a potential molecule to form a stable triplex for regulatory purposes in molecular crowding conditions. PMID:26861295

  3. The Effect of Small Cosolutes that Mimic Molecular Crowding Conditions on the Stability of Triplexes Involving Duplex DNA

    Directory of Open Access Journals (Sweden)

    Anna Aviñó

    2016-02-01

    Full Text Available Triplex stability is studied in crowding conditions using small cosolutes (ethanol, acetonitrile and dimethylsulfoxide by ultraviolet (UV, circular dichroism (CD and nuclear magnetic resonance (NMR spectroscopies. The results indicate that the triplex is formed preferentially when the triplex forming oligonucleotide (TFO is RNA. In addition, DNA triplexes (D:D·D are clearly less stable in cosolute solutions while the stability of the RNA triplexes (R:D·D is only slightly decreased. The kinetic of triplex formation with RNA-TFO is slower than with DNA-TFO and the thermal stability of the triplex is increased with the salt concentration in EtOH-water solutions. Accordingly, RNA could be considered a potential molecule to form a stable triplex for regulatory purposes in molecular crowding conditions.

  4. On-chip multi spectral frequency standard replication by stabilizing a microring resonator to a molecular line

    Science.gov (United States)

    Zektzer, Roy; Stern, Liron; Mazurski, Noa; Levy, Uriel

    2016-07-01

    Stabilized laser lines are highly desired for myriad of applications ranging from precise measurements to optical communications. While stabilization can be obtained by using molecular or atomic absorption references, these are limited to specific frequencies. On the other hand, resonators can be used as wide band frequency references. Unfortunately, such resonators are unstable and inaccurate. Here, we propose and experimentally demonstrate a chip-scale multispectral frequency standard replication operating in the spectral range of the near IR. This is obtained by frequency locking a microring resonator (MRR) to an acetylene absorption line. The MRR consists of a Si3N4 waveguides with microheater on top of it. The thermo-optic effect is utilized to lock one of the MRR resonances to an acetylene line. This locked MRR is then used to stabilize other laser sources at 980 nm and 1550 nm wavelength. By beating the stabilized laser to another stabilized laser, we obtained frequency instability floor of 4 ×10-9 at around 100 s in terms of Allan deviation. Such stable and accurate chip scale sources are expected to serve as important building block in diverse fields such as communication and metrology.

  5. Thermal stability of metallic single-walled carbon nanotubes: an O(N) tight-binding molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Order(N) tight-binding molecular dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic single-walled carbon nanotubes (SWCNTs). Periodic boundary conditions (PBCs) are applied in the axial direction. The velocity Verlet algorithm along with the canonical ensemble molecular dynamics (NVT) is used to simulate the tubes at the targeted temperatures. The effects of slow and rapid temperature increases on the physical characteristics, structural stability and the energetics of the tube are investigated and compared. Simulations are carried out starting from room temperature and the temperature is raised in steps of 300 K. The stability of the simulated metallic SWCNT is examined at each step before it is heated to higher temperatures. The first indication of structural deformation is observed at 600 K. For higher heat treatments the deformations are more pronounced and the bond-breaking temperature is reached around 2500 K. Gradual (slow) heating and thermal equilibrium (fast heating) methods give the value of radial thermal expansion coefficient in the temperature range between 300 and 600 K as 0.31 x 10-5 and 0.089 x 10-5 K-1, respectively. After 600 K, both methods give the same value of 0.089 x 10-5 K-1. The ratio of the total energy per atom with respect to temperature is found to be 3 x 10-4 eV K-1

  6. Steric stabilization of nanoparticles with grafted low molecular weight ligands in highly concentrated brines including divalent ions.

    Science.gov (United States)

    Worthen, Andrew J; Tran, Vu; Cornell, Kevin A; Truskett, Thomas M; Johnston, Keith P

    2016-02-21

    Whereas numerous studies of stabilization of nanoparticles (NPs) in electrolytes have examined biological fluids, the interest has grown recently in media with much higher ionic strengths including seawater and brines relevant to environmental science and subsurface oil and gas reservoirs. Given that electrostatic repulsion is limited at extremely high ionic strengths due to charge screening, we have identified ligands that are well solvated in concentrated brine containing divalent cations and thus provide steric stabilization of silica nanoparticles. Specifically, the hydrodynamic diameter of silica nanoparticles with grafted low molecular weight ligands, a diol ether, [3-(2,3-dihydroxypropoxy)propyl]-trimethoxysilane, and a zwitterionic sulfobetaine, 3-([dimethyl(3-trimethoxysilyl)propyl]ammonio)propane-1-sulfonate, is shown with dynamic light scattering to remain essentially constant, indicating lack of aggregation, at room temperature and up to 80 °C for over 30 days. An extended DLVO model signifies that steric stabilization is strongly dominant against van der Waals attraction for ∼10 nm particles given that these ligands are well solvated even in highly concentrated brine. In contrast, polyethylene glycol oligomers do not provide steric stabilization at elevated temperatures, even at conditions where the ligands are soluble, indicating complicating factors including bridging of the ether oxygens by divalent cations. PMID:26758382

  7. Arginine inhibits aggregation of α-lactalbumin but also decreases its stability: Calorimetric, spectroscopic, and molecular dynamics studies

    International Nuclear Information System (INIS)

    Highlights: • Arginine inhibits aggregation of α-lactalbumin, however, it destabilizes the protein. • ITC results show favorable interactions between α-lactalbumin and arginine. • Strong interactions of guanidinium group with α-lactalbumin leads to its destabilization. • Like charges repulsions decreases the severity of the destabilization. - Abstract: Arginine (Arg) has long been used to inhibit aggregation of proteins. Despite its frequent use in inhibition of aggregation, the exact mechanism of aggregation and the effect of Arg on the conformation and stability of proteins are still not well understood. In the present study, spectroscopic, calorimetric, and molecular dynamics methods have been used to understand the mechanism of inhibition of aggregation of α-lactalbumin (α-LA) by Arg along with its effect on stability of the protein. It is observed that although Arg inhibits aggregation of α-LA, it also decreases stability of the protein. The results suggest that strong favorable interactions between α-LA and guanidinium group of Arg decrease the stability of the protein. The results also suggest that the guanidinium group preferentially interacts with Gln, Asn and negatively charged residues through hydrogen bonding and electrostatic interactions

  8. Molecular Control of Vascular Tube Morphogenesis and Stabilization: Regulation by Extracellular Matrix, Matrix Metalloproteinases, and Endothelial Cell-Pericyte Interactions

    Science.gov (United States)

    Davis, George E.; Stratman, Amber N.; Sacharidou, Anastasia

    Recent studies have revealed a critical role for both extracellular matrices and matrix metalloproteinases in the molecular control of vascular morphogenesis and stabilization in three-dimensional (3D) tissue environments. Key interactions involve endothelial cells (ECs) and pericytes, which coassemble to affect vessel formation, remodeling, and stabilization events during development and postnatal life. EC-pericyte interactions control extracellular matrix remodeling events including vascular basement membrane matrix assembly, a necessary step for endothelial tube maturation and stabilization. ECs form tube networks in 3D extracellular matrices in a manner dependent on integrins, membrane-type metalloproteinases, and the Rho GTPases, Cdc42 and Rac1. Recent work has defined an EC lumen signaling complex of proteins composed of these proteins that controls 3D matrix-specific signaling events required for these processes. The EC tube formation process results in the creation of a network of proteolytically generated vascular guidance tunnels. These tunnels are physical matrix spaces that regulate vascular tube remodeling and represent matrix conduits into which pericytes are recruited to allow dynamic cell-cell interactions with ECs. These dynamic EC-pericyte interactions induce vascular basement membrane matrix deposition, leading to vessel maturation and stabilization.

  9. Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

    CERN Document Server

    Rossi, Mariana; Ceriotti, Michele

    2016-01-01

    Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form: A real challenge due to the combinatorial search space, and the complex interplay of subtle effects that work together to determine the relative stability of different structures. Here we take a comprehensive approach based on different flavors of thermodynamic integration in order to estimate all contributions to the free energies of these systems with density-functional theory, including the oft-neglected anharmonic contributions and nuclear quantum effects. We take the two main stable forms of paracetamol as a paradigmatic example. We find that anharmonic contributions, different descriptions of van der Waals interactions, and nuclear quantum effects all matter to quantitatively determine the stability of different phases. Our analysis highlights the many challenge...

  10. Thermodynamic stability and crystallization behavior of molecular complexes with TEP host

    Science.gov (United States)

    Fijiwara, Atsushi; Kitamura, Mitsutaka

    2013-06-01

    In the crystallization of molecular complex (co-crystal, clathrate complex), polymorphism in regard to the host structure frequently appears. Previously, we studied the release process of the biocide, CMI (5-chloro-2-methyl-4-isothiazolin-3-one) from the molecular complex with TEP (1,1,2,2-tetrakis(4-hydroxyphenyl)ethane) (TEP·2CMI) in methanol-water mixed solvents. It was clear that the release process of the biocide (CMI) is composed of the transformation from the TEP·2CMI crystal to a more stable molecular complex crystal with solvent. In this work, the crystallization was performed in the methanol solutions including TEP and CMI at constant temperature (298 K and 308 K). It appeared that two kinds of TEP molecular complexes (TEP·2CMI and TEP·2MeOH) crystallize competitively. The crystallization zone of each molecular complex was shown in the map using the coordinates of initial concentrations of TEP and CMI. In the boundary zone both molecular complexes appeared and the transformation from TEP·2CMI to TEP·2MeOH was observed, indicating that the stable form is TEP·2MeOH. Without the boundary zone the corresponding stable form crystallized in each zone. The value of the initial concentration ratio of CMI/TEP for the selective crystallization of TEP·2CMI was higher at 298 K (1.54) than that (1.36) at 308 K. The equilibrium concentrations of TEP and CMI in the presence of two molecular complexes were expressed using the dissociation constants of the molecular complexes and it was indicated that the dissociation of TEP·2CMI highly increases with temperature

  11. Radioactive nuclear waste stabilization - Aspects of solid-state molecular engineering and applied geochemistry

    Science.gov (United States)

    Haggerty, S. E.

    1983-01-01

    Stabilization techniques for the storage of radioactive wastes are surveyed, with emphasis on immobilization in a primary barrier of synthetic rock. The composition, half-life, and thermal-emission characteristics of the wastes are shown to require thermally stable immobilization enduring at least 100,000 years. Glass materials are determined to be incapable of withstanding the expected conditions, average temperatures of 100-500 C for the first 100 years. The geological-time stability of crystalline materials, ceramics or synthetic rocks, is examined in detail by comparing their components with similar naturally occurring minerals, especially those containing the same radioactive elements. The high-temperature environment over the first 100 years is seen as stabilizing, since it can recrystallize radiation-induced metamicts. The synthetic-rock stabilization technique is found to be essentially feasible, and improvements are suggested, including the substitution of nepheline with freudenbergite and priderite for alkaline-waste stabilization, the maintenance of low oxygen fugacity, and the dilution of the synthetic-rock pellets into an inert medium.

  12. Cation-pi interactions stabilize the structure of the antimicrobial peptide indolicidin near membranes: molecular dynamics simulations

    DEFF Research Database (Denmark)

    Khandelia, Himanshu; Kaznessis, Yiannis N

    2007-01-01

    We implemented molecular dynamics simulations of the 13-residue antimicrobial peptide indolicidin (ILPWKWPWWPWRR-NH2) in dodecylphosphocholine (DPC) and sodium dodecyl sulfate (SDS) micelles. In DPC, a persistent cation-pi interaction between TRP11 and ARG13 defined the structure of the peptide...... residues to the sulfate groups leads to an extended peptide structure. To the best of our knowledge, this is the first time that a cation-pi interaction between peptide side chains has been shown to stabilize the structure of a small antimicrobial peptide. The simulations are in excellent agreement with...

  13. Molecular Determinants of Virulence and Stability of a Reporter-Expressing H5N1 Influenza A Virus

    OpenAIRE

    Zhao, Dongming; Fukuyama, Satoshi; Yamada, Shinya; Lopes, Tiago J. S.; Maemura, Tadashi; Katsura, Hiroaki; Ozawa, Makoto; Watanabe, Shinji; Neumann, Gabriele; Kawaoka, Yoshihiro

    2015-01-01

    We previously reported that an H5N1 virus carrying the Venus reporter gene, which was inserted into the NS gene segment from the A/Puerto Rico/8/1934(H1N1) virus (Venus-H5N1 virus), became more lethal to mice, and the reporter gene was stably maintained after mouse adaptation compared with the wild-type Venus-H5N1 (WT-Venus-H5N1) virus. However, the basis for this difference in virulence and Venus stability was unclear. Here, we investigated the molecular determinants behind this virulence an...

  14. Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations

    International Nuclear Information System (INIS)

    We perform molecular dynamics simulation on cubic ZrO2 and yttria-stabilized zirconia (YSZ) to elucidate defect cluster formation resulting from radiation damage and evaluate the impact of Y dopants. Interstitial clusters composed of split-interstitial building blocks, i.e. Zr–Zr or Y–Zr were formed. Oxygen vacancies control cation defect migration; in their presence, Zr interstitials aggregate to form split interstitials, whereas in their absence Zr interstitials remain immobile, as isolated single-interstitials. Y-doping prevents interstitial cluster formation due to sequestration of oxygen vacancies

  15. Biochemical and molecular study of genetic stability in tomatoes plants rom seeds treated with low doses of X-ray

    International Nuclear Information System (INIS)

    For the extensive agricultural exploitation of vegetable radio stimulation, it is indispensable to study the genetic stability of treated varieties, having in mind X ray potentialities of inducing not only physiological but genetic changes as well. Therefore, biochemical and molecular markers were employed in tomato plants derived from irradiated seeds at low doses of X rays. For the biochemical analysis, peroxidases, polyphenoloxidases and dismutase superoxide isoenzymes were determined whereas the Random Amplification of Polymorphic DNA (RAPD) method based on Polymerase Chain Reaction (PCR) was used for the molecular analysis. When comparing the electrophoretic patterns from the control and irradiated treatments applied to the three enzymatic systems, there were not appreciable variations on the number of bands and their intensities, indicating the little variability induced in these systems by the low X ray doses. Also, from the molecular viewpoint, electrophoretic patterns showed a clear amplification of DNA by generating a total of 155 bands in all varieties studied. This molecular marker showed a high monomorphism independently of the treatments applied, with values ranging between 86 and 97 %, indicating that irradiation at low doses did not induce an important genetic variability and confirming its possible practical usefulness for stimulating some physiological processes without causing. (Author)

  16. Regulating the stability of 2D crystal structures using an oxidation state-dependent molecular conformation.

    Science.gov (United States)

    Hill, Jonathan P; Wakayama, Yutaka; Schmitt, Wolfgang; Tsuruoka, Tohru; Nakanishi, Takashi; Zandler, Melvin L; McCarty, Amy L; D'Souza, Francis; Milgrom, Lionel R; Ariga, Katsuhiko

    2006-06-14

    The oxidation state of the phenol-substituted porphyrin TDtBHPP is coupled with its structure so that its 2-electron oxidation leads to a coplanarization of the molecule and a substantial stabilization of its surface self-assembled structures adsorbed at metal substrates. PMID:16733566

  17. Molecular Packing and Arrangement Govern the Photo-Oxidative Stability of Organic Photovoltaic Materials

    KAUST Repository

    Mateker, William R.

    2015-08-19

    For long-term performance chemically robust materials are desired for organic solar cells (OSCs). Illuminating neat films of OSC materials in air and tracking the rate of absorption loss, or photobleaching, can quickly screen a material’s photo-chemical stability. In this report, we photobleach neat films of OSC materials including polymers, solution-processed oligomers, solution-processed small molecules, and vacuum-deposited small molecules. Across the materials we test, we observe photobleaching rates that span seven orders of magnitude. Furthermore, we find that the film morphology of any particular material impacts the observed photobleaching rate, and that amorphous films photobleach faster than crystalline ones. In an extreme case, films of amorphous rubrene photobleach at a rate 2500 times faster than polycrystalline films. When we compare density to photobleaching rate, we find that stability increases with density. We also investigate the relationship between backbone planarity and chemical reactivity. The polymer PBDTTPD is more photostable than it’s more twisted and less ordered furan derivitative, PBDFTPD. Finally, we relate our work to what is known about the chemical stability of structural polymers, organic pigments, and organic light emitting diode materials. For the highest chemical stability, planar materials that form dense, crystalline film morphologies should be designed for OSCs.

  18. Size and molecular flexibility of sugars determine the storage stability of freeze-dried proteins

    NARCIS (Netherlands)

    Tonnis, W. F.; Mensink, M. A.; de Jager, A.; Maarschalk, K. van der Voort; Frijlink, H. W.; Hinrichs, W. L. J.

    2015-01-01

    Protein-based biopharmaceuticals are generally produced as aqueous solutions and stored refrigerated to obtain sufficient shelf life. Alternatively, proteins may be freeze-dried in the presence of sugars to allow storage stability at ambient conditions for prolonged periods. However, to act as a sta

  19. Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation.

    Science.gov (United States)

    Su, Ji-Guo; Zhao, Shu-Xin; Wang, Xiao-Feng; Li, Chun-Hua; Li, Jing-Yuan

    2016-08-01

    Regulation of the mechanical properties of proteins plays an important role in many biological processes, and sheds light on the design of biomaterials comprised of protein. At present, strategies to regulate protein mechanical stability focus mainly on direct modulation of the force-bearing region of the protein. Interestingly, the mechanical stability of GB1 can be significantly enhanced by the binding of Fc fragments of human IgG antibody, where the binding site is distant from the force-bearing region of the protein. The mechanism of this long-range allosteric control of protein mechanics is still elusive. In this work, the impact of ligand binding on the mechanical stability of GB1 was investigated using steered molecular dynamics simulation, and a mechanism underlying the enhanced protein mechanical stability is proposed. We found that the external force causes deformation of both force-bearing region and ligand binding site. In other words, there is a long-range coupling between these two regions. The binding of ligand restricts the distortion of the binding site and reduces the deformation of the force-bearing region through a long-range allosteric communication, which thus improves the overall mechanical stability of the protein. The simulation results are very consistent with previous experimental observations. Our studies thus provide atomic-level insights into the mechanical unfolding process of GB1, and explain the impact of ligand binding on the mechanical properties of the protein through long-range allosteric regulation, which should facilitate effective modulation of protein mechanical properties. PMID:27444879

  20. The kinetic and thermodynamic sorption and stabilization of multiwalled carbon nanotubes in natural organic matter surrogate solutions: The effect of surrogate molecular weight

    International Nuclear Information System (INIS)

    Styrene sulfonate (SS) and polystyrene sulfonates (PSSs) were used as surrogates of natural organic matter to study the effect of molecular weight (from 206.2 to 70,000 Da) on their sorption by a multiwalled carbon nanotube (MWCNT) and an activated carbon (AC) and on their stabilization of MWCNT suspension. Results indicate that surface-diffusion through the liquid-sorbent boundary was the rate-controlling step of the kinetic sorption of both MWCNTs and AC, and surface-occupying and pore-filling mechanisms respectively dominated the thermodynamic sorption of MWCNTs and AC. Sorption rates and capacities of MWCNTs and AC in molecular concentration of SS and PSS decreased with increasing molecular weight. The PSSs but not SS facilitated the stabilization of MWCNT suspension because of the increased electrosteric repulsion. The PSSs with more monomers had greater capabilities to stabilize the MWCNT suspension, but the capabilities were comparable after being normalized by the total monomer number. -- Highlights: • Surface-diffusion controlled the kinetic sorption of NOM surrogates to MWCNTs and AC. • Surface-occupying mechanism dominates the thermodynamic sorption of MWCNTs. • The sorption in molecular concentration decreased with increasing Mw of the PSSs. • PSS but not SS stabilized MWCNT suspension through electrosteric repulsion. • Stabilization capabilities normalized by monomer number of the PSSs were comparable. -- Molecular weight of NOM influences its sorption on and stabilizing MWCNTs

  1. Structural features and thermal stability of molecular complexes of 25,26,27,28-Tetrahydroxycalix[4]arene with solvents

    Science.gov (United States)

    Surov, O. V.; Voronova, M. I.; Plevina, E. V.; Barannikov, V. P.; Smirnov, P. R.; Mamardashvili, N. Zh.

    2014-08-01

    A single crystal of the complex 25,26,27,28-tetrahydroxycalix[4]arene with hexane is grown via slow evaporation of a solution, and its full structure is determined. A molecular complex of 25,26,27,28-tetrahydroxycalix[4]arene with toluene is prepared for the first time, and its thermal stability is studied. The kinetic curves of the sorption of saturated vapors of acetone, acetonitrile, n-hexane, and toluene on 25,26,27,28-tetrahydroxycalix[4]arene are experimentally obtained. It is shown that the sorption of acetonitrile vapors on 25,26,27,28-tetrahydroxycalix[4]arene is characterized by a pronounced maximum corresponding to a stoichiometry of 1: 1. It is assumed that the structural reorganization of 25,26,27,28-tetrahydroxycalix[4]arene results in the transport of acetonitrile molecules within the molecular crystal, followed by complexation to form a thermodynamically stable hexagonal structure. The high thermal stability of solvates of 25,26,27,28-tetrahydroxycalix[4]arene is found to be due to the strict proportionality of the form and size of a guest molecule to those of the cavity of a host molecule.

  2. Aggregate stability as affected by polyacrylamide molecular weight, soil texture and water quality

    Science.gov (United States)

    The favorable effects of the environmentally friendly, non toxic, anionic polyacrylamide (PAM) as a soil conditioner have long been established. However, some uncertainties exist regarding the effects of PAM molecular weight (MW) on its performance as a soil amendment and the ability of PAM to penet...

  3. Molecular weight of surfactant influencing the thermo-stability of micellar dispersions

    Energy Technology Data Exchange (ETDEWEB)

    Davis, J.A. Jr.; Kunzman, W.J.

    1970-03-17

    Thermostability range of micellar dispersions useful to recover crude oil in a secondary or a tertiary oil recovery process can be shifted to higher temperatures by increasing the molecular weight of the surfactant used to obtain the micellar dispersion. These dispersions are especially useful in flooding subterranean formations wherein the temperature is above 80/sup 0/F. (19 claims)

  4. C{sub 60}-derived nanobaskets: stability, vibrational signatures, and molecular trapping

    Energy Technology Data Exchange (ETDEWEB)

    Dos Santos, S G; Pires, M S; Lemos, V; Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, Caixa Postal 6030, 60455-900 Fortaleza, Ceara (Brazil); Caetano, E W S [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil); Galvao, D S [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970, Campinas, Sao Paulo (Brazil); Sato, F [Departamento de Fisica, ICE, Universidade Federal de Juiz de Fora, 36036-330, Juiz de Fora, Minas Gerais (Brazil); Albuquerque, E L [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil)

    2009-09-30

    C{sub 60}-derived nanobaskets, with chemical formulae (symmetry point group) C{sub 40}H{sub 10} (C{sub 5v}), C{sub 39}H{sub 12} (C{sub 3v}), C{sub 46}H{sub 12} (C{sub 2v}), were investigated. Molecular dynamic simulations (MDSs) indicate that the molecules preserve their bonding frame for temperatures up to 300 K (simulation time 100 ps), and maintain atomic cohesion for at least 4 ps at temperatures up to 3500 K. The infrared spectra of the C{sub 60}-derived nanobaskets were simulated through density functional theory (DFT) calculations, allowing for the attribution of infrared signatures specific to each carbon nanobasket. The possibility of using C{sub 60}-derived nanobaskets as molecular containers is demonstrated by performing a DFT study of their bonding to hydrogen, water, and L-alanine. The carbon nanostructures presented here show a higher bonding energy ({approx}1.0 eV), suggesting that a family of nanostructures, C{sub n}-derived (n = 60,70,76,80, etc) nanobaskets, could work as molecular containers, paving the way for future developments such as tunable traps for complex molecular systems.

  5. Bcl-2 regulates HIF-1alpha protein stabilization in hypoxic melanoma cells via the molecular chaperone HSP90.

    Directory of Open Access Journals (Sweden)

    Daniela Trisciuoglio

    Full Text Available BACKGROUND: Hypoxia-Inducible Factor 1 (HIF-1 is a transcription factor that is a critical mediator of the cellular response to hypoxia. Enhanced levels of HIF-1alpha, the oxygen-regulated subunit of HIF-1, is often associated with increased tumour angiogenesis, metastasis, therapeutic resistance and poor prognosis. It is in this context that we previously demonstrated that under hypoxia, bcl-2 protein promotes HIF-1/Vascular Endothelial Growth Factor (VEGF-mediated tumour angiogenesis. METHODOLOGY/PRINCIPAL FINDINGS: By using human melanoma cell lines and their stable or transient derivative bcl-2 overexpressing cells, the current study identified HIF-1alpha protein stabilization as a key regulator for the induction of HIF-1 by bcl-2 under hypoxia. We also demonstrated that bcl-2-induced accumulation of HIF-1alpha protein during hypoxia was not due to an increased gene transcription or protein synthesis. In fact, it was related to a modulation of HIF-1alpha protein expression at a post-translational level, indeed its degradation rate was faster in the control lines than in bcl-2 transfectants. The bcl-2-induced HIF-1alpha stabilization in response to low oxygen tension conditions was achieved through the impairment of ubiquitin-dependent HIF-1alpha degradation involving the molecular chaperone HSP90, but it was not dependent on the prolyl hydroxylation of HIF-1alpha protein. We also showed that bcl-2, HIF-1alpha and HSP90 proteins form a tri-complex that may contribute to enhancing the stability of the HIF-1alpha protein in bcl-2 overexpressing clones under hypoxic conditions. Finally, by using genetic and pharmacological approaches we proved that HSP90 is involved in bcl-2-dependent stabilization of HIF-1alpha protein during hypoxia, and in particular the isoform HSP90beta is the main player in this phenomenon. CONCLUSIONS/SIGNIFICANCE: We identified the stabilization of HIF-1alpha protein as a mechanism through which bcl-2 induces the

  6. Bcl-2 Regulates HIF-1α Protein Stabilization in Hypoxic Melanoma Cells via the Molecular Chaperone HSP90

    Science.gov (United States)

    Trisciuoglio, Daniela; Gabellini, Chiara; Desideri, Marianna; Ziparo, Elio; Zupi, Gabriella; Del Bufalo, Donatella

    2010-01-01

    Background Hypoxia-Inducible Factor 1 (HIF-1) is a transcription factor that is a critical mediator of the cellular response to hypoxia. Enhanced levels of HIF-1α, the oxygen-regulated subunit of HIF-1, is often associated with increased tumour angiogenesis, metastasis, therapeutic resistance and poor prognosis. It is in this context that we previously demonstrated that under hypoxia, bcl-2 protein promotes HIF-1/Vascular Endothelial Growth Factor (VEGF)-mediated tumour angiogenesis. Methodology/Principal Findings By using human melanoma cell lines and their stable or transient derivative bcl-2 overexpressing cells, the current study identified HIF-1α protein stabilization as a key regulator for the induction of HIF-1 by bcl-2 under hypoxia. We also demonstrated that bcl-2-induced accumulation of HIF-1α protein during hypoxia was not due to an increased gene transcription or protein synthesis. In fact, it was related to a modulation of HIF-1α protein expression at a post-translational level, indeed its degradation rate was faster in the control lines than in bcl-2 transfectants. The bcl-2-induced HIF-1α stabilization in response to low oxygen tension conditions was achieved through the impairment of ubiquitin-dependent HIF-1α degradation involving the molecular chaperone HSP90, but it was not dependent on the prolyl hydroxylation of HIF-1α protein. We also showed that bcl-2, HIF-1α and HSP90 proteins form a tri-complex that may contribute to enhancing the stability of the HIF-1α protein in bcl-2 overexpressing clones under hypoxic conditions. Finally, by using genetic and pharmacological approaches we proved that HSP90 is involved in bcl-2-dependent stabilization of HIF-1α protein during hypoxia, and in particular the isoform HSP90β is the main player in this phenomenon. Conclusions/Significance We identified the stabilization of HIF-1α protein as a mechanism through which bcl-2 induces the activation of HIF-1 in hypoxic tumour cells involving the

  7. Stability of Chloropyromorphite in Ryegrass Rhizosphere as Affected by Root-Secreted Low Molecular Weight Organic Acids

    Science.gov (United States)

    Wei, Wei; Wang, Yu; Wang, Zheng; Han, Ruiming; Li, Shiyin; Wei, Zhenggui; Zhang, Yong

    2016-01-01

    Understanding the stability of chloropyromorphite (CPY) is of considerable benefit for improving risk assessment and remediation strategies in contaminated water and soil. The stability of CPY in the rhizosphere of phosphorus-deficient ryegrass was evaluated to elucidate the role of root-secreted low molecular weight organic acids (LMWOAs) on the dissolution of CPY. Results showed that CPY treatments significantly reduced the ryegrass biomass and rhizosphere pH. The presence of calcium nitrate extractable lead (Pb) and phosphorus (P) suggested that CPY in the rhizosphere could be bioavailable, because P and Pb uptake by ryegrass potentially provided a significant concentration gradient that would promote CPY dissolution. Pb accumulation and translocation in ryegrass was found to be significantly higher in P-sufficient conditions than in P-deficient conditions. CPY treatments significantly enhanced root exudation of LMWOAs irrigated with P-nutrient solution or P-free nutrient solution. Oxalic acid was the dominant species in root-secreted LMWOAs of ryegrass under P-free nutrient solution treatments, suggesting that root-secreted oxalic acid may be the driving force of root-induced dissolution of CPY. Hence, our work, provides clarifying hints on the role of LMWOAs in controlling the stability of CPY in the rhizosphere. PMID:27494023

  8. Relative stabilities of two difluorodiazene isomers: density functional and molecular orbital studies

    OpenAIRE

    Jana, Jibanananda

    2012-01-01

    Jibanananda JanaDepartment of Chemistry, Krishnagar Government College, Krishnagar, Nadia, West Bengal, IndiaAbstract: The N–N bond length in the cis isomer of difluorodiazene is shorter than that in the trans isomer, giving the cis isomer higher stability. The energy partitioning approach identifies the necessary and dictating parameters responsible for the higher N–N bond energy and higher non-bonded F–F interaction energy in the cis isomer. Using density funct...

  9. Electronic structure calculations of acetonitrile cluster anions: Stabilization mechanism of molecular radical anions by solvation

    International Nuclear Information System (INIS)

    Systematic electronic structure calculations have been performed for (CH3CN)n-(n=2-10) anion clusters with the hybrid B3LYP and non-hybrid PW91 density-functional methods in order to understand the stabilization mechanism of an acetonitrile dimer radical anion core by solvent molecules. Since the excess negative charge is mainly localized on N atoms in the dimer anion core, solvent acetonitrile molecules are bound to the N atoms by C-H...Nδ- hydrogen-bond-like attractive interaction with the binding energy per bond being about 10-13kcal/mol. Due to this stabilization mechanism, the anion cluster for n>=4-6 is stable with respect to the electron autodetachment. Geometry optimization was also carried out for the (CH3CN)6- anion cluster where an excess electron was internally trapped. The size dependence of the stabilization energy and vertical detachment energy for the (CH3CN)n- anion clusters is discussed

  10. Polyethylenimine Interfacial Layers in Inverted Organic Photovoltaic Devices: Effects of Ethoxylation and Molecular Weight on Efficiency and Temporal Stability.

    Science.gov (United States)

    Courtright, Brett A E; Jenekhe, Samson A

    2015-12-01

    We report a comparative study of polyethylenimine (PEI) and ethoxylated-polyethylenimine (PEIE) cathode buffer layers in high performance inverted organic photovoltaic devices. The work function of the indium-tin oxide (ITO)/zinc oxide (ZnO) cathode was reduced substantially (Δφ = 0.73-1.09 eV) as the molecular weight of PEI was varied from 800 g mol(-1) to 750 000 g mol(-1) compared with the observed much smaller reduction when using a PEIE thin film (Δφ = 0.56 eV). The reference inverted polymer solar cells based on the small band gap polymer PBDTT-FTTE (ITO/ZnO/PBDTT-FTTE:PC70BM/MoO3/Ag), without a cathode buffer layer, had an average power conversion efficiency (PCE) of 6.06 ± 0.22%. Incorporation of a PEIE cathode buffer layer in the same PBDTT-FTTE:PC70BM blend devices gave an enhanced performance with a PCE of 7.37 ± 0.53%. In contrast, an even greater photovoltaic efficiency with a PCE of 8.22 ± 0.10% was obtained in similar PBDTT-FTTE:PC70BM blend solar cells containing a PEI cathode buffer layer. The temporal stability of the inverted polymer solar cells was found to increase with increasing molecular weight of the cathode buffer layer. The results show that PEI is superior to PEIE as a cathode buffer layer in high performance organic photovoltaic devices and that the highest molecular weight PEI interlayer provides the highest temporal stability. PMID:26550983

  11. Molecular basis of the structural stability of hemochromatosis factor E: A combined molecular dynamic simulation and GdmCl-induced denaturation study.

    Science.gov (United States)

    Khan, Parvez; Parkash, Amresh; Islam, Asimul; Ahmad, Faizan; Hassan, Md Imtaiyaz

    2016-03-01

    Hemochromatosis factor E (HFE) is a member of class I MHC family and plays a significant role in the iron homeostasis. Denaturation of HFE induced by guanidinium chloride (GdmCl) was measured by monitoring changes in [θ]222 (mean residue ellipticity at 222 nm), intrinsic fluorescence emission intensity at 346 nm (F346 ) and the difference absorption coefficient at 287 nm (Δε287) at pH 8.0 and 25°C. Coincidence of denaturation curves of these optical properties suggests that GdmCl-induced denaturation (native (N) state ↔ denatured (D) state) is a two-state process. The GdmCl-induced denaturation was found reversible in the entire concentration range of the denaturant. All denaturation curves were analyzed for ΔGD0, Gibbs free energy change associated with the denaturation equilibrium (N state ↔ D state) in the absence of GdmCl, which is a measure of HFE stability. We further performed molecular dynamics simulation for 40 ns to see the effect of GdmCl on the structural stability of HFE. A well defined correlation was established between in vitro and in silico studies. PMID:26537310

  12. Interfacial properties of asymmetrically functionalized citrate-stabilized gold and silver nanoparticles related to molecular adsorption

    Science.gov (United States)

    Park, Jong-Won

    A detailed understanding of the conformation of adsorbed molecules and regional surface functionalization of metal nanoparticles (MNPs) is challenging for nanometer-size (10 -- 100 m) materials and necessary for fundamental studies and applications. The studies are motivated by open questions related to surface chemistry of noble MNPs. Although citrate-stabilized gold NPs (AuNPs) have been widely used, the citrate layer is not well-understood. Thiols have been suggested to displace citrate anions adsorbed on metal surfaces due to strong gold-sulfur interaction, but quantitative experimental evidence of the extent of ligand-exchange has not been reported. Whereas asymmetrically-functionalized AuNPs are utilized for nanoparticle assembly due to the interparticle coupling of localized surface plasmons, the interface between asymmetric nanoparticles in single assemblies has not been studied. Noble MNPs with sizes smaller than citrate-stabilized AuNPs also need to be surface-modified for stability in water for biological applications. The dissertation presents investigations of the chemical and physical properties of gold and silver NPs (AgNPs) related to ligand adsorption at the metal surface. Firstly, self-assembled layers of citrate adsorbed on AuNP (111), (110), and (100) surfaces were proposed, based on geometric considerations and spectroscopic investigations by infrared (IR) and X-ray photoelectron spectroscopy (XPS). Adsorption characteristics of citrate are the unique structure of adsorbed species, intermolecular interactions through hydrogen bonds and van der Waals attractions, bilayer formation, surface coverage, nanoparticle-stabilization role, and chirality. Secondly, IR and XPS studies showed coadsorption of thiolate on the surface of citrate-stabilized AuNPs. Steric, chelating effects and intermolecular interactions are the origins of the strong adsorption of citrate on AuNP surfaces. Surface coverage was determined from XPS analyses. Thirdly, an

  13. Molecular Dynamics Studies on the Structural Stability of Wild-Type Rabbit Prion Protein: Surface Electrostatic Charge Distributions

    CERN Document Server

    Zhang, Jiapu

    2011-01-01

    Prion diseases cover a large range of neurodegenerative diseases in humans and animals, which are invariably fatal and highly infectious. By now there have not been some effective therapeutic approaches or medications to treat all prion diseases. Fortunately, numerous experimental experiences have showed that rabbits are resistant to infection from prion diseases isolated from other species, and recently the molecular structures of rabbit prion protein and its mutants were released into protein data bank. Prion diseases are "protein structural conformational" diseases. Thus, in order to reveal some secrets of prion diseases, it is amenable to study rabbits by techniques of the molecular structure and its dynamics. Wen et al. (PLoS One 5(10) e13273 (2010), Journal of Biological Chemistry 285(41) 31682-31693 (2010)) reported the surface of NMR RaPrPC(124-228) molecular snapshot has a large land of continuous positive charge distribution, which contributes to the structural stability of rabbit prion protein. Thi...

  14. In vitro propagation of Puya berteroniana and assessment of genetic stability in regenerants using molecular markers

    OpenAIRE

    Štréblová, Petra

    2014-01-01

    Puya berteroniana (Bromeliaceae) is a plant with very attractive turquoise flowers that have a great potential to be used for ornamental purposes in a large scale. The aim of this thesis was optimization of in vitro propagation and assessment of genetic fidelity using molecular markers and flow cytometry. An efficient protocol for in vitro propagation via direct morphogenesis was established. Benzylaminopurine (BAP) and zeatin alone or in combination with ? – naphthaleneacetic acid (NAA) ...

  15. Thermal and hydrothermal stability of ZrMCM-41 mesoporous molecular sieves obtained by microwave irradiation

    Indian Academy of Sciences (India)

    T S Jiang; Y H Li; X P Zhou; Q Zhao; H B Yin

    2010-05-01

    ZrMCM-41 mesoporous molecular sieves were synthesized by using the zirconium sulfate as zirconium source and using cetyltrimethyl ammonium bromide as a template under microwave irradiation condition. The samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), inductive coupled plasma (ICP) technique, Fourier transform infrared spectroscopy (FT-IR) and N2 physical adsorption, respectively. The effect of the different initial ZrO2 : SiO2 molar ratio, the different thermal treatment temperature and hydrothermal treatment time on textural property was investigated. The results show that the obtained products possess a typical mesoporous structure of MCM-41 and have specific surface areas in the range of 598.1 ∼ 971.4 m2/g and average pore sizes in the range of ca. 2.46 ∼ 3.43 nm. On the other hand, the BET specific surface area and pore volume of the synthesized ZrMCM-41 mesoporous molecular sieve decrease with the increased amount of zirconium incorporated in the starting material, the rise of thermal treatment temperature and the prolonging of hydrothermal treatment time, the mesoporous ordering deteriorates. The mesoporous structure of the ZrMCM-41 mesoporous molecular sieve still retains after calcination at 750°C for 3 h or hydrothermal treatment at 100°C for 6 days, however, the mesoporous ordering is poor.

  16. Molecular Orbital Studies for Na Chemisorption on the Ga-stabilized GaAs(100) Surface

    International Nuclear Information System (INIS)

    Using the ASED-MO total energy calculations of the model clusters, we have investigated the adsorption site and the corresponding adsorption bond length of Na on the Ga-stabilized GaAs(100) surface. The bridge site (III) is the most stable site for the adsorption, and the distance between Na and the surface is 1.47 A. Our calculations suggest that this bridge site (III), the furthest one from the As atoms, is the most effective adsorption site of Na. It suggests that Na may interact more effectively with Ga than with As in the low Na coverage

  17. Submegahertz frequency stabilization of a terahertz quantum cascade laser to a molecular absorption line

    OpenAIRE

    Richter, Heiko; Pavlov, Sergei G.; Semenov, A. D.; Mahler, L.; Tredicucci, A.; Beere, H.E.; Ritchie, D. A.; Hübers, H. -W.

    2010-01-01

    The frequency of a terahertz quantum-cascade laser is stabilized to the absorption line of methanol gas at a frequency of 2.55 THz. The method is based on frequency modulation of the laser emissionm across the absorption line. The resulting derivativelike signal is used as an error signal for a control loop that keeps the laser frequency at maximum absorption. The unstabilized laser that is operated in a pulse tube cooler has frequency fluctuations of 15 MHz, which are reduced to 300 kHz with...

  18. Combining comparative proteomics and molecular genetics uncovers regulators of synaptic and axonal stability and degeneration in vivo.

    Directory of Open Access Journals (Sweden)

    Thomas M Wishart

    Full Text Available Degeneration of synaptic and axonal compartments of neurons is an early event contributing to the pathogenesis of many neurodegenerative diseases, but the underlying molecular mechanisms remain unclear. Here, we demonstrate the effectiveness of a novel "top-down" approach for identifying proteins and functional pathways regulating neurodegeneration in distal compartments of neurons. A series of comparative quantitative proteomic screens on synapse-enriched fractions isolated from the mouse brain following injury identified dynamic perturbations occurring within the proteome during both initiation and onset phases of degeneration. In silico analyses highlighted significant clustering of proteins contributing to functional pathways regulating synaptic transmission and neurite development. Molecular markers of degeneration were conserved in injury and disease, with comparable responses observed in synapse-enriched fractions isolated from mouse models of Huntington's disease (HD and spinocerebellar ataxia type 5. An initial screen targeting thirteen degeneration-associated proteins using mutant Drosophila lines revealed six potential regulators of synaptic and axonal degeneration in vivo. Mutations in CALB2, ROCK2, DNAJC5/CSP, and HIBCH partially delayed injury-induced neurodegeneration. Conversely, mutations in DNAJC6 and ALDHA1 led to spontaneous degeneration of distal axons and synapses. A more detailed genetic analysis of DNAJC5/CSP mutants confirmed that loss of DNAJC5/CSP was neuroprotective, robustly delaying degeneration in axonal and synaptic compartments. Our study has identified conserved molecular responses occurring within synapse-enriched fractions of the mouse brain during the early stages of neurodegeneration, focused on functional networks modulating synaptic transmission and incorporating molecular chaperones, cytoskeletal modifiers, and calcium-binding proteins. We propose that the proteins and functional pathways identified in

  19. Stabilization of ferroelectricity in KNO3 embedded into MCM-41 molecular sieves

    International Nuclear Information System (INIS)

    Measurements of the linear permittivity and third-order harmonic generation were carried out for KNO3 loaded molecular sieves MCM-41 with pores of 37 and 26 A in comparison with bulk potassium nitrate. The samples were warmed up to 423 and 463 K from room temperature. The ferroelectric phase III was shown to occur upon cooling in both nanocomposites after warming till 463 K when it emerges also in bulk KNO3. Nanoconfinement led to the pronounced broadening of the temperature range of ferroelectricity. While under the thermal conditions when phase III does not arise in bulk KNO3, ferroelectricity was found only within pores of 26 A.

  20. Performance of molecular mechanics force fields for RNA simulations: Stability of UUCG and GNRA hairpins

    Czech Academy of Sciences Publication Activity Database

    Banáš, P.; Hollas, D.; Zgarbová, M.; Jurečka, P.; Orozco, M.; Cheatham III, T.E.; Šponer, Jiří; Otyepka, M.

    2010-01-01

    Roč. 6, č. 12 (2010), s. 3836-3849. ISSN 1549-9618 R&D Projects: GA MŠk(CZ) LC06030; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GD203/09/H046; GA AV ČR(CZ) IAA400040802 Grant ostatní: GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : molecular dynamics * force fields * RNA * tetraloops Subject RIV: BO - Biophysics Impact factor: 5.138, year: 2010

  1. Thermal stability of epitaxial Fe films grown on Si substrates by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Epitaxial Fe films are grown on Si(0 0 1) and Si(1 1 1) substrates by molecular beam epitaxy at room temperature. Several samples of one Fe/Si structure are subjected to rapid thermal annealing from 100 to 500 °C. The annealing impact on the morphological, magnetic properties and interfacial heterostructures of these samples is examined by atomic force microscopy, vibrating sample magnetometer and transmission electron microscopy, respectively. The results demonstrate that the material system Fe/Si grown at room temperature exhibits an abrupt interface and is thermally stable up to a temperature of 150 °C.

  2. An in silico study of the molecular basis of B-RAF activation and conformational stability

    DEFF Research Database (Denmark)

    Fratev, Filip Filipov; Jonsdottir, Svava Osk

    2009-01-01

    B-RAF kinase plays an important role both in tumour induction and maintenance in several cancers and it is an attractive new drug target. However, the structural basis of the B-RAF activation is still not well understood. RESULTS: In this study we suggest a novel molecular basis of B-RAF activation...... found that several mutations, which directly or indirectly destabilized the interactions between these residues within this network, contributed to the changes in B-RAF activity. CONCLUSION: Our results showed that the above mechanisms lead to the disruption of the electrostatic interactions between the...

  3. Properties of lipid electropores I: Molecular dynamics simulations of stabilized pores by constant charge imbalance.

    Science.gov (United States)

    Casciola, Maura; Kasimova, Marina A; Rems, Lea; Zullino, Sara; Apollonio, Francesca; Tarek, Mounir

    2016-06-01

    Molecular dynamics (MD) simulations have become a powerful tool to study electroporation (EP) in atomic detail. In the last decade, numerous MD studies have been conducted to model the effect of pulsed electric fields on membranes, providing molecular models of the EP process of lipid bilayers. Here we extend these investigations by modeling for the first time conditions comparable to experiments using long (μs-ms) low intensity (~kV/cm) pulses, by studying the characteristics of pores formed in lipid bilayers maintained at a constant surface tension and subject to constant charge imbalance. This enables the evaluation of structural (size) and electrical (conductance) properties of the pores formed, providing information hardly accessible directly by experiments. Extensive simulations of EP of simple phosphatidylcholine bilayers in 1M NaCl show that hydrophilic pores with stable radii (1-2.5nm) form under transmembrane voltages between 420 and 630mV, allowing for ionic conductance in the range of 6.4-29.5nS. We discuss in particular these findings and characterize both convergence and size effects in the MD simulations. We further extend these studies in a follow-up paper (Rems et al., Bioelectrochemistry, Submitted), by proposing an improved continuum model of pore conductance consistent with the results from the MD simulations. PMID:26883056

  4. Intramolecular interactions stabilizing compact conformations of the intrinsically disordered kinase-inhibitor domain of Sic1: a molecular dynamics investigation.

    Directory of Open Access Journals (Sweden)

    ElenaPapaleo

    2012-11-01

    The yeast CKI Sic1 is a 284-amino acid IDP that binds to Cdk1 in complex with the Clb5,6 cyclins, preventing phosphorylation of G1 substrates and, therefore, entrance to the S phase. Sic1 degradation, triggered by multiple phosphorylation events, promotes cell-cycle progression. Previous experimental studies pointed out a propensity of Sic1 and its isolated domains to populate both extended and compact conformations. The present contribution provides models of the compact conformations of the Sic1 kinase-inhibitory domain (KID by all-atom molecular-dynamics simulations in explicit solvent and in the absence of interactors. The results are integrated by spectroscopic and spectrometric data. Helical IFSUs are identified, along with networks of intramolecular interactions. The results identify a group of hub residues and electrostatic interactions which are likely to be involved in the stabilization of globular states.

  5. Ethynide-stabilized high-nuclearity silver(i) sulfido molecular clusters assembled using organic sulfide precursors.

    Science.gov (United States)

    Chen, Zi-Yi; Tam, Dennis Y S; Mak, Thomas C W

    2016-05-01

    Inexpensive 1,1'-thiocarbonyldiimidazole and di(2-pyridyl) thionocarbonate have been used as respective sulfide precursors to assemble unprecedented high-nuclearity ethynide-stabilized silver(i) sulfido molecular clusters [Ag9S6@Ag36(C[triple bond, length as m-dash]C(t)Bu)32(H2O)2] [Ag(imidazole)(CH3OH)(H2O)](BF4)2·8H2O·2CH3OH (1) and [Ag120S24(PhC[triple bond, length as m-dash]C)52Cl4(2-pyridone)10(H2O)8](H3O)4(SiF6)8(BF4)4·CH3OH·22H2O (2), the latter being the largest isolated silver(i) ethynide cluster reported to date. PMID:27071972

  6. Thermal stability of CdZnO thin films grown by molecular-beam epitaxy

    International Nuclear Information System (INIS)

    CdZnO thin films with near-band-edge (NBE) photoluminescence (PL) emission from 2.39 eV to 2.74 eV were grown by plasma-assisted molecular-beam epitaxy on c-plane sapphire substrates with 800 deg. C in situ annealing. CdZnO thin films evolve from pure wurtzite (wz) structure, to mixture of wz and rock-salt (rs) structures confirmed by X-ray diffraction studies. Rapid-thermo-annealing (RTA) was performed on in situ annealed CdZnO samples. Pure wz CdZnO shows insignificant NBE PL peak shift after RTA, while mixture structure CdZnO shows evident blue shifts due to phase change after annealing, indicating the rs phase CdZnO changes to wz phase CdZnO during RTA process.

  7. On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study

    Science.gov (United States)

    Shao, Qiang; Wang, Jinan; Zhu, Weiliang

    2014-09-01

    Mixtures of osmolytes and/or inorganic salts are present in the cell. Therefore, the understanding of the interplay of mixed osmolyte molecules and inorganic salts and their combined effects on protein structure is of fundamental importance. A novel test is presented to investigate the combined effects of urea and a chaotropic inorganic salt, potassium iodide (KI), on protein structure by using molecular dynamics simulation. It is found that the coexistence of KI and urea does not affect their respective distribution in solution. The solvation of KI salt in urea solution makes the electrostatic interactions of urea more favorable, promoting the hydrogen bonding between urea (and water) to protein backbone. The interactions from K+ and hydrogen bonding from urea and water to protein backbone work as the driving force for protein denaturation. The collaborative behavior of urea and KI salt thus enhances the denaturing ability of urea and KI mixed solution.

  8. Quantum-chemical simulation of the stability of molecular complexes of iodine with cluster fragments of solvents

    International Nuclear Information System (INIS)

    The electronic structures and relative stabilities of clusters of compositions I2 · Bn (n = 1- 5) and Bn · I2 · Bm (m, n = 1, 2) (m, n = 1, 2), where B is H2O, CH3OH, (CH3)2SO, CH3CN, and CHCl3, were studied using ab initio calculations (RHF, MP2(full), and B3PW91 methods) in the HW+(3d) and 6-31G++(d,p) basis sets. It was found that the iodine molecule in the studied clusters is retained by two basically different types of interactions: -Y...I-I and -X-H...I-I; for both coordination types, the interaction energy of iodine with solvent clusters decreases in the series: ((CH3)2SO)n · I2 → (CH3OH)n · I2 → (H2O)n · I2 → (CH3CN)n · I2 → (CHCl3)n → I2. It was found that, to a first approximation, the data obtained correlate with the results of spectrophotometric studies of the stability of molecular complexes of iodine with solvents

  9. Resolving hot spots in the C-terminal dimerization domain that determine the stability of the molecular chaperone Hsp90.

    Directory of Open Access Journals (Sweden)

    Emanuele Ciglia

    Full Text Available Human heat shock protein of 90 kDa (hHsp90 is a homodimer that has an essential role in facilitating malignant transformation at the molecular level. Inhibiting hHsp90 function is a validated approach for treating different types of tumors. Inhibiting the dimerization of hHsp90 via its C-terminal domain (CTD should provide a novel way to therapeutically interfere with hHsp90 function. Here, we predicted hot spot residues that cluster in the CTD dimerization interface by a structural decomposition of the effective energy of binding computed by the MM-GBSA approach and confirmed these predictions using in silico alanine scanning with DrugScore(PPI. Mutation of these residues to alanine caused a significant decrease in the melting temperature according to differential scanning fluorimetry experiments, indicating a reduced stability of the mutant hHsp90 complexes. Size exclusion chromatography and multi-angle light scattering studies demonstrate that the reduced stability of the mutant hHsp90 correlates with a lower complex stoichiometry due to the disruption of the dimerization interface. These results suggest that the identified hot spot residues can be used as a pharmacophoric template for identifying and designing small-molecule inhibitors of hHsp90 dimerization.

  10. Trimethylamine-N-oxide switches from stabilizing nature: A mechanistic outlook through experimental techniques and molecular dynamics simulation.

    Science.gov (United States)

    Rani, Anjeeta; Jayaraj, Abhilash; Jayaram, B; Pannuru, Venkatesu

    2016-01-01

    In adaptation biology of the discovery of the intracellular osmolytes, the osmolytes are found to play a central role in cellular homeostasis and stress response. A number of models using these molecules are now poised to address a wide range of problems in biology. Here, a combination of biophysical measurements and molecular dynamics (MD) simulation method is used to examine the effect of trimethylamine-N-oxide (TMAO) on stem bromelain (BM) structure, stability and function. From the analysis of our results, we found that TMAO destabilizes BM hydrophobic pockets and active site as a result of concerted polar and non-polar interactions which is strongly evidenced by MD simulation carried out for 250 ns. This destabilization is enthalpically favourable at higher concentrations of TMAO while entropically unfavourable. However, to the best of our knowledge, the results constitute first detailed unambiguous proof of destabilizing effect of most commonly addressed TMAO on the interactions governing stability of BM and present plausible mechanism of protein unfolding by TMAO. PMID:27025561

  11. Molecular layer deposition of APTES on silicon nanowire biosensors: Surface characterization, stability and pH response

    International Nuclear Information System (INIS)

    Graphical abstract: - Abstract: We report the use of molecular layer deposition (MLD) for depositing 3-aminopropyltriethoxysilane (APTES) on a silicon dioxide surface. The APTES monolayer was characterized using spectroscopic ellipsometry, contact angle goniometry, and atomic force microscopy. Effects of reaction time of repeating pulses and simultaneous feeding of water vapor with APTES were tested. The results indicate that the synergistic effects of water vapor and reaction time are significant for the formation of a stable monolayer. Additionally, increasing the number of repeating pulses improved the APTES surface coverage but led to saturation after 10 pulses. In comparing MLD with solution-phase deposition, the APTES surface coverage and the surface quality were nearly equivalent. The hydrolytic stability of the resulting films was also studied. The results confirmed that the hydrolysis process was necessary for MLD to obtain stable surface chemistry. Furthermore, we compared the pH sensing results of Si nanowire field effect transistors (Si NWFETs) modified by both the MLD and solution methods. The highly repeatable pH sensing results reflected the stability of APTES monolayers. The results also showed an improved pH response of the sensor prepared by MLD compared to the one prepared by the solution treatment, which indicated higher surface coverage of APTES

  12. Sr flux stability against oxidation in oxide-molecular-beam-epitaxy environment: Flux, geometry, and pressure dependence

    International Nuclear Information System (INIS)

    Maintaining stable fluxes for multiple source elements is a challenging task when the source materials have significantly different oxygen affinities in a complex-oxide molecular-beam-epitaxy (MBE) environment. Considering that Sr is one of the most easily oxidized and widely used elements in various complex oxides, we took Sr as a probe to investigate the flux-stability problem in a number of different conditions. Source oxidation was less for higher flux, extended port geometry, and unmelted source shape. The extended port geometry also eliminated the flux transient after opening a source shutter as observed in the standard port. We also found that the source oxidation occurred more easily on the crucible wall than on the surface of the source material. Atomic oxygen, in spite of its stronger oxidation effectiveness, did not make any difference in source oxidation as compared to molecular oxygen in this geometry. Our results may provide a guide for solutions to the source oxidation problem in oxide-MBE system.

  13. Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study.

    Science.gov (United States)

    Liu, Qingzhu; Qiu, Ling; Wang, Yang; Lv, Gaochao; Liu, Guiqing; Wang, Shanshan; Lin, Jianguo

    2016-04-01

    Zoledronic acid (ZL) has been used widely for treating skeletal diseases because of its high potency in inhibiting bone resorption. A detailed understanding of its physicochemical characteristics may be of great significance in both medicinal chemistry and structural biology for the design of novel bisphosphonates with higher activity. In the present work, the monoclinic (IM) and triclinic (IT) polymorphs of ZL in the gas phase and the aqueous phase were studied by density functional theory (DFT) method at the B3LYP/6-311++G** level. The polarizable continuum model (PCM) was employed to study the solvent effect on structures and properties. The optimized IM and IT conformations in both phases are in reasonable agreement with the experimental structures with the overall mean absolute percent deviation (MAPD%) less than 3.1 %. The presence of intramolecular hydrogen bond within both conformations was identified in the solvent. The IR spectra were simulated and assigned in detail, which agreed well with the experimental data. The intramolecular hydrogen bonding interactions resulted in the shift of vibrational frequencies of hydroxyl to the low band by 12-22 cm(-1) and 24-26 cm(-1) for IM and IT conformations, respectively. Their thermodynamic properties were also calculated based on the harmonic vibrational analysis, including standard heat capacity (C(°)p,m), entropy (S(°)m), and enthalpy (H(°)m). The molecular stability, hydrogen bonding interaction and other electronic properties have been further analyzed by the natural bond orbital (NBO), atoms in molecules (AIM), molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis. PMID:26994018

  14. The Hsp110 molecular chaperone stabilizes apolipoprotein B from endoplasmic reticulum-associated degradation (ERAD).

    Science.gov (United States)

    Hrizo, Stacy L; Gusarova, Viktoria; Habiel, David M; Goeckeler, Jennifer L; Fisher, Edward A; Brodsky, Jeffrey L

    2007-11-01

    Apolipoprotein B (apoB) is the most abundant protein in low density lipoproteins and plays key roles in cholesterol homeostasis. The co-translational degradation of apoB is controlled by fatty acid levels in the endoplasmic reticulum (ER) and is mediated by the proteasome. To define the mechanism of apoB degradation, we employed a cell-free system in which proteasome-dependent degradation is recapitulated with yeast cytosol, and we developed an apoB yeast expression system. We discovered that a yeast Hsp110, Sse1p, associates with and stabilizes apoB, which contrasts with data indicating that select Hsp70s and Hsp90s facilitate apoB degradation. However, the Ssb Hsp70 chaperones have no effect on apoB turnover. To determine whether our results are relevant in mammalian cells, Hsp110 was overexpressed in hepatocytes, and enhanced apoB secretion was observed. This study indicates that chaperones within distinct complexes can play unique roles during ER-associated degradation (ERAD), establishes a role for Sse1/Hsp110 in ERAD, and identifies Hsp110 as a target to lower cholesterol. PMID:17823116

  15. Effect of Water on Molecular Mobility and Physical Stability of Amorphous Pharmaceuticals.

    Science.gov (United States)

    Mehta, Mehak; Kothari, Khushboo; Ragoonanan, Vishard; Suryanarayanan, Raj

    2016-04-01

    We investigated the influence of sorbed water concentration on the molecular mobility and crystallization behavior in a model amorphous drug and a solid dispersion. The temperature scaling (Tg/T) allowed us to simultaneously evaluate the effects of water content and temperature on the relaxation time. In the supercooled dispersions, once scaled, the relaxation times of the systems with different water content overlapped. Thus, the observed increase in mobility could be explained by the "plasticization" effect of water. This effect also explained the decrease in crystallization onset temperature brought about by water. That is, plasticization is the underlying mechanism governing the observed increase in mobility and physical instability in the supercooled state. Similar results were observed in the glassy drug substance. A single linear relationship was observed between crystallization time (time for 0.5% crystallization) and Tg/T in both dry and water containing systems. Since fragility is unaffected by modest amounts of water, much like crystallization time, the mobility in the glass is expected to scale with Tg. PMID:26954586

  16. The molecular basis for stability of heterochromatin-mediated silencing in mammals

    Directory of Open Access Journals (Sweden)

    Hiragami-Hamada Kyoko

    2009-11-01

    Full Text Available Abstract The archetypal epigenetic phenomenon of position effect variegation (PEV in Drosophila occurs when a gene is brought abnormally close to heterochromatin, resulting in stochastic silencing of the affected gene in a proportion of cells that would normally express it. PEV has been instrumental in unraveling epigenetic mechanisms. Using an in vivo mammalian model for PEV we have extensively investigated the molecular basis for heterochromatin-mediated gene silencing. Here we distinguish 'epigenetic effects' from other cellular differences by studying ex vivo cells that are identical, apart from the expression of the variegating gene which is silenced in a proportion of the cells. By separating cells according to transgene expression we show here that silencing appears to be associated with histone H3 lysine 9 trimethylation (H3K9me3, DNA methylation and the localization of the silenced gene to a specific nuclear compartment enriched in these modifications. In contrast, histone H3 acetylation (H3Ac and lysine 4 di or tri methylation (H3K4me2/3 are the predominant modifications associated with expression where we see the gene in a euchromatic compartment. Interestingly, DNA methylation and inaccessibility, rather than H3K9me3, correlated most strongly with resistance to de-repression by cellular activation. These results have important implications for understanding the contribution of specific factors involved in the establishment and maintenance of gene silencing and activation in vivo.

  17. PHENANTHROLINE-STABILIZED PALLADIUM NANOPARTICLES IN POLYETHYLENE GLYCOL—AN ACTIVE AND RECYCLABLE CATALYST SYSTEM FOR THE SELECTIVE HYDROGENATION OF OLEFINS USING MOLECULAR HYDROGEN

    Science.gov (United States)

    1,10-Phenanthroline-stabilized palladium nanoparticles dispersed in a polyethylene glycol (PEG) matrix is synthesized which is found to be a stable and active catalyst for the selective hydrogenation of olefins using molecular hydrogen under mild reaction conditions. A variety of...

  18. Structure and stability in TMC-1: Analysis of NH3 molecular line and Herschel continuum data

    Science.gov (United States)

    Fehér, O.; Tóth, L. V.; Ward-Thompson, D.; Kirk, J.; Kraus, A.; Pelkonen, V.-M.; Pintér, S.; Zahorecz, S.

    2016-05-01

    Aims: We examined the velocity, density, and temperature structure of Taurus molecular cloud-1 (TMC-1), a filamentary cloud in a nearby quiescent star forming area, to understand its morphology and evolution. Methods: We observed high signal-to-noise (S/N), high velocity resolution NH3(1,1), and (2, 2) emission on an extended map. By fitting multiple hyperfine-split line profiles to the NH3(1, 1) spectra, we derived the velocity distribution of the line components and calculated gas parameters on several positions. Herschel SPIRE far-infrared continuum observations were reduced and used to calculate the physical parameters of the Planck Galactic Cold Clumps (PGCCs) in the region, including the two in TMC-1. The morphology of TMC-1 was investigated with several types of clustering methods in the parameter space consisting of position, velocity, and column density. Results: Our Herschel-based column density map shows a main ridge with two local maxima and a separated peak to the south-west. The H2 column densities and dust colour temperatures are in the range of 0.5-3.3 × 1022 cm-2 and 10.5-12 K, respectively. The NH3 column densities and H2 volume densities are in the range of 2.8-14.2 × 1014 cm-2 and 0.4-2.8 × 104 cm-3. Kinetic temperatures are typically very low with a minimum of 9 K at the maximum NH3 and H2 column density region. The kinetic temperature maximum was found at the protostar IRAS 04381+2540 with a value of 13.7 K. The kinetic temperatures vary similarly to the colour temperatures in spite of the fact that densities are lower than the critical density for coupling between the gas and dust phase. The k-means clustering method separated four sub-filaments in TMC-1 with masses of 32.5, 19.6, 28.9, and 45.9 M⊙ and low turbulent velocity dispersion in the range of 0.13-0.2 km s-1. Conclusions: The main ridge of TMC-1 is composed of four sub-filaments that are close to gravitational equilibrium. We label these TMC-1F1 through F4. The sub-filaments TMC

  19. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X.Z.; Yang, G.Q.; Xu, B.; Qi, C.; Kong, L.T., E-mail: konglt@sjtu.edu.cn; Li, J.F.

    2015-10-25

    Molecular dynamics simulations were performed to investigate the atomic structure and thermal stability of interfaces formed between amorphous Cu{sub 50}Zr{sub 50} matrix and embedding B2 CuZr nano-crystallites. The interfaces are found to be rather abrupt, and their widths show negligible dependence on the nano-crystallite size. Local atomic configuration in the interfacial region is dominated by geometry characterized by Voronoi polyhedra <0,5,2,6> and <0,4,4,6>, and the contents of these polyhedra also exhibit apparent size dependence, which in turn results in an increasing trend in the interfacial energy against the nano-crystallite size. Annealing of the interface models at elevated temperatures will also enrich these characterizing polyhedra. While when the temperature is as high as the glass transition temperature of the matrix, growth of the nano-crystallites will be appreciable. The growth activation energy also shows size dependence, which is lower for larger nano-crystallites, suggesting that large nano-crystallites are prone to grow upon thermal disturbance. - Highlights: • Special clusters characterizing the local geometry are abundant in the interfaces. • Their content varies with the size of the embedding nano-crystallite. • In turn, size dependences in interfacial thermodynamics and kinetics are observed.

  20. Nonlinear stability of pulsational mode of gravitational collapse in self-gravitating hydrostatically bounded dust molecular cloud

    Indian Academy of Sciences (India)

    P K Karmakar

    2011-06-01

    The pulsational mode of gravitational collapse (PMGC) in a hydrostatically bounded dust molecular cloud is responsible for the evolution of tremendous amount of energy during star formation. The source of free energy for this gravito-electrostatic instability lies in the associated self-gravity of the dispersed phase of relatively huge dust grains of solid matter over the gaseous phase of background plasma. The nonlinear stability of the same PMGC in an infinite dusty plasma model (plane geometry approximation for large wavelength fluctuation in the absence of curvature effects) is studied in a hydrostatic kind of homogeneous equilibrium configuration. By the standard reductive perturbation technique, a Korteweg–de Vries (KdV) equation for investigating the nonlinear evolution of the lowest order perturbed self-gravitational potential is developed in a time-stationary (steady-state) form, which is studied analytically as well as numerically. Different nonlinear structures (soliton-like and soliton chain-like) are found to exist in different situations. Astrophysical situations, relevant to it, are briefly discussed.

  1. An examination of polymorphic stability and molecular conformational flexibility as a function of crystal size associated with the nucleation and growth of benzophenone.

    Science.gov (United States)

    Hammond, Robert B; Pencheva, Klimentina; Roberts, Kevin J

    2007-01-01

    The polymorphic behaviour of the aromatic ketone, benzophenone, which is a conformationally flexible molecule and forms crystal structures dominated by van der Waals intermolecular interactions, is examined. Crystallization of this material from the undercooled molten state yields the two known polymorphic forms, i.e. the stable alpha-form and the metastable beta-form. The relative, energetic stabilities are examined using both crystal lattice and molecular conformational modelling techniques. Examination of nano-sized faceted molecular clusters of these forms, with cluster sizes ranging from 3 to 100 molecules, reveals that at very small cluster size (< 5 molecules) the relative energetic stability of clusters representative for the two forms become very similar, indicating that for high melting undercooling (i.e. small critical cluster size for nucleation) crystallization of the metastable beta-phase becomes more likely. Detailed analysis of the variation in molecular conformations within the simulated molecular clusters reveals more disordered three-dimensional structures at small compared to larger cluster sizes. The conformational disorder was found to be higher for the metastable beta-form. This observation, together with the lower stability of clusters for this form is indicative of the difficulty in achieving crystallization of the metastable beta-form from the melt, which requires a considerable undercooling. PMID:17955805

  2. Electron induced formation and stability of molecular and cluster ions in gas phase and superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    The present PhD thesis represents a broad range study of electron induced formation and stability of positive and negative ions in gas phase and superfluid helium nanodroplets. The molecules studied are of industrial, environmental, plasma and biological relevance. The knowledge obtained from the study provides new insight for the proper understanding and control on energetics and dynamics of the reactions involved in the formation and fragmentation processes of the studied molecules and clusters. The experiments are accomplished and investigated using mass spectrometric techniques for the formation of molecular and cluster ions using different mass spectrometers available in our laboratory. One part of the work is focused on electron-induced reactions of the molecules in gas phase. Especially focus is laid to electron attachment to the isomers of mononitrotolouene used as an additive to explosives. The fragile nature and high internal energy of these molecules has lead to extensive fragmentation following the ionisation process. Dissociative electron attachment to the three different isomers has shown different resonances and therefore this process can be utilized to explicitly distinguish these isomers. Anion efficiency curves of the isomers have been studied using effusive molecular beam source in combination with a hemispherical electron monochromator as well as a Nier-type ion source attached to a sector field mass spectrometer. The outcome of the experiment is a reliable and effective detection method highly desirable for environmental and security reasons. Secondly, dissociative electron ionization of acetylene and propene is studied and their data is directly related to the plasma modelling for plasma fusion and processing reactors. Temperature effects for dissociative electron attachment to halo-hydrocarbons are also measured using a trochoidal electron monochromator. The second part of the work is concerned with the investigation of electron

  3. Multistep Molecular Dynamics Simulations Identify the Highly Cooperative Activity of Melittin in Recognizing and Stabilizing Membrane Pores.

    Science.gov (United States)

    Sun, Delin; Forsman, Jan; Woodward, Clifford E

    2015-09-01

    The prototypical antimicrobial peptide, melittin, is well-known for its ability to induce pores in zwitterionic model lipid membranes. However, the mechanism by which melittin accomplishes this is not fully understood. We have conducted all-atom and coarse-grained molecular dynamics simulations which suggest that melittin employs a highly cooperative mechanism for the induction of both small and large membrane pores. The process by which this peptide induces membrane pores appears to be driven by its affinity to membrane defects via its N-terminus region. In our simulations, a membrane defect was deliberately created through either lipid flip-flop or the reorientation of one adsorbed melittin peptide. In a cooperative response, other melittin molecules also inserted their N-termini into the created defect, thus lowering the overall free energy. The insertion of these peptide molecules ultimately allowed the defect to develop into a small transmembrane pore, with an estimated diameter of ∼1.5 nm and a lifetime of the order of tens of milliseconds. In the presence of a finite membrane tension, we show that this small pore can act as a nucleation site for the stochastic rupture of the lipid bilayer, so as to create a much larger pore. We found that a threshold membrane tension of 25 mN/m was needed to create a ruptured pore. Furthermore, by actively accumulating at its edge, adsorbed peptides are able to cooperatively stabilize this larger pore. The defect-mediated pore formation mechanism revealed in this work may also apply to other amphipathic membrane-active peptides. PMID:26267389

  4. Gas kinematics on giant molecular cloud scales in M51 with PAWS: Cloud stabilization through dynamical pressure

    Energy Technology Data Exchange (ETDEWEB)

    Meidt, Sharon E.; Schinnerer, Eva; Hughes, Annie; Colombo, Dario [Max-Planck-Institut für Astronomie/Königstuhl 17 D-69117 Heidelberg (Germany); García-Burillo, Santiago [Observatorio Astronómico Nacional - OAN, Observatorio de Madrid Alfonso XII, 3, E-28014 - Madrid (Spain); Pety, Jérôme; Schuster, Karl F.; Dumas, Galle [Institut de Radioastronomie Millimétrique, 300 Rue de la Piscine, F-38406 Saint Martin d' Hères (France); Dobbs, Clare L. [School of Physics and Astronomy, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom); Kramer, Carsten [Instituto Radioastronomía Milimétrica, Avenida Divina Pastora 7, Nucleo Central, E-18012 Granada (Spain); Leroy, Adam K. [National Radio Astronomy Observatory, 520 Edgemont Road, Charlottesville, VA 22903 (United States); Thompson, Todd A. [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States)

    2013-12-10

    We use the high spatial and spectral resolution of the PAWS CO(1-0) survey of the inner 9 kpc of the iconic spiral galaxy M51 to examine the effects of gas streaming motions on the star-forming properties of individual giant molecular clouds (GMCs). We compare our view of gas flows in M51—which arise due to departures from axisymmetry in the gravitational potential (i.e., the nuclear bar and spiral arms)—with the global pattern of star formation as traced by Hα and 24 μm emission. We find that the dynamical environment of GMCs strongly affects their ability to form stars, in the sense that GMCs situated in regions with large streaming motions can be stabilized, while similarly massive GMCs in regions without streaming go on to efficiently form stars. We argue that this is the result of reduced surface pressure felt by clouds embedded in an ambient medium undergoing large streaming motions, which prevent collapse. Indeed, the variation in gas depletion time expected based on the observed streaming motions throughout the disk of M51 quantitatively agrees with the variation in the observed gas depletion time scale. The example of M51 shows that streaming motions, triggered by gravitational instabilities in the form of bars and spiral arms, can alter the star formation law; this can explain the variation in gas depletion time among galaxies with different masses and morphologies. In particular, we can explain the long gas depletion times in spiral galaxies compared with dwarf galaxies and starbursts. We suggest that adding a dynamical pressure term to the canonical free-fall time produces a single star formation law that can be applied to all star-forming regions and galaxies across cosmic time.

  5. Gas kinematics on giant molecular cloud scales in M51 with PAWS: Cloud stabilization through dynamical pressure

    International Nuclear Information System (INIS)

    We use the high spatial and spectral resolution of the PAWS CO(1-0) survey of the inner 9 kpc of the iconic spiral galaxy M51 to examine the effects of gas streaming motions on the star-forming properties of individual giant molecular clouds (GMCs). We compare our view of gas flows in M51—which arise due to departures from axisymmetry in the gravitational potential (i.e., the nuclear bar and spiral arms)—with the global pattern of star formation as traced by Hα and 24 μm emission. We find that the dynamical environment of GMCs strongly affects their ability to form stars, in the sense that GMCs situated in regions with large streaming motions can be stabilized, while similarly massive GMCs in regions without streaming go on to efficiently form stars. We argue that this is the result of reduced surface pressure felt by clouds embedded in an ambient medium undergoing large streaming motions, which prevent collapse. Indeed, the variation in gas depletion time expected based on the observed streaming motions throughout the disk of M51 quantitatively agrees with the variation in the observed gas depletion time scale. The example of M51 shows that streaming motions, triggered by gravitational instabilities in the form of bars and spiral arms, can alter the star formation law; this can explain the variation in gas depletion time among galaxies with different masses and morphologies. In particular, we can explain the long gas depletion times in spiral galaxies compared with dwarf galaxies and starbursts. We suggest that adding a dynamical pressure term to the canonical free-fall time produces a single star formation law that can be applied to all star-forming regions and galaxies across cosmic time.

  6. Probing Molecular Interactions of Asphaltenes in Heptol Using a Surface Forces Apparatus: Implications on Stability of Water-in-Oil Emulsions.

    Science.gov (United States)

    Zhang, Ling; Shi, Chen; Lu, Qingye; Liu, Qingxia; Zeng, Hongbo

    2016-05-17

    The behaviors and molecular interactions of asphaltenes are related to many challenging issues in oil production. In this study, the molecular interaction mechanism of asphaltenes in Heptol solvents of varying toluene/n-heptane ratio were directly measured using a surface forces apparatus (SFA). The results showed that the interactions between asphaltene surfaces gradually changed from pure repulsion to weak adhesion as the weight ratio of toluene (ω) in Heptol decreased from ω = 1 to 0. The measured repulsion was mainly due to the steric interactions between swelling asphaltene molecules and/aggregates. The micropipet technique was applied to test the stability of two water-in-oil emulsion droplets attached to glass pipettes. A computer-controlled 4-roll mill fluidic device was also built in-house to investigate the interaction of free-suspending water-in-oil emulsions under dynamic flow conditions. Both micropipet and 4-roll mill fluidic tests demonstrate that asphaltenes adsorbed at oil/water interfaces play a critical role in stabilizing the emulsion drops, in agreement with the repulsion measured between asphaltene surfaces in toluene using SFA, and that interfacial sliding or shearing is generally required to destabilize the protective interfacial apshaltene layers which facilitates the coalescence of emulsion drops. Our results provide insights into the fundamental understanding of molecular interaction mechanisms of asphaltenes in organic solvents and stabilization/destabilization behaviors of water-in-oil emulsions with asphaltenes. PMID:27128395

  7. New aspects on stability Analysis of a planar charge - varying collisional dust molecular cloud with finite thermal inertia

    International Nuclear Information System (INIS)

    A theoretical evolutionary model for the nonlinear stability analysis of a planar dust molecular cloud (DMC) in quasi-neutral hydrodynamic equilibrium on the Jeans scales of space and time is developed. It is based on a self-gravitating multi-fluid model consisting of the warm electrons and ions, and the inertial cold dust grains with partial ionization. The Jeans assumption of self-gravitating uniform medium is adopted for fiducially analytical simplification by neglecting the zero-order field. So, the equilibrium is justifiably treated initially as “homogeneous”, thereby validating nonlinear local analysis. The lowest-order finite inertial correction of the thermal species (thermal inertia, which is conventionally neglected), heavier grain-charge fluctuation and all the possible collisional dynamics are included simultaneously amid non-equilibrium plasma inhomogeneities. We apply a standard multiple scaling technique methodologically to show that the Eigenmodes are collectively governed by a new electrostatic driven Korteweg-de Vries (d-KdV) equation having a self-consistent nonlinear driving source, and self-gravitational Korteweg-de Vries (KdV) equation with neither a source, nor a sink. A detailed numerical shape - analysis with judicious multi-parameter variation parametrically portrays the excitation of electrostatic Eigenmodes evolving as damped oscillatory shocks (nonconservative) with the increasing global amplitude due to the source, and extended two-tail compressive solitons (conservative), when the source-strength becomes very weak. In contrast, the self-gravitational counterparts grow as bell-shaped rarefactive soliton-like structures (conservative). The correlative effect of diverse plasma parameters on the amplitudes and patterns is explicitly investigated. Interestingly, this is conjectured that the grain-mass plays a key role in the Eigenmode shaping (growth and decay) through the interplaying processes of pulsating gravito

  8. Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.

    Science.gov (United States)

    Cukrowski, Ignacy; Mangondo, Paidamwoyo

    2016-06-01

    A method designed to investigate, on a fundamental level, the origin of relative stability of molecular systems using Be(II) complexes with nitrilotriacetic acid (NTA) and nitrilotri-3-propionic acid (NTPA) is described. It makes use of the primary and molecular fragment energy terms as defined in the IQA/F (Interacting Quantum Atoms/Fragments) framework. An extensive classical-type investigation, focused on single descriptors (bond length, density at critical point, the size of metal ion or coordination ring, interaction energy between Be(II) and a donor atom, etc.) showed that it is not possible to explain the experimental trend. The proposed methodology is fundamentally different in that it accounts for the total energy contributions coming from all atoms of selected molecular fragments, and monitors changes in defined energy terms (e.g., fragment deformation, inter- and intra-fragment interaction) on complex formation. By decomposing combined energy terms we identified the origin of relative stability of Be(II) (NTA) and Be(II) (NTPA) complexes. We found that the sum of coordination bonds' strength, as measured by interaction energies between Be(II) ion and donor atoms, favours Be(II) (NTA) but the binding energy of Be(II) ion to the entire ligand correlates well with experimental trend. Surprisingly, the origin of Be(II) (NTPA) being more stable is due to less severe repulsive interactions with the backbone of NTPA (C and H-atoms). This general purpose protocol can be employed not only to investigate the origin of relative stability of any molecular system (e.g., metal complexes) but, in principle, can be used as a predictive tool for, e.g., explaining reaction mechanism. © 2016 Wiley Periodicals, Inc. PMID:26993356

  9. The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Rajput, Nav Nidhi; Qu, Xiaohuui; Sa, Niya; Burrell, Anthony K.; Persson, Kristin A.

    2015-03-11

    In this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ -> Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4 and BF4 are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

  10. Impact of pH on molecular structure and surface properties of lentil legumin-like protein and its application as foam stabilizer.

    Science.gov (United States)

    Jarpa-Parra, M; Bamdad, F; Tian, Z; Zeng, Hongbo; Temelli, Feral; Chen, L

    2015-08-01

    The capacity of a protein to form and stabilize foams and emulsions depends on its structural characteristics and its physicochemical properties. The structural properties of lentil legumin-like protein including molecular weight, hydrodynamic size, surface charge and hydrophobicity, and conformation were studied in relation to its air-water interfacial behaviors. Kinetics study suggested that the foaming stability was closely related to the surface conformation of the protein that strongly affected adsorption and re-organization of the protein layer at the air-water interface. Foams prepared at neutral pH showed dense and strong networks at the interface, where combination of the α-helix secondary structure, medium hydrodynamic molecular size, and balance between solubility/hydrophobicity all contributed to the formation of such strong protein network at the interface. At pH 5.0, the protein formed a dense and thick network composed of randomly aggregated protein particles at the air-water interface. Whereas at pH 3.0, the unordered structure increased intra-protein flexibility producing a less compact and relaxed interface that reduces elasticity modulus with time and reduced foam resistance against collapse. This research revealed that lentil legumin-like protein could form long-life foams at mild acidic and neutral pH. The potential for use of lentil protein as a novel foaming plant-based stabilizer is demonstrated in food and non-food applications where stable, long-life foams are required. PMID:26005930

  11. The Effect of Small Cosolutes that Mimic Molecular Crowding Conditions on the Stability of Triplexes Involving Duplex DNA

    OpenAIRE

    Aviñó, Anna; Mazzini, Stefania; Gargallo, Raimundo; Eritja, Ramon

    2016-01-01

    Triplex stability is studied in crowding conditions using small cosolutes (ethanol, acetonitrile and dimethylsulfoxide) by ultraviolet (UV), circular dichroism (CD) and nuclear magnetic resonance (NMR) spectroscopies. The results indicate that the triplex is formed preferentially when the triplex forming oligonucleotide (TFO) is RNA. In addition, DNA triplexes (D:D·D) are clearly less stable in cosolute solutions while the stability of the RNA triplexes (R:D·D) is only slightly decreased. The...

  12. Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab-initio molecular dynamics

    OpenAIRE

    Shulumba, Nina; Alling, Björn; Hellman, Olle; Mozafari, Elham; Steneteg, Peter; Odén, Magnus; Abrikosov, Igor

    2014-01-01

    We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, and magnetic contributions. The method for calculating free energies is based on ab-initio molecular dynamics and combines a treatment of disordered magnetism using disordered local moments molecular dynamics (DLM-MD) with the temperature dependent effective potential (TDEP) method to obtain the vibrational contributi...

  13. Substituent effect on the molecular stability,group interaction,detonation performance,and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Density functional theory (DFT) method has been employed to study the effect of nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct the polycyclic or caged nitra-mines. Molecular structures were investigated at the B3LYP/6-31G** level, and isodesmic reactions were designed for calculating the group interactions. The results show that the group interactions ac-cord with the group additivity, increasing with the increasing number of nitroamino groups. The dis-tance between substituents influences the interactions. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the predicted densities and heats of formation, while thermal stability and pyrolysis mechanism were studied by the computations of bond dissociation energy (BDE). It is found that the contributions of nitroamino groups to the detonation heat, detonation velocity, detonation pressure, and stability all deviate from the group additivity. Only 3a, 3b, and 9a-9c may be novel potential candidates of high energy density materials (HEDMs) according to the quantitative cri-teria of HEDM (ρ≈ 1.9 g/cm3, D ≈ 9.0 km/s, P ≈ 40.0 GPa). Stability decreases with the increasing number of N-NO2 groups, and homolysis of N-NO2 bond is the initial step in the thermolysis of the title com-pounds. Coupled with the demand of thermal stability (BDE > 20 kcal/mol), only 1,2,4-trinitrotriazacy-clohexane and 1,2,4,5-tetranitrotetraazacyclohexane are suggested as feasible energetic materials. These results may provide basic information for the molecular design of HEDMs.

  14. The Effect of Pressure-Induced Flow (PIF) Processing on the Thermal Stability and Mechanical Properties of Ultra-High Molecular Weight Polyethylene (UHMWPE) Gel

    OpenAIRE

    Musa E. Babiker; Wang Guangcheng; Zhang Sen; Tang Yi Fei; Peng Yuqing; Rong Huaiping; Yu Muhuo

    2010-01-01

    A new method using gel-swelling state and pressure-induced flow (PIF) will be presented for obtaining high-performance materials of ultra high molecular weight polyethylene (UHMWPE), which is available for the production of high-strength and high-modulus materials. The effect of PIF on the thermal stability and mechanical properties UHMWPE gel state has been investigated using four kinds of gel formed from 4, 6, 8 and 10% of UHMWPE. The microstructures of UHMWPE gel were studied by using scan...

  15. Role of Hydrophobic Mutations on the Binding Affinity and Stability of Blood Coagulation Factor VIIIa: A Computational Molecular Dynamics and Free-Energy Analysis

    OpenAIRE

    Venkateswarlu, Divi

    2014-01-01

    Factor VIIIa is a non-covalently bound hetero-trimer among A1, A2 and A3-C1-C2 domains and an essential co-factor for factor IXa enzyme during proteolytic activation of factor X zymogen. The relatively weak interactions between A2 and the interface A1/A3 domains dampen the functional stability of FVIIIa in plasma and results in rapid degradation. We studied the mutational effect of three charged residues (Asp519, Glu665 and Asp666) to several hydrophobic residues by molecular dynamics simulat...

  16. Bisindeno-annulated pentacenes with exceptionally high photo-stability and ordered molecular packing: Simple synthesis by a regio-selective Scholl reaction

    KAUST Repository

    Naibi Lakshminarayana, Arun

    2015-01-01

    Bisindeno-annulated pentacenes 3a and 3b were synthesized by a simple regio-selective, FeCl3-mediated Scholl reaction from the corresponding 6,13-diaryl pentacene precursors. The fusion of two indeno-units dramatically changes the electronic properties and chemical reactivity of pentacene and the obtained compounds exhibited exceptionally high photo-stability in the solution, with a half-life time of 11.2 (3a) and 32.0 (3b) days under ambient light and air conditions. Ordered molecular packing with a small π-π stacking distance was observed in the single crystals of 3a and 3b. Our research provides a promising strategy to access stable higher order acenes with controlled molecular order. This journal is

  17. Processing stability of cross-linked starches in acid sauce applications and identification of some of the molecular factors involved

    NARCIS (Netherlands)

    Steeneken, P.A.M.; Woortman, A.J.J.; Oudhuis, A.A.C.M.

    2011-01-01

    The thickening functionality of four acetylated di-starch adipates with variations in starch source and amylose and adipate contents was evaluated in a simplified small-scale model sauce system at fourteen processing conditions with variations in temperature, shear, and pH. A processing stability fa

  18. Increased amylosucrase activity and specificity, and identification of regions important for activity, specificity and stability through molecular evolution

    DEFF Research Database (Denmark)

    van der Veen, Bart A; Skov, Lars K; Potocki-Véronèse, Gabrielle;

    2006-01-01

    efficiency on sucrose alone, its low stability and the catalysis of side reactions resulting in sucrose isomer formation. Therefore, combinatorial engineering of the enzyme through random mutagenesis, gene shuffling and selective screening (directed evolution) was applied, in order to generate more efficient...

  19. ALS as a distal axonopathy : molecular mechanisms affecting neuromuscular junction stability in the presymptomatic stages of the disease

    NARCIS (Netherlands)

    Moloney, Elizabeth B; de Winter, Fred; Verhaagen, J.

    2014-01-01

    Amyotrophic Lateral Sclerosis (ALS) is being redefined as a distal axonopathy, in that many molecular changes influencing motor neuron degeneration occur at the neuromuscular junction (NMJ) at very early stages of the disease prior to symptom onset. A huge variety of genetic and environmental causes

  20. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

    OpenAIRE

    Mal-Soon Lee; B. Peter McGrail; Roger Rousseau; Vassiliki-Alexandra Glezakou

    2015-01-01

    The boundary layer at solid-liquid interfaces is a unique reaction environment that poses significant scientific challenges to characterize and understand by experimentation alone. Using ab initio molecular dynamics (AIMD) methods, we report on the structure and dynamics of boundary layer formation, cation mobilization and carbonation under geologic carbon sequestration scenarios (T = 323 K and P = 90 bar) on a prototypical anorthite (001) surface. At low coverage, water film formation is ent...

  1. Investigation of the impact of annealing on global molecular mobility in glasses: optimization for stabilization of amorphous pharmaceuticals.

    Science.gov (United States)

    Luthra, Suman A; Hodge, Ian M; Pikal, Michael J

    2008-09-01

    The purpose of this research was to investigate the effect of annealing on the molecular mobility in lyophilized glasses using differential scanning calorimetry (DSC) and isothermal microcalorimetry (IMC) techniques. A second objective that emerged was a systematic study of the unusual pre-T(g) thermal events that were observed during DSC warming scans after annealing. Aspartame lyophilized with three different excipients; sucrose, trehalose and poly vinyl pyrrolidone (PVP) was studied. The aim of this work was to quantify the decrease in mobility in amorphous lyophilized aspartame formulations upon systematic postlyophilization annealing. DSC scans of aspartame:sucrose formulation (T(g) = 73 degrees C) showed the presence of a pre-T(g) endotherm which disappeared upon annealing. Aspartame:trehalose (T(g) = 112 degrees C) and aspartame:PVP (T(g) = 100 degrees C) showed a broad exotherm before T(g) and annealing caused appearance of endothermic peaks before T(g). This work also employed IMC to measure the global molecular mobility represented by structural relaxation time (tau(beta)) in both un-annealed and annealed formulations. The effect of annealing on the enthalpy relaxation of lyophilized glasses, as measured by DSC and IMC, was consistent with the behavior predicted using the Tool-Narayanaswamy-Moynihan (TNM) phenomenology (Luthra et al., 2007, in press). The results show that the systems annealed at T(g) -15 degrees C to T(g) -20 degrees C have the lowest molecular mobility. PMID:18200533

  2. Effect of halogen substitutions on dUMP to stability of thymidylate synthase/dUMP/mTHF ternary complex using molecular dynamics simulation.

    Science.gov (United States)

    Kaiyawet, Nopporn; Rungrotmongkol, Thanyada; Hannongbua, Supot

    2013-06-24

    The stability of the thymidylate synthase (TS)/2-deoxyuridine-5-monophosphate (dUMP)/5,10-methylene-5,6,7,8-tetrahydrofolate (mTHF) ternary complex formation and Michael addition are considered as important steps that are involved in the inhibition mechanism of the anticancer prodrug 5-fluorouracil (5-FU). Here, the effect of three different halogen substitutions on the C-5 position of the dUMP (XdUMPs = FdUMP, CldUMP, and BrdUMP), the normal substrate, on the stability of the TS/dUMP and TS/dUMP/mTHF binary and ternary complexes, respectively, was investigated via molecular dynamics simulation. The simulated results revealed that the stability of all the systems was substantially increased by mTHF binding to the catalytic pocket. In the ternary complex, a much greater stabilization of the dUMP and XdUMPs through electrostatic interactions, including charge-charge and hydrogen bond interactions, was found compared to mTHF. An additional unique hydrogen bond between the substituted fluorine of FdUMP and the hydroxyl group of the TS Y94 residue was observed in both the binary and ternary complexes. The distance between the S(-) atom of the TS C146 residue and the C6 atom of dUMP, at PBSA binding free energy revealed the significant role of the bridging waters around the ligands in the increased binding affinity (∼10 kcal/mol) of dUMP/XdUMP, either alone or together with mTHF, toward TS. The order of the averaged binding affinity in the ternary systems was found to be CldUMP ≈ FdUMP > dUMP > BrdUMP, suggesting that CldUMP could be a potent candidate TS inhibitor, the same as FdUMP (the metabolite form of 5-FU). PMID:23705822

  3. Sterility, mechanical properties, and molecular stability of polylactide internal-fixation devices treated with low-temperature plasmas.

    Science.gov (United States)

    Gogolewski, S; Mainil-Varlet, P; Dillon, J G

    1996-10-01

    The effect of low-temperature plasma on sterility, molecular, mechanical, and crystalline properties of poly (L-lactide), poly (L/D-lactide) and poly (L/DL-lactide) was investigated. Polymers were treated for 15 and 30 min at 100 W with nitrogen, argon, oxygen, and carbon dioxide plasma. All polymers treated with oxygen or carbon dioxide plasma were rendered sterile after 15 min of treatment. Only 70% of the samples treated under similar conditions with nitrogen or argon plasma were sterile. Extension of the exposure time to 30 min and increasing power to 200 W did not improve sterilization efficiency. Plasma sterilization, under the conditions used, caused no significant decrease or increase in overall molecular weight or polydispersity of the polylactides used. In most instances the effect of plasma sterilization was to slightly increase the overall molecular weight of the polymers studied. Treatment with argon plasma led to a more consistent increase in molecular weight than did treatment with nitrogen, oxygen, or carbon dioxide. Analysis of the surface (skin) of a poly(L-lactide) injection-molded rod following plasma sterilization indicated an increase in molecular weight as related to the interior (core) of the rod. Comparison of Mark-Houwink plots for the surface and interior of poly(L-lactide) injection-molded rods following plasma sterilization indicated an increase in chain branching for the surface relative to the interior of the rod. Generally the highly crystalline poly(L-lactide) was less susceptible to change upon plasma treatment than was the less crystalline poly(L/D-lactide) and poly(L/DL-lactide). The mechanical properties (shear strength, bending strength, and moduli) of the polylactides were not affected by plasma treatment. The overall melting temperature and the heat of melting of polylactides studied were not affected by plasma treatment. The melting temperature of the skin of the samples was about 1 degree C higher than the melting

  4. Molecular anions of polydeprotonated naphthalenes: An investigation on the metastability and deprotonation energies using nuclear-charge stabilization method

    Energy Technology Data Exchange (ETDEWEB)

    Sangwan, Poonam; Vikas, E-mail: qlabspu@pu.ac.in, E-mail: qlabspu@yahoo.com [Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigrah 160014 (India)

    2016-01-28

    The dianions and trianions of doubly- and triply-deprotonated naphthalenes are investigated using density functional theory (DFT) computations employing hybrid, long-range, and dispersion corrected exchange-correlation functionals. The investigated polyanionic species are found to be metastable with negative electron affinity and are further treated using a nuclear-charge stabilization method. The tunneling lifetimes of these anionic species were estimated to be a few femtoseconds. Notably, the deprotonated energies (DPEs) of naphthalene leading to the formation of triply deprotonated trianions are observed to be affected by the metastability of the dianions and trianions. For the deprotonation of doubly deprotonated dianions, the DPE calculated using the improved methodology based on the stabilization method is found to be nearly 100 kcal/mol more than that computed using the conventional procedure. Though the various DFT approximations employed are in a good agreement for predicting the lifetimes of the metastable species but in the prediction of electron-affinities and deprotonation energies, the dispersion-corrected DFT-D3 significantly disagrees with the long-range corrected DFT methods employing cam-B3LYP and ωB97XD exchange-correlation functionals.

  5. Molecular anions of polydeprotonated naphthalenes: An investigation on the metastability and deprotonation energies using nuclear-charge stabilization method

    International Nuclear Information System (INIS)

    The dianions and trianions of doubly- and triply-deprotonated naphthalenes are investigated using density functional theory (DFT) computations employing hybrid, long-range, and dispersion corrected exchange-correlation functionals. The investigated polyanionic species are found to be metastable with negative electron affinity and are further treated using a nuclear-charge stabilization method. The tunneling lifetimes of these anionic species were estimated to be a few femtoseconds. Notably, the deprotonated energies (DPEs) of naphthalene leading to the formation of triply deprotonated trianions are observed to be affected by the metastability of the dianions and trianions. For the deprotonation of doubly deprotonated dianions, the DPE calculated using the improved methodology based on the stabilization method is found to be nearly 100 kcal/mol more than that computed using the conventional procedure. Though the various DFT approximations employed are in a good agreement for predicting the lifetimes of the metastable species but in the prediction of electron-affinities and deprotonation energies, the dispersion-corrected DFT-D3 significantly disagrees with the long-range corrected DFT methods employing cam-B3LYP and ωB97XD exchange-correlation functionals

  6. Final Report: Manganese Redox Mediation of UO2 Stability and Uranium Fate in the Subsurface: Molecular and Meter Scale Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Tebo, Bradley M. [OSHU; Tebo, Bradley M.

    2014-09-02

    One strategy to remediate U contamination in the subsurface is the immobilization of U via injection of an electron donor, e.g., acetate, which leads to stimulation of the bioreduction of U(VI), the more mobile form of U, to U(IV), the less mobile form. This process is inevitably accompanied by the sequential reductive dissolution of Mn and Fe oxides and often continuing into sulfate-reducing conditions. When these reducing zones, which accumulate U(IV), experience oxidizing conditions, reduced Fe and Mn can be reoxidized forming Fe and Mn oxides that, along with O2, can impact the stability of U(IV). The focus of our project has been to investigate (i) the effects of Mn(II) on the dissolution of UO2 under both reducing and oxidizing conditions, (ii) the oxidative dissolution of UO2 by soluble Mn(III), (iii) the fate of U once it is oxidized by MnO2 in both laboratory and field settings, and (iv) the effects of groundwater constituents on the coupled Mn(II)/U(IV) oxidation process. Additionally, studies of the interaction of Se, found at the DOE site at Rifle, CO, and Mn cycling were initiated to understand if observed seasonal fluctuations of Se and Mn are directly linked and whether any such linkages can affect the stability of U(IV).

  7. Molecular anions of polydeprotonated naphthalenes: An investigation on the metastability and deprotonation energies using nuclear-charge stabilization method

    Science.gov (United States)

    Sangwan, Poonam; Vikas

    2016-01-01

    The dianions and trianions of doubly- and triply-deprotonated naphthalenes are investigated using density functional theory (DFT) computations employing hybrid, long-range, and dispersion corrected exchange-correlation functionals. The investigated polyanionic species are found to be metastable with negative electron affinity and are further treated using a nuclear-charge stabilization method. The tunneling lifetimes of these anionic species were estimated to be a few femtoseconds. Notably, the deprotonated energies (DPEs) of naphthalene leading to the formation of triply deprotonated trianions are observed to be affected by the metastability of the dianions and trianions. For the deprotonation of doubly deprotonated dianions, the DPE calculated using the improved methodology based on the stabilization method is found to be nearly 100 kcal/mol more than that computed using the conventional procedure. Though the various DFT approximations employed are in a good agreement for predicting the lifetimes of the metastable species but in the prediction of electron-affinities and deprotonation energies, the dispersion-corrected DFT-D3 significantly disagrees with the long-range corrected DFT methods employing cam-B3LYP and ωB97XD exchange-correlation functionals.

  8. Topology and stability of conjugated hidrocarbons. The dependence of total p-electron energy on molecular topology

    Directory of Open Access Journals (Sweden)

    IVAN GUTMAN

    2005-03-01

    Full Text Available In spite of the fact that research on the mathematical properties of the total p-electron energy E (as computed by means of the Hückel molecular orbital approximation started already in the 1940s, many results in this area have been obtained also in the newest times. In 1978 this author published in this journal a review on E. The present article is another review on E, summarizing the progress in the theory of E, achieved since then.

  9. Assessing protein stability of the dimeric DNA-binding domain of E2 human papillomavirus 18 with molecular dynamics

    OpenAIRE

    Raúl Isea; José Luis Ramírez; Johan Hoebeke

    2010-01-01

    The objective of this study is to understand the structural flexibility and curvature of the E2 protein of human papillomavirus type 18 using molecular dynamics (6 ns). E2 is required for viral DNA replication and its disruption could be an anti-viral strategy. E2 is a dimer, with each monomer folding into a stable open-faced β-sandwich. We calculated the mobility of the E2 dimer and found that it was asymmetric. These different mobilities of E2 monomers suggest that drugs or vaccines co...

  10. Assessing protein stability of the dimeric DNA-binding domain of E2 human papillomavirus 18 with molecular dynamics

    Directory of Open Access Journals (Sweden)

    Raúl Isea

    2010-03-01

    Full Text Available The objective of this study is to understand the structural flexibility and curvature of the E2 protein of human papillomavirus type 18 using molecular dynamics (6 ns. E2 is required for viral DNA replication and its disruption could be an anti-viral strategy. E2 is a dimer, with each monomer folding into a stable open-faced β-sandwich. We calculated the mobility of the E2 dimer and found that it was asymmetric. These different mobilities of E2 monomers suggest that drugs or vaccines could be targeted to the interface between the two monomers.

  11. Assessing protein stability of the dimeric DNA-binding domain of E2 human papillomavirus 18 with molecular dynamics.

    Science.gov (United States)

    Isea, Raúl; Ramírez, José Luis; Hoebeke, Johan

    2010-03-01

    The objective of this study is to understand the structural flexibility and curvature of the E2 protein of human papillomavirus type 18 using molecular dynamics (6 ns). E2 is required for viral DNA replication and its disruption could be an anti-viral strategy. E2 is a dimer, with each monomer folding into a stable open-faced beta-sandwich. We calculated the mobility of the E2 dimer and found that it was asymmetric. These different mobilities of E2 monomers suggest that drugs or vaccines could be targeted to the interface between the two monomers. PMID:20428668

  12. Study of iron structure stability in high temperature molten lead-bismuth eutectic with oxygen injection using molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Arkundato, Artoto [Physics Department, Faculty of Mathematical and Natural Sciences, Jember University, Jl. Kalimantan 37 Jember (Indonesia); Su' ud, Zaki [Physics Department, Faculty of Mathematical and Natural Sciences, Bandung Institute of Technology, Jl. Ganesha 10, Bandung (Indonesia); Sudarko [Chemistry Department, Faculty of Mathematical and Natural Sciences, Jember University, Jl. Kalimantan 37 Jember (Indonesia); Shafii, Mohammad Ali [Physics Department, Faculty of Mathematical and Natural Sciences, Andalas University, Padang (Indonesia); Celino, Massimo [ENEA, CR Casaccia, Via Anguillarese 301, Rome (Italy)

    2014-09-30

    Corrosion of structural materials in high temperature molten lead-bismuth eutectic is a major problem for design of PbBi cooled reactor. One technique to inhibit corrosion process is to inject oxygen into coolant. In this paper we study and focus on a way of inhibiting the corrosion of iron using molecular dynamics method. For the simulation results we concluded that effective corrosion inhibition of iron may be achieved by injection 0.0532 wt% to 0.1156 wt% oxygen into liquid lead-bismuth. At this oxygen concentration the structure of iron material will be maintained at about 70% in bcc crystal structure during interaction with liquid metal.

  13. Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations.

    Science.gov (United States)

    Esmaili, Elham; Shahlaei, Mohsen

    2015-04-01

    The precise mode of the antimicrobial activity of Magainin (Mag)-an antimicrobial peptide (AMP)-is still unclear. In this study, the conformation of Mag was characterized in water, and in a methanol and lipid bilayer [palmitoyl-oleoylphosphatidylcholine (POPC)] using a molecular dynamics (MD) simulation technique. To describe the role conformation plays in Mag function, the global conformational differences within three systems were studied. Through analysis of the resulting configuration ensembles, the differences in the three systems, such as overall flexibility and average secondary structure, were studied. It is suggested that these differences may be important enough to influence interactions with lipid biomembranes, thereby influencing key properties such as penetration into cell membrane and stability. PMID:25750019

  14. Role of hydrophobic mutations on the binding affinity and stability of blood coagulation factor VIIIa: a computational molecular dynamics and free-energy analysis.

    Science.gov (United States)

    Venkateswarlu, Divi

    2014-07-18

    Factor VIIIa is a non-covalently bound hetero-trimer among A1, A2 and A3-C1-C2 domains and an essential co-factor for factor IXa enzyme during proteolytic activation of factor X zymogen. The relatively weak interactions between A2 and the interface A1/A3 domains dampen the functional stability of FVIIIa in plasma and results in rapid degradation. We studied the mutational effect of three charged residues (Asp519, Glu665 and Asp666) to several hydrophobic residues by molecular dynamics simulations. Analysis of the binding free energy by MM-PBSA and MM-GBSA methods shows that the mutation of Asp519 and Glu665 residues to either Val or Ala enhance the A2 domain binding affinity in agreement with the experimental site-specific mutagenesis data. Mutation of Asp666 to Val, Tyr, Met and Phe showed largest improvement in the A2-domain binding among the eight hydrophobic mutants studied. Our studies suggest that the enrichment of hydrophobic interactions in the buried surface regions of A2 domain plays crucial role in improving the overall stability of FVIIIa. PMID:24952158

  15. Probing thermal stability of the β-lactoglobulin-oleic acid complex by fluorescence spectroscopy and molecular modeling

    Science.gov (United States)

    Simion (Ciuciu), Ana-Maria; Aprodu, Iuliana; Dumitrașcu, Loredana; Bahrim, Gabriela Elena; Alexe, Petru; Stănciuc, Nicoleta

    2015-09-01

    Bovine β-lactoglobulin is able to interact with different bioactive compounds, thus being an important candidate in the development of delivery systems with improved functionality. The heat induced changes in the β-lactoglobulin-oleic acid complex were examined by means of fluorescence spectroscopy and molecular modeling techniques. Fluorescence spectroscopy results indicated a rigid protein structure in the temperature range 25-70 °C, whereas at temperatures over 75 °C, the rearrangements of the polypeptide chains led to higher exposure of hydrophobic residues. The most significant increase of the accessible surface area with temperature increase was identified in case of Tyr99 and Tyr102. The phase diagram method indicated an all or none transition between two conformations. Due to conformational changes, no contact between Ile56 or Lys60 and the fatty acid could be identified at 85 °C, but new non-bonding interaction were established with Ile12 and Val15. The results obtained in this study provide important details about thermal induced changes in the conformation of β-lactoglobulin-oleic acid complex. Significant conformational changes were registered above 75 °C, suggesting the possibility of obtaining highly functional complexes between whey proteins and natural unsaturated fatty acids.

  16. Subcellular integrities in Chroococcidiopsis sp. CCMEE 029 survivors after prolonged desiccation revealed by molecular probes and genome stability assays.

    Science.gov (United States)

    Billi, Daniela

    2009-01-01

    Desiccation-tolerant cells must either protect their cellular components from desiccation-induced damage and/or repair it upon rewetting. Subcellular damage to the anhydrobiotic cyanobacterium Chroococcidiopsis sp. CCMEE 029 stored in the desiccated state for 4 years was evaluated at the single-cell level using fluorescent DNA strand breakage labelling, membrane integrity and potential related molecular probes, oxidant-sensing fluorochrome and redox dye. Covalent modifications of dried genomes were assessed by testing their suitability as PCR template. Results suggest that desiccation survivors avoid/and or limit genome fragmentation and genome covalent modifications, preserve intact plasma membranes and phycobiliprotein autofluorescence, exhibit spatially-reduced ROS accumulation and dehydrogenase activity upon rewetting. Damaged cells undergo genome fragmentation, loss of plasma membrane potential and integrity, phycobiliprotein bleaching, whole-cell ROS accumulation and lack respiratory activity upon rewetting. The co-occurrence of live and dead cells within dried aggregates of Chroococcidiopsis confirms that desiccation resistance is not a simple process and that subtle modifications to the cellular milieu are required to dry without dying. It rises also intriguing questions about the triggers of dead cells in response to drying. The capability of desiccation survivors to avoid and/or reduce subcellular damage, shows that protection mechanisms are relevant in the desiccation tolerance of this cyanobacterium. PMID:18931823

  17. Inertia-Centric Stability Analysis of a Planar Uniform Dust Molecular Cloud with Weak Neutral-Charged Dust Frictional Coupling

    International Nuclear Information System (INIS)

    This paper adopts an inertia-centric evolutionary model to study the excitation mechanism of new gravito-electrostatic eigenmode structures in a one-dimensional (1-D) planar self-gravitating dust molecular cloud (DMC) on the Jeans scale. A quasi-neutral multi-fluid consisting of warm electrons, warm ions, neutral gas and identical inertial cold dust grains with partial ionization is considered. The grain-charge is assumed not to vary at the fluctuation evolution time scale. The neutral gas particles form the background, which is weakly coupled with the collapsing grainy plasma mass. The gravitational decoupling of the background neutral particles is justifiable for a higher inertial mass of the grains with higher neutral population density so that the Jeans mode frequency becomes reasonably large. Its physical basis is the Jeans assumption of a self-gravitating uniform medium adopted for fiducially analytical simplification by neglecting the zero-order field. So, the equilibrium is justifiably treated initially as “homogeneous”. The efficacious inertial role of the thermal species amidst weak collisions of the neutral-charged grains is taken into account. A standard multiscale technique over the gravito-electrostatic equilibrium yields a unique pair of Korteweg-de Vries (KdV) equations. It is integrated numerically by the fourth-order Runge-Kutta method with multi-parameter variation for exact shape analyses. Interestingly, the model is conducive for the propagation of new conservative solitary spectral patterns. Their basic physics, parametric features and unique characteristics are discussed. The results go qualitatively in good correspondence with the earlier observations made by others. Tentative applications relevant to space and astrophysical environments are concisely highlighted. (basic plasma phenomena)

  18. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

    International Nuclear Information System (INIS)

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

  19. Modification of composition of a nanoemulsion with different cholesteryl ester molecular species: Effects on stability, peroxidation, and cell uptake

    Directory of Open Access Journals (Sweden)

    Cristina P Almeida

    2010-09-01

    Full Text Available Cristina P Almeida1, Carolina G Vital1, Thais C Contente1, Durvanei A Maria2, Raul C Maranhão1,31Lipid Metabolism Laboratory, Heart Institute (InCor, Medical School Hospital, 2Biochemistry and Biophysics Laboratories, Butantan Institute, 3Faculty of Pharmaceutical Sciences, University of São Paulo, São Paulo, BrazilPurpose: Use of lipid nanoemulsions as carriers of drugs for therapeutic or diagnostic purposes has been increasingly studied. Here, it was tested whether modifications of core particle constitution could affect the characteristics and biologic properties of lipid nanoemulsions. Methods: Three nanoemulsions were prepared using cholesteryl oleate, cholesteryl stearate, or cholesteryl linoleate as main core constituents. Particle size, stability, pH, peroxidation of the nanoemulsions, and cell survival and uptake by different cell lines were evaluated.Results: It was shown that cholesteryl stearate nanoemulsions had the greatest particle size and all three nanoemulsions were stable during the 237-day observation period. The pH of the three nanoemulsion preparations tended to decrease over time, but the decrease in pH of cholesteryl stearate was smaller than that of cholesteryl oleate and cholesteryl linoleate. Lipoperoxidation was greater in cholesteryl linoleate than in cholesteryl oleate and cholesteryl stearate. After four hours’ incubation of human umbilical vein endothelial cells (HUVEC with nanoemulsions, peroxidation was minimal in the presence of cholesteryl oleate and more pronounced with cholesteryl linoleate and cholesteryl stearate. In contrast, macrophage incubates showed the highest peroxidation rates with cholesteryl oleate. Cholesteryl linoleate induced the highest cell peroxidation rates, except in macrophages. Uptake of cholesteryl oleate nanoemulsion by HUVEC and fibroblasts was greater than that of cholesteryl linoleate and cholesteryl stearate. Uptake of the three nanoemulsions by monocytes was equal. Uptake of

  20. Experimental and molecular dynamics studies showed that CBP KIX mutation affects the stability of CBP:c-Myb complex.

    Science.gov (United States)

    Odoux, Anne; Jindal, Darren; Tamas, Tamara C; Lim, Benjamin W H; Pollard, Drake; Xu, Wu

    2016-06-01

    The coactivators CBP (CREBBP) and its paralog p300 (EP300), two conserved multi-domain proteins in eukaryotic organisms, regulate gene expression in part by binding DNA-binding transcription factors. It was previously reported that the CBP/p300 KIX domain mutant (Y650A, A654Q, and Y658A) altered both c-Myb-dependent gene activation and repression, and that mice with these three point mutations had reduced numbers of platelets, B cells, T cells, and red blood cells. Here, our transient transfection assays demonstrated that mouse embryonic fibroblast cells containing the same mutations in the KIX domain and without a wild-type allele of either CBP or p300, showed decreased c-Myb-mediated transcription. Dr. Wright's group solved a 3-D structure of the mouse CBP:c-Myb complex using NMR. To take advantage of the experimental structure and function data and improved theoretical calculation methods, we performed MD simulations of CBP KIX, CBP KIX with the mutations, and c-Myb, as well as binding energy analysis for both the wild-type and mutant complexes. The binding between CBP and c-Myb is mainly mediated by a shallow hydrophobic groove in the center where the side-chain of Leu302 of c-Myb plays an essential role and two salt bridges at the two ends. We found that the KIX mutations slightly decreased stability of the CBP:c-Myb complex as demonstrated by higher binding energy calculated using either MM/PBSA or MM/GBSA methods. More specifically, the KIX mutations affected the two salt bridges between CBP and c-Myb (CBP-R646 and c-Myb-E306; CBP-E665 and c-Myb-R294). Our studies also revealed differing dynamics of the hydrogen bonds between CBP-R646 and c-Myb-E306 and between CBP-E665 and c-Myb-R294 caused by the CBP KIX mutations. In the wild-type CBP:c-Myb complex, both of the hydrogen bonds stayed relatively stable. In contrast, in the mutant CBP:c-Myb complex, hydrogen bonds between R646 and E306 showed an increasing trend followed by a decreasing trend, and hydrogen

  1. The molecular organization of the beta-sheet region in Corneous beta-proteins (beta-keratins) of sauropsids explains its stability and polymerization into filaments.

    Science.gov (United States)

    Calvaresi, Matteo; Eckhart, Leopold; Alibardi, Lorenzo

    2016-06-01

    The hard corneous material of avian and reptilian scales, claws, beak and feathers is mainly derived from the presence of proteins formerly known as beta-keratins but now termed Corneous beta-proteins of sauropsids to distinguish them from keratins, which are members of the intermediate filament protein family. The modeling of the conserved 34 amino acid residues long central beta-sheet region of Corneous beta-proteins using an ab initio protein folding and structure prediction algorithm indicates that this region is formed by four antiparallel beta-sheets. Molecular dynamic simulations and Molecular Mechanics/Poisson Boltzmann Surface Area (MM-PBSA) analysis showed that the disposition of polar and apolar amino acids within the beta-region gives rise to an amphipathic core whose stability is further increased, especially in an aqueous environment, by the association into a dimer due to apolar interactions and specific amino-acid interactions. The dimers in turn polymerize into a 3nm thick linear beta-filament due to van der Waals and hydrogen-bond interactions. It is suggested that once this nuclear core of anti-parallel sheets evolved in the genome of a reptilian ancestor of the extant reptiles and birds about 300 millions years ago, new properties emerged in the corneous material forming scales, claws, beaks and feathers in these amniotes based on the tendency of these unique corneous proteins to form stable filaments different from keratin intermediate filaments or sterical structures formed by other corneous proteins so far known. PMID:26965557

  2. Post Hartree-Fock studies of the canonical Watson-Crick DNA base pairs: molecular structure and the nature of stability.

    Science.gov (United States)

    Danilov, Victor I; Anisimov, Victor M

    2005-02-01

    Gas-phase gradient optimization was carried out on the canonical Watson-Crick DNA base pairs using the second-order Møller-Plesset perturbation method at the 6-31G(d) and 6-31G(d,p) basis sets. It is detected that full geometry optimization at the MP2 level leads to an intrinsically nonplanar propeller-twisted and buckled geometry of G-C and A-T base pairs; while HF and DFT methods predict perfect planar or almost planar geometry of the base pairs. Supposedly the nonplanarity of the pairs is caused by pyramidalization of the amino nitrogen atoms, which is underestimated by the HF and DFT methods. This justifies the importance of geometry optimization at the MP2 level for obtaining reliable prediction of the charge distribution, molecular dipole moments and geometrical structure of the base pairs. The Morokuma-Kitaura and the Reduced Variational Space methods of the decomposition for molecular HF interaction energies were used for investigation of the hydrogen bonding in the Watson-Crick base pairs. It is shown that the HF stability of the hydrogen-bonded DNA base pairs originates mainly from electrostatic interactions. At the same time, the calculated magnitude of the second order intramolecular correlation correction to the Coulomb energy showed that electron correlation reduces the contribution of the electrostatic term to the attractive interaction for the A-T and G-C base pairs. Polarization, charge transfer and dispersion interactions also make considerable contribution to the attraction energy of bases. PMID:15588110

  3. Low-molecular-weight fucoidan and high-stability fucoxanthin from brown seaweed exert prebiotics and anti-inflammatory activities in Caco-2 cells

    Directory of Open Access Journals (Sweden)

    Pai-An Hwang

    2016-08-01

    Full Text Available Background: The aim of this study is to investigate the anti-inflammatory effects of low-molecular-weight fucoidan (LMF and high-stability fucoxanthin (HS-Fucox in a lipopolysaccharide-induced inflammatory Caco-2 cell line co-culture with B. lactis. Methods: We used various methods such as transepithelial resistance (TER assay, cytokine secretion assay, and tight junction protein mRNA expression assay to examine LMF and HS-Fucox anti-inflammatory properties. Results: LMF and HS-Fucox activated probiotic growth and reduced the inflammation of the intestinal epithelial cells. Moreover, the combination of LMFHS-Fucox dramatically enhanced the intestinal epithelial barrier and immune function against the lipopolysaccharide effect by inhibiting IL-1β and TNF-α and promoting IL-10 and IFN-γ. Conclusion: These findings suggested that LMF and HS-Fucox, alone or in combination, could be the potential natural compounds to enhance the immune system and have an anti-inflammatory effect on the intestinal cells.

  4. Transient stability of the helical pattern of region F19-L22 of the N-terminal domain of p53: a molecular dynamics simulation study.

    Science.gov (United States)

    Espinoza-Fonseca, L Michel; Trujillo-Ferrara, José G

    2006-04-28

    Two molecular dynamics simulations of the region E17-N29 of p53 (p53(17-29)) at different temperatures were performed for a total time of 0.2 micros, to study the conformational landscape of this region. Previous studies have suggested that this region displays different structural motifs, such as helix of a double beta-turn, and that its secondary structure might be transiently stable. Interestingly, in this study it was found that the region F19-L25, and particularly its fragment F19-L22, display a stable, transient helical pattern at sub-microsecond periods. The region F19-L22, which contains one of the most important residues needed for the interaction of p53 with MDM2, seems to be formed and stabilized by the existence of one hydrophobic and one aromatic cluster. The main function of these clusters is to help their surrounding area to desolvate, to allow the hydrogen bond network, therefore favoring the formation of a stable helix. This preliminary study would be useful for a better understanding of the structure and function of the N-terminal domain of p53 and its implications for the control of different types of cancer. PMID:16530164

  5. Gas source molecular beam epitaxy and thermal stability of Si{sub 1-x} Ge{sub x}/Si superlattice materials

    Energy Technology Data Exchange (ETDEWEB)

    Zou, L.F.; Acosta-Ortiz, S.E. [Centro de Investigaciones en Optica A.C. Unidad Aguascalientes. Juan de Montoro No. 207. Zona Centro, 20000 Aguascalientes (Mexico); Zou, L.X. [Computer Science Department, Zhongnan University for Nationalities Wuhan, Hubei 430074 (China); Regalado, L.E. [Centro de Investigaciones en Optica, Loma del Bosque No. 115, Loma del Campestre C.P. 37000, Leon, Guanajuato (Mexico); Sun, D.Z.; Wang, Z.G. [Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China)

    1998-12-31

    Gas source molecular beam epitaxy has been used to grow Si{sub 1-x} Ge{sub x} alloys and Si{sub 1-x} Ge{sub x}/Si multi-quantum wells (MQWs) on (100) Si substrates with Si{sub 2}H{sub 6} and GeH{sub 4} as sources. Heterostructures and MQWs with mirror-like surface morphology, good crystalline quality, and abrupt interfaces have been studied by a variety of in situ and ex situ techniques. The structural stability and strain relaxation in Si{sub 1-x} Ge{sub x}/ Si heterostructures have been investigated, and compared to that in the As ion-implanted Si{sub 1-x} Ge{sub x} epilayers. The results show that the strain relaxation mechanism of the non-implanted Si{sub 1-x} Ge{sub x} epilayers is different form that of the As ion-implanted Si{sub 1-x} Ge{sub x} epilayers. (Author)

  6. Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA.

    Science.gov (United States)

    Sangpheak, Waratchada; Khuntawee, Wasinee; Wolschann, Peter; Pongsawasdi, Piamsook; Rungrotmongkol, Thanyada

    2014-05-01

    The structure, dynamic behavior and binding affinity of the inclusion complexes between naringenin and the two cyclodextrins (CDs), β-CD and its 2,6-dimethyl derivative (DM-β-CD), were theoretically studied by multiple molecular dynamics simulations and free energy calculations. Naringenin most likely prefers to bind with CDs through the phenyl ring. Although a lower hydrogen bond formation of naringenin with the 3-hydroxyl group of DM-β-CD (relative to β-CD) was observed, the higher cavity could encapsulate almost the whole naringenin molecule. In contrast for the naringenin/β-CD complex, the phenyl ring feasibly passed through the primary rim resulting in the chromone ring binding inside instead. MM-PBSA/GBSA and QM-PBSA/GBSA binding free energies strongly suggested a greater stability of the naringenin/DM-β-CD inclusion complex. Van der Waals force played an important role as the key guest-host interaction for the complexation between naringenin and each cyclodextrin. PMID:24681901

  7. Order through disorder: hyper-mobile C-terminal residues stabilize the folded state of a helical peptide. a molecular dynamics study.

    Directory of Open Access Journals (Sweden)

    Kalliopi K Patapati

    Full Text Available Conventional wisdom has it that the presence of disordered regions in the three-dimensional structures of polypeptides not only does not contribute significantly to the thermodynamic stability of their folded state, but, on the contrary, that the presence of disorder leads to a decrease of the corresponding proteins' stability. We have performed extensive 3.4 µs long folding simulations (in explicit solvent and with full electrostatics of an undecamer peptide of experimentally known helical structure, both with and without its disordered (four residue long C-terminal tail. Our simulations clearly indicate that the presence of the apparently disordered (in structural terms C-terminal tail, increases the thermodynamic stability of the peptide's folded (helical state. These results show that at least for the case of relatively short peptides, the interplay between thermodynamic stability and the apparent structural stability can be rather subtle, with even disordered regions contributing significantly to the stability of the folded state. Our results have clear implications for the understanding of peptide energetics and the design of foldable peptides.

  8. A bracket approach to improve the stability and gas sorption performance of a metal-organic framework via in situ incorporating the size-matching molecular building blocks.

    Science.gov (United States)

    Chen, Di-Ming; Tian, Jia-Yue; Liu, Chun-Sen; Du, Miao

    2016-06-28

    Incorporating the in situ formed size-matching molecular building blocks (MBBs) into the open channels will remarkably improve the robustness and gas sorption performance of an evacuated metal-organic framework. As a result, such MBBs can transfer the open metal sites from the framework walls to the channel centers and separate the large channels into multiple smaller voids, leading to a molecular sieving effect and high-performance gas-separation of the modified material. PMID:27301546

  9. First-principles molecular dynamics study of the thermal stability of the BN, AlN, SiC and SiN interfacial layers in TiN-based heterostructures: Comparison with experiments

    International Nuclear Information System (INIS)

    We conducted first-principles molecular dynamics calculations of the stability and possible transformations of heterostructures consisting of face-centered-cubic (NaCl)-TiN(001) slabs with one monolayer thick pseudomorphically stabilized interfacial layer of B1-type BN, AlN, SiC and SiN, respectively. The calculations have been done with subsequent static relaxation of the heterostructures at temperatures between 0 and 1400 K. It is shown that: i) the BN interfacial layer forms a disordered h-BN-like structure consisting of BN3 units within the whole temperature range considered; ii) the B1-AlN interfacial layer is stable within the whole temperature range; iii) the B1-SiC interfacial layer transforms into a distorted 3C–SiC(111)-like phase above 600 K; and iv) the SiN interfacial layer consists of SiN4 and SiN6 units aligned along the [110] direction at room and high temperatures. Phonon calculations show that the observed modifications of the interfaces are due to the dynamical instability of the B1-type (001) and (111) interfacial layers of BN, SiC and SiN driven by soft modes within the given planes. The results, which can be understood also without the knowledge of the theoretical methods, were used to interpret the available experimental results on TiN-based heterostructures and nanocomposite coatings in order to provide guidance to the experimentalists for the preparation of better coatings. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN-based heterostructures with SiN, BN, AlN and SiC interfacial monolayers • Stability and structural transformation between 0 and 1400 K have been calculated. • The results of the calculations have been compared with experiments. • It is concluded which of the systems may form stable superhard nanocomposites

  10. The Effects of Threonine Phosphorylation on the Stability and Dynamics of the Central Molecular Switch Region of 18.5-kDa Myelin Basic Protein

    OpenAIRE

    Vassall, Kenrick A.; Kyrylo Bessonov; Miguel De Avila; Eugenia Polverini; George Harauz

    2013-01-01

    The classic isoforms of myelin basic protein (MBP) are essential for the formation and maintenance of myelin in the central nervous system of higher vertebrates. The protein is involved in all facets of the development, compaction, and stabilization of the multilamellar myelin sheath, and also interacts with cytoskeletal and signaling proteins. The predominant 18.5-kDa isoform of MBP is an intrinsically-disordered protein that is a candidate auto-antigen in the human demyelinating disease mul...

  11. Cable Stability

    CERN Document Server

    Bottura, L

    2014-01-01

    Superconductor stability is at the core of the design of any successful cable and magnet application. This chapter reviews the initial understanding of the stability mechanism, and reviews matters of importance for stability such as the nature and magnitude of the perturbation spectrum and the cooling mechanisms. Various stability strategies are studied, providing criteria that depend on the desired design and operating conditions.

  12. Formation and stability of .beta.-structure in biodegradable ultra-high-molecular-weight poly(3-hydroxybutyrate) by infrared, Raman, and quantum chemical calculation studies

    Czech Academy of Sciences Publication Activity Database

    Murakami, R.; Sato, H.; Dybal, Jiří; Iwata, T.; Ozaki, Y.

    2007-01-01

    Roč. 48, č. 9 (2007), s. 2672-2680. ISSN 0032-3861 R&D Projects: GA ČR GA203/05/0425 Grant ostatní: Ministry of Education , Culture, Sports, Science and Technology (JP) 18750107 Institutional research plan: CEZ:AV0Z40500505 Keywords : ultra-high-molecular-weight poly(hydroxybutyrate) * .beta.-form * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.065, year: 2007

  13. First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures

    International Nuclear Information System (INIS)

    First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0–1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN4, octahedral AlN6, and AlN5 units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow. - Highlights: • First-principles quantum molecular dynamics studies were conducted. • TiN- and ZrN-based heterostructures with one and two AlN interfacial layers. • Stability and structural transformation between 0 and 1400 K have been calculated. • Stress–strain relationships and ideal strengths determined. • Systems which may form stable superhard heterostructures are identified

  14. Fluctuating asymmetry and genetic variability in the roe deer (Capreolus capreolus): a test of the developmental stability hypothesis in mammals using neutral molecular markers.

    Science.gov (United States)

    Zachos, F E; Hartl, G B; Suchentrunk, F

    2007-06-01

    Fluctuating asymmetry (FA), used as an indicator of developmental stability, has long been hypothesized to be negatively correlated with genetic variability as a consequence of more variable organisms being better suited to buffer developmental pathways against environmental stress. However, it is still a matter of debate if this is due to metabolic properties of enzymes encoded by certain key loci or rather to overall genomic heterozygosity. Previous analyses suggest that there might be a general difference between homeo- and poikilotherms in that only the latter tend to exhibit the negative correlation predicted by theory. In the present study, we addressed these questions by analysing roe deer (Capreolus capreolus) from five German populations with regard to FA in metric and non-metric skull and mandible traits as well as variability at eight microsatellite loci. Genetic variability was quantified by heterozygosity and mean d2 parameters, and although the latter did not show any relationship with FA, we found for the first time a statistically significant negative correlation of microsatellite heterozygosity and non-metric FA among populations. Because microsatellites are non-coding markers, this may be interpreted as evidence for the role of overall genomic heterozygosity in determining developmental stability. To test if the threshold character of non-metric traits is responsible for the metric vs non-metric difference we also carried out calculations where we treated our metric traits as threshold values. This, however, did not yield significant correlations between FA and genetic variability either. PMID:17375126

  15. Development of potato transgenic plants and molecular and genetic analyses of their integration stability and transgene expression efficiency using vegetative and sexual propagation

    International Nuclear Information System (INIS)

    Agrobacterium mediated transformation of potato (Solanum tuberosum L.) and the stability of integration, expression and inheritance of transgenes were investigated. Over 400 kanamycin resistant transgenic plants with the nptII, gus, tt (insect toxin of Bacillus thuringiensis, variety kurstaki) and tg (fusion of tt and gus under the 35S promoter) foreign genes were obtained from eight potato genotypes by co-cultivation of the leaf discs with A. tumefaciens LBA 4404 (pBI 121), A. tumefaciens 3850 (pGV 941tg) and A. rchizogenes A4 (pGV 941tt). Southern blot analysis showed that more than 80% of the regenerating plants had one or several copies of the foreign genes. Selection for kanamycin resistance and Southern blot analysis revealed the stability of inheritance of transgenes by vegetative propagation of the plants via cloning and through tubers. However, 0.3% of the plants lost the nptII gene during the cloning process. About 500 self-pollinated seeds of four independently obtained transgenic clones were harvested. Analysis of the phenotypic segregation of the transgenic progeny on selective medium with kanamycin (50 mg/L) was made and compared with the controls. Inheritance and expression of the nptII transgene in the progeny of all four transgenic clones were shown, although the character of segregation appeared to differ in the various clones

  16. Reversible photoswitching of rotaxane character and interplay of thermodynamic stability and kinetic lability in a self-assembling ring-axle molecular system.

    Science.gov (United States)

    Baroncini, Massimo; Silvi, Serena; Venturi, Margherita; Credi, Alberto

    2010-10-11

    We have designed, synthesized, and investigated a self-assembling system that can be reversibly interconverted between thermodynamically stable (pseudorotaxane) and kinetically inert (rotaxane) forms by light irradiation. The system is composed of a dibenzo[24]crown-8 ring and an axle comprised of a dibenzylammonium recognition site and two azobenzene end groups. The isomeric form of the azobenzene units of the axle has a little influence on the stability constants of the respective pseudorotaxanes but greatly affects the threading-dethreading rate constants. In fact, equilibration of the ring and the axle in its EE isomeric form occurs within seconds in acetonitrile at room temperature, whereas the ZZ axle threads-dethreads the ring at least four orders of magnitude slower. Moreover, we show that a change in the stability of the complex, achieved by deprotonating the dibenzylammonium recognition site on the axle, affects its kinetic behavior. We compare the results of these experiments with those observed upon dethreading the (pseudo)rotaxane by using a competitive guest for the ring, an approach which does not inherently destabilize the ring-axle interaction. This study outlines a general strategy for the reversible photochemical control of motion kinetics in threaded and interlocked compounds and constitutes a starting point for the construction of multicomponent structures that can behave as photochemically driven nanomachines. PMID:20842670

  17. Stability Scores: Measuring Coalitional Stability

    OpenAIRE

    Feldman, Michal; Meir, Reshef; Tennenholtz, Moshe

    2011-01-01

    We introduce a measure for the level of stability against coalitional deviations, called \\emph{stability scores}, which generalizes widely used notions of stability in non-cooperative games. We use the proposed measure to compare various Nash equilibria in congestion games, and to quantify the effect of game parameters on coalitional stability. For our main results, we apply stability scores to analyze and compare the Generalized Second Price (GSP) and Vickrey-Clarke-Groves (VCG) ad auctions....

  18. Stabilization of antibody structure upon association to a human carbonic anhydrase IX epitope studied by X-ray crystallography, microcalorimetry, and molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Král, Vlastimil; Mader, Pavel; Collard, Renata; Fábry, Milan; Hořejší, Magdalena; Řezáčová, Pavlína; Kožíšek, Milan; Závada, Jan; Sedláček, Juraj; Rulíšek, Lubomír; Brynda, Jiří

    2008-01-01

    Roč. 71, č. 3 (2008), s. 1275-1287. ISSN 0887-3585 R&D Projects: GA MŠk OE 210; GA MPO 2A-2TP1/076; GA MŠk 1M0508; GA MŠk 1M0505; GA MŠk LC512; GA ČR GA203/02/0405 Institutional research plan: CEZ:AV0Z50520514; CEZ:AV0Z40550506 Keywords : antigen-antibody recognition * CDR loop rearrangement * Fab crystal structure Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 3.419, year: 2008

  19. Polycarbonate radiolytic degradation and stabilization

    International Nuclear Information System (INIS)

    Polycarbonate Durolon, useful for medical supplies fabrication, is submitted to gamma radiation for sterilization purposes. Scissions in main chain occur, in carbonyl groups, producing molecular degradations and yellowness. The radiolytic stabilization is obtained through additive to the polymer. In this work some degradation and stabilization aspects are presented. (L.C.J.A.). 7 refs, 7 figs, 2 tabs

  20. Water reduction by a p-GaInP2 photoelectrode stabilized by an amorphous TiO2 coating and a molecular cobalt catalyst

    Science.gov (United States)

    Gu, Jing; Yan, Yong; Young, James L.; Steirer, K. Xerxes; Neale, Nathan R.; Turner, John A.

    2016-04-01

    Producing hydrogen through solar water splitting requires the coverage of large land areas. Abundant metal-based molecular catalysts offer scalability, but only if they match noble metal activities. We report on a highly active p-GaInP2 photocathode protected through a 35-nm TiO2 layer functionalized by a cobaloxime molecular catalyst (GaInP2-TiO2-cobaloxime). This photoelectrode mediates H2 production with a current density of ~9 mA cm-2 at a potential of 0 V versus RHE under 1-sun illumination at pH 13. The calculated turnover number for the catalyst during a 20-h period is 139,000, with an average turnover frequency of 1.9 s-1. Bare GaInP2 shows a rapid current decay, whereas the GaInP2-TiO2-cobaloxime electrode shows catalyst particle-modified interface. The activity and corrosion resistance of the GaInP2-TiO2-cobaloxime photocathode in basic solution is made possible by an atomic layer-deposited TiO2 and an attached cobaloxime catalyst.

  1. Stability analysis of carbon nanotubes based on a novel beam model and Its comparison with Sanders Shell Model and molecular dynamics simulations

    International Nuclear Information System (INIS)

    We study the effects of small-scale parameter on the buckling loads and strains of nanobeams, based on nonlocal Timoshenko beam model. However, the lack of higher order boundary conditions leads to inconsistencies in critical buckling loads. In this paper, we apply a novel approach based on nonlocal Timoshenko kinematics, strain gradient approach and variational methods for deriving all classical and higher-order boundary conditions as well as governing equations. Therefore, closed-form and exact critical buckling loads of nanobeams with various end conditions are investigated. Moreover, the dependence of buckling loads on the small-scale parameter as well as shear deformation coefficient is studied using these new boundary conditions. Then, numerical results from this new beam model are presented for carbon nanotubes (CNTs). They illustrate a more accurate buckling response as compared to the previous works. Furthermore, the critical strains are compared with results obtained from molecular dynamic simulations as well as Sanders shell theory and are found to be in good agreement. Results show that unlike the other beam theories, this model can capture correctly the small-scale effects on buckling strains of short CNTs for the shell-type buckling. Moreover, the value of nonlocal constant is calculated for CNTs using molecular dynamic simulation results. (author)

  2. Water reduction by a p-GaInP2 photoelectrode stabilized by an amorphous TiO2 coating and a molecular cobalt catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Jing; Yan, Yong; Young, James L.; Steirer, K. Xerxes; Neale, Nathan R.; Turner, John A.

    2015-12-21

    Producing hydrogen through solar water splitting requires the coverage of large land areas. Abundant metal-based molecular catalysts offer scalability, but only if they match noble metal activities. We report on a highly active p-GaInP2 photocathode protected through a 35-nm TiO2 layer functionalized by a cobaloxime molecular catalyst (GaInP2-TiO2-cobaloxime). This photoelectrode mediates H2 production with a current density of ~9"0mA"0cm-2 at a potential of 0"0V versus RHE under 1-sun illumination at pH"013. The calculated turnover number for the catalyst during a 20-h period is 139,000, with an average turnover frequency of 1.9"0s-1. Bare GaInP2 shows a rapid current decay, whereas the GaInP2-TiO2-cobaloxime electrode shows

  3. Stability characteristics and structural properties of single- and double-walled boron-nitride nanotubes under physical adsorption of Flavin mononucleotide (FMN) in aqueous environment using molecular dynamics simulations

    Science.gov (United States)

    Ansari, R.; Ajori, S.; Ameri, A.

    2016-03-01

    The non-cytotoxic properties of Boron-nitride nanotubes (BNNTs) and the ability of stable interaction with biomolecules make them so promising for biological applications. In this research, molecular dynamics (MD) simulations are performed to investigate the structural properties and stability characteristics of single- and double-walled BNNTs under physical adsorption of Flavin mononucleotide (FMN) in vacuum and aqueous environments. According to the simulation results, gyration radius increases by rising the weight percentage of FMN. Also, the results demonstrate that critical buckling force of functionalized BNNTs increases in vacuum. Moreover, it is observed that by increasing the weight percentage of FMN, critical force of functionalized BNNTs rises. By contrast, critical strain reduces by functionalization of BNNTs in vacuum. Considering the aqueous environment, it is observed that gyration radius and critical buckling force of functionalized BNNTs increase more considerably than those of functionalized BNNTs in vacuum, whereas the critical strains approximately remain unchanged.

  4. Ideal Stabilization

    CERN Document Server

    Nesterenko, Mikhail

    2009-01-01

    We define and explore the concept of ideal stabilization. The program is ideally stabilizing if its every state is legitimate. Ideal stabilization allows the specification designer to prescribe with arbitrary degree of precision not only the fault-free program behavior but also its recovery operation. Specifications may or may not mention all possible states. We identify approaches to designing ideal stabilization to both kinds of specifications. For the first kind, we state the necessary condition for an ideally stabilizing solution. On the basis of this condition we prove that there is no ideally stabilizing solution to the leader election problem. We illustrate the utility of the concept by providing examples of well-known programs and proving them ideally stabilizing. Specifically, we prove ideal stabilization of the conflict manager, the alternator, the propagation of information with feedback and the alternating bit protocol.

  5. Binding properties of ruthenium(II) complexes [Ru(bpy)2(ppn)](2+) and [Ru(phen)2(ppn)](2+) with triplex RNA: As molecular "light switches" and stabilizers for poly(U)·poly(A)*poly(U) triplex.

    Science.gov (United States)

    Li, Jia; Sun, Yanmei; Zhu, Zhiyuan; Zhao, Hong; Tan, Lifeng

    2016-08-01

    Stable RNA triplexes play key roles in many biological processes, while triplexes are thermodynamically less stable than the corresponding duplexes due to the Hoogsteen base pairing. To understand the factors affecting the stabilization of RNA triplexes by octahedral ruthenium(II) complexes, the binding of [Ru(bpy)2(ppn)](2+) (1, bpy=2,2'-bipyridine, ppn=2,4-diaminopyrimido[5,6-b]dipyrido[2,3-f:2',3'-h]quinoxaline) and [Ru(phen)2(ppn)](2+) (2, phen=1,10-phenanthroline) to poly(U)·poly(A)*poly(U) (· denotes the Watson-Crick base pairing and * denotes the Hoogsteen base pairing) has been investigated. The main results obtained here suggest that complexes 1 and 2 can serve as molecular "light switches" and stabilizers for poly(U)·poly(A)*poly(U), while the effectiveness of complex 2 are more marked, suggesting that the hydrophobicity of ancillary ligands has a significant effect on the two Ru(II) complexes binding to poly(U)·poly(A)*poly(U). This study further advances our knowledge on the binding of RNA triplexes with metal complexes, particularly with octahedral ruthenium polypyridyl complexes. PMID:27287059

  6. Cross-linked low molecular weight glycopeptide-mediated gene delivery: relationship between DNA metabolic stability and the level of transient gene expression in vivo.

    Science.gov (United States)

    Yang, Y; Park, Y; Man, S; Liu, Y; Rice, K G

    2001-12-01

    DNA co-condensates were formed by reacting [125I]DNA with an admixture of a high-mannose glycopeptide (Man9-CWK(18)) and either of two poly(ethylene glycol) peptides (PEG-VS-CWK(18) or PEG-SS-CWK(18)) followed by cross-linking with 6-50 mol equiv of glutaraldehyde. [125I]DNA co-condensates were administered intravenously in mice to determine the influence of peptide DNA formulation parameters on specific targeting to Kupffer cells. Optimal targeting to Kupffer cells required the combined use of 50 mol % Man9-CWK(18) and PEG-CWK(18) to mediate specific recognition by the mannose receptor to Kupffer cells. The cellular uptake of cross-linked Man9-CWK(18)/PEG-CWK(18) DNA co-condensates was receptor mediated since Kupffer cell targeting was inhibited by pre-administration of Man-bovine serum albumin (BSA) but not BSA. An optimized formulation targeted 60% of the dose to the liver, with 80% of the liver-targeted DNA localized to Kupffer cells. Cross-linking with either 6, 15, or 50 mol equiv of glutaraldehyde led to a corresponding decrease in the metabolism rate of DNA in liver as measured by half-live- of 4, 6, and 39 h, respectively. Tail vein dosing of 50 microg of DNA co-condensates cross-linked with 6 mol equiv of glutaraldehyde produced detectable levels of human alpha1-antitrypsin in blood after 12 h, which peaked at day six and persisted for 10 days. The level of human alpha1-antitrypsin was elevated two-fold each day when dosing with DNA co-condensates cross-linked with 15 mol equiv of glutaraldehyde, revealing a correlation between the metabolic stability of the DNA in liver and level of gene expression. In addition to possessing greater metabolic stability, DNA co-condensates cross-linked with 50 mol equiv of glutaraldehyde, but lacking a targeting ligand, avoided rapid liver uptake and possessed a prolonged pharmacokinetic half-life, providing insight into a means to target DNA condensates to peripheral tissues. PMID:11745760

  7. CLIC5 stabilizes membrane-actin filament linkages at the base of hair cell stereocilia in a molecular complex with radixin, taperin, and myosin VI.

    Science.gov (United States)

    Salles, Felipe T; Andrade, Leonardo R; Tanda, Soichi; Grati, M'hamed; Plona, Kathleen L; Gagnon, Leona H; Johnson, Kenneth R; Kachar, Bechara; Berryman, Mark A

    2014-01-01

    Chloride intracellular channel 5 protein (CLIC5) was originally isolated from microvilli in complex with actin binding proteins including ezrin, a member of the Ezrin-Radixin-Moesin (ERM) family of membrane-cytoskeletal linkers. CLIC5 concentrates at the base of hair cell stereocilia and is required for normal hearing and balance in mice, but its functional significance is poorly understood. This study investigated the role of CLIC5 in postnatal development and maintenance of hair bundles. Confocal and scanning electron microscopy of CLIC5-deficient jitterbug (jbg) mice revealed progressive fusion of stereocilia as early as postnatal day 10. Radixin (RDX), protein tyrosine phosphatase receptor Q (PTPRQ), and taperin (TPRN), deafness-associated proteins that also concentrate at the base of stereocilia, were mislocalized in fused stereocilia of jbg mice. TPRQ and RDX were dispersed even prior to stereocilia fusion. Biochemical assays showed interaction of CLIC5 with ERM proteins, TPRN, and possibly myosin VI (MYO6). In addition, CLIC5 and RDX failed to localize normally in fused stereocilia of MYO6 mutant mice. Based on these findings, we propose a model in which these proteins work together as a complex to stabilize linkages between the plasma membrane and subjacent actin cytoskeleton at the base of stereocilia. PMID:24285636

  8. Stability and molecular dynamics of solid lasamide (API of diuretic and antivirial drugs) studied by 1H NMR spectroscopy and DFT methods

    Science.gov (United States)

    Latosińska, J. N.; Latosińska, M.; Medycki, W.

    2009-08-01

    Temperature dependence of the relaxation time T1 (in the ranges: 10-200 K at 24.667 MHz; 105-460 K at 90 MHz) and the second moment of the NMR line for protons M2 (in the range: 130-400 K, 24.667 MHz) in a polycrystalline sample of 2,4-dichloro-5-sulfamoyl-benzoic acid (lasamide) an Active Pharmaceutical Ingredient of both diuretic and antiviral drugs have been measured. The results have revealed two activation processes: the concerted proton transfer in inter-molecular double hydrogen bonds (the low-temperature T1 minimum at about 92 K; the activation energy 5.02 kJ/mol) and the jumps of the -NH 2 group (the high-temperature, 2 Gs 2 reduction of the second moment; the activation energy 48 kJ/mol). The low-temperature flattening of the T1 dependence stretched up to the helium temperatures indicating the incoherent tunnelling in the proton transfer dynamics.

  9. Stability and instability of the isoelectronic UO22+ and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

    International Nuclear Information System (INIS)

    In this work, Pa(V) mono-cations have been studied in liquid water by means of density functional theory (DFT) based molecular dynamic simulations (CPMD) and compared with their U(VI) isoelectronic counterparts to understand the peculiar chemical behavior of Pa(V) in aqueous solution. Four different Pa(V) monocationic isomers appear to be stable in liquid water from our simulations: [PaO2(H2O)5]+(aq), [Pa(OH)4(H2O)2]+(aq), [PaO(OH)2(H2O)4]+(aq), and [Pa(OH)4(H2O)3]+(aq). On the other hand, in the case of U(VI) only the uranyl, [UO2(H2O)5]2+(aq), is stable. The other species containing hydroxyl groups replacing one or two oxo bonds are readily converted to uranyl. The Pa-OH bond is stable, while it is suddenly broken in U-OH. This makes possible the formation of a broad variety of Pa(V) species in water and participates to its unique chemical behavior in aqueous solution. Further, the two actinyl oxo-cations in water are different in the ability of the oxygen atoms to form stable and extended H-bond networks for Pa(V) contrary to U(VI). In particular, prot-actinyl is found to have between 2 and 3 hydrogen bonds per oxygen atom while uranyl has between zero and one. (authors)

  10. The influence of γ-ray irradiation on the thermal stability and molecular weight of Poly(L-Lactic acid) and its nanocomposites

    Science.gov (United States)

    Yıldırım, Yeliz; Oral, Ayhan

    2014-03-01

    The gamma (γ) radiation effects on the thermal properties of Poly(L-Lactic acid) (PLLA), and three PLLA nanocomposites containing 1, 3 and 5% montmorillonite MK10 clay were investigated in different solvents such as tetrahydrofuran, chloroform and 1,4 dioxane. The polymers were irradiated by gamma radiation at low absorbed doses of 1, 5, and 10 kGy. The thermal properties and molecular weight of the unirradiated and irradiated PLLA and its nanocomposites were characterized by Thermogravimetry (TG) and Gel Permeation Chromatography (GPC), respectively. The TG curves showed that the thermal degradation of the unirradiated PLLA and its nanocomposites occurred in only one stage. The activation energies of thermal degradation (E) for irradiated and unirradiated PLLA and its nanocomposites were determined by the Flynn-Wall-Ozawa (FWO) method. The E values of the polymer irradiated with gamma radiation seem to be smaller than those of unirradiated sample due to polymer bond scission. In addition, the calculated G values of the polymer and nanocomposites showed that the polymer structure was less stable when exposed to radiation with increasing % MK10 content.

  11. Molecular dynamic simulation studies on the effect of one residue chain staggering on the structure and stability of heterotrimeric collagen-like peptides with interruption.

    Science.gov (United States)

    Singam, Ettayapuram Ramaprasad Azhagiya; Balamurugan, Kanagasabai; Gopalakrishnan, Ravimohan; Subramanian, Sundar Raman; Subramanian, Venkatesan; Ramasami, Thirumalachari

    2012-11-01

    A systematic molecular dynamics (MD) simulation has been carried out on collagen-like peptides with different combinations of interruptions in the Gly-X(AA) -Y(AA) repeats. Although experimental studies have been carried out to elucidate the structural consequences of homotrimeric collagen-like peptides, this is the first report on the structural effect on the heterotrimeric models with G4G and G1G breaks present simultaneously in the constituent chains with difference in one residue chain staggering. The results reveal that the axial registry of the interrupted region changes significantly from that of conventional triple helical peptide without interruption. Further, results from MD simulations show the formation of a kink in the interrupted region of the triple-helical peptides. The conformational analysis reveals that the interruption in the Gly-X(AA) -Y(AA) pattern in these peptides induces β-strand conformation in triple helical peptides. The conventional hydrogen bonds in the interrupted triad are affected and new nonconventional H-bonds are formed in the triple helical structure, and as a result interrupted region becomes locally fragile. MM-PBSA calculations on the different systems clearly suggest that the binding affinity varies marginally due to one residue staggering. However, it is found from the structural parameters that hydrogen-bonding pattern differs significantly due to the difference in the staggering of chains. PMID:22899360

  12. Cholera toxin B subunit-five-stranded α-helical coiled-coil fusion protein: "five-to-five" molecular chimera displays robust physicochemical stability.

    Science.gov (United States)

    Arakawa, Takeshi; Harakuni, Tetsuya

    2014-09-01

    To create a physicochemically stable cholera toxin (CT) B subunit (CTB), it was fused to the five-stranded α-helical coiled-coil domain of cartilage oligomeric matrix protein (COMP). The chimeric fusion protein (CTB-COMP) was expressed in Pichia pastoris, predominantly as a pentamer, and retained its affinity for the monosialoganglioside GM1, a natural receptor of CT. The fusion protein displayed thermostability, tolerating the boiling temperature of water for 10min, whereas unfused CTB readily dissociated to its monomers and lost its affinity for GM1. The fusion protein also displayed resistance to strong acid at pHs as low as 0.1, and to the protein denaturant sodium dodecyl sulfate at concentrations up to 10%. Intranasal administration of the fusion protein to mice induced anti-B subunit serum IgG, even after the protein was boiled, whereas unfused CTB showed no thermostable mucosal immunogenicity. This study demonstrates that CTB fused to a pentameric α-helical coiled coil has a novel physicochemical phenotype, which may provide important insight into the molecular design of enterotoxin-B-subunit-based vaccines and vaccine delivery molecules. PMID:25045819

  13. Morphological and microstructural stability of N-polar InAlN thin films grown on free-standing GaN substrates by molecular beam epitaxy

    International Nuclear Information System (INIS)

    The sensitivity of the surface morphology and microstructure of N-polar-oriented InAlN to variations in composition, temperature, and layer thickness for thin films grown by plasma-assisted molecular beam epitaxy (PAMBE) has been investigated. Lateral compositional inhomogeneity is present in N-rich InAlN films grown at low temperature, and phase segregation is exacerbated with increasing InN fraction. A smooth, step-flow surface morphology and elimination of compositional inhomogeneity can be achieved at a growth temperature 50 °C above the onset of In evaporation (650 °C). A GaN/AlN/GaN/200-nm InAlN heterostructure had a sheet charge density of 1.7 × 1013 cm−2 and no degradation in mobility (1760 cm2/V s) relative to 15-nm-thick InAlN layers. Demonstration of thick-barrier high-electron-mobility transistors with good direct-current characteristics shows that device quality, thick InAlN layers can be successfully grown by PAMBE

  14. Morphological and microstructural stability of N-polar InAlN thin films grown on free-standing GaN substrates by molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Hardy, Matthew T., E-mail: matthew.hardy.ctr@nrl.navy.mil; Storm, David F.; Downey, Brian P.; Katzer, D. Scott; Meyer, David J. [Electronics Science and Technology Division, Naval Research Laboratory, 4555 Overlook Avenue SW, Washington DC 20375 (United States); McConkie, Thomas O.; Smith, David J. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); Nepal, Neeraj [Sotera Defense Solutions, 2200 Defense Hwy Suite 405, Crofton, Maryland 21114 (United States)

    2016-03-15

    The sensitivity of the surface morphology and microstructure of N-polar-oriented InAlN to variations in composition, temperature, and layer thickness for thin films grown by plasma-assisted molecular beam epitaxy (PAMBE) has been investigated. Lateral compositional inhomogeneity is present in N-rich InAlN films grown at low temperature, and phase segregation is exacerbated with increasing InN fraction. A smooth, step-flow surface morphology and elimination of compositional inhomogeneity can be achieved at a growth temperature 50 °C above the onset of In evaporation (650 °C). A GaN/AlN/GaN/200-nm InAlN heterostructure had a sheet charge density of 1.7 × 10{sup 13 }cm{sup −2} and no degradation in mobility (1760 cm{sup 2}/V s) relative to 15-nm-thick InAlN layers. Demonstration of thick-barrier high-electron-mobility transistors with good direct-current characteristics shows that device quality, thick InAlN layers can be successfully grown by PAMBE.

  15. Conformational stability, spectroscopic and computational studies, hikes' occupied molecular orbital, lowest unoccupied molecular orbital, natural bond orbital analysis and thermodynamic parameters of anticancer drug on nanotube-A review.

    Science.gov (United States)

    Ghasemi, A S; Mashhadban, F; Hoseini-Alfatemi, S M; Sharifi-Rad, J

    2015-01-01

    Today the use of nanotubes (CNTs) is widely spread a versatile vector for drug delivery that can officiate as a platform for transporting a variety of bioactive molecules, such as drugs. In the present study, the interaction between the nanotube and anticancer drugs is investigated. Density functional theory (DFT) calculations were using the Gauss view and the complexes were optimized by B3LYP method using B3LYP/6-31G (d, p) and B3LYP/6-311++G (d, p) basis set in the gas phase and water solution at 298.15K. The calculated hikes' occupied molecular orbital (HOMO) and the lowest unoccupied (LUMO) energies Show that charge transfer occurs within the molecule. Furthermore, the effects of interactions on the natural bond orbital analysis (NBO) have been used to a deeper investigation into the studied compounds. These factors compete against each other to determine the adsorption behavior of the tube computer simulation is seen to be capable to optimize anticancer drug design. This review article mainly concentrates on the different protocols of loading anticancer drugs onto CNTs as well as how to control the anticancer drug release and cancer treatment. PMID:26718433

  16. Preparation, distribution, stability and tumour imaging properties of [62Zn] bleomycin complex in normal and tumour-bearing mice as a molecular pet generator

    International Nuclear Information System (INIS)

    labeling step. The final solution was then passed through a 0.22 m filter and pH adjusted to 5-7 by the addition of sodium acetate (1M) buffer. Pyrogen test was performed using a commercial LAL kit. Stability of [62Zn]BLM complex in final product and human/mice serum in vitro. A sample of [62Zn]BLM (0.5 mCi) was kept at room temperature for 48 hrs while checked by RTLC at various time intervals (2, 4, 8, 12 and 24). A micropipette sample (50 mL) was taken from the shaking mixture and the ratio of free radiozinc to [62Zn]BLM was checked by radio thin layer chromatography (eluent: 10% NH4OAc and methanol 1:1). The patterns for [62Zn]ZnCl2 and [62Zn]BLM were not changed in 24 hrs. Animal studies: Fibrosarcoma cells (about 104) of were injected SC to the dorsal area of Balb C mice weighing 20-25 g. After 14 days the tumour weighed 0.7 g and was not grossly necrotic. The distribution of [62Zn]-ZnCl2 and [62Zn]-BLM among tissues were determined for untreated mice and for mice with fibrosarcoma. A volume (0.1 ml) of final [62Zn]-BLM solution containing 20-40 uCi radioactivity (6 mg bleomycin in 50 mL) was injected into the dorsal tail vein. The total amout of radioactivity injected into each mouse was measured by counting the 1-ml syringe before and after injection in a radiometer with a fixed geometry. The animals were sacrificed by ether asyxphycation at selected times after injection, the tissues weighed and their specific activities determined with a gamma-ray scintillation as percentage of injected dose per gram of tissues (data not shown here) No unlabelled and/or labeled by-products were observed upon RTLC analysis of the final preparations. In contrast to other labeled bleomycins, [62Zn]bleomycin, has a lower half life causing less undesirable irradiation and it also benefits from PET radiopharmacutical advantages. Its rather higher half-life in contrast to other PET radioisotopes and high chemical stability of radiopharmaceutical form makes it a suitable possible PET

  17. Stability of MgO(1 1 1) films grown on 6H-SiC(0 0 0 1) by molecular beam epitaxy for two-step integration of functional oxides

    International Nuclear Information System (INIS)

    Crystalline magnesium oxide (MgO) (1 1 1), 20 A thick, was grown by molecular beam epitaxy (MBE) on hydrogen cleaned hexagonal silicon carbide (6H-SiC). The films were further heated to 740 deg. C and 650 deg. C under different oxygen environments in order to simulate processing conditions for subsequent functional oxide growth. The purpose of this study was to determine the effectiveness and stability of crystalline MgO films and the MgO/6H-SiC interface for subsequent heteroepitaxial deposition of multi-component, functional oxides by MBE or pulsed laser deposition processes. The stability of the MgO films and the MgO/6H-SiC interface was found to be dependent on substrate temperature and the presence of atomic oxygen. The MgO films and the MgO/6H-SiC interface are stable at temperatures up to 740 deg. C at 1.0 x 10-9 Torr for extended periods of time. While at temperatures below 400 deg. C exposure to the presence of active oxygen for extended periods of time has negligible impact, exposure to the presence of active oxygen for more than 5 min at 650 deg. C will degrade the MgO/6H-SiC interface. Concurrent etching and interface breakdown mechanisms are hypothesized to explain the observed effects. Further, barium titanate was deposited by MBE on bare 6H-SiC(0 0 0 1) and MgO(1 1 1)/6H-SiC(0 0 0 1) in order to evaluate the effectiveness of the MgO as a heteroepitaxial template layer for perovskite ferroelectrics

  18. 真空条件下肌酐的葫芦脲包合物的稳定性研究%Investigation on the inclusion stability of creatinine-cucurbits[n](n=5, 6, 7) by molecular simulation

    Institute of Scientific and Technical Information of China (English)

    张燕; 李代禧; 翟振; 刘宝林; 张冬兵; 刘立; 余华星

    2012-01-01

    葫芦脲因其特殊的结构特征,在主客体化学以及药物缓释等方面都具有潜在的价值.本文利用分子动力学模拟和Gaussian 量子化学计算研究了肌酐的葫芦脲[n](n=5,6,7)的包合物在常温下的动态结构稳定性和热力学稳定性.在真空条件下,通过分子动力学模拟包合物在常温时的动态结构和运动轨迹,揭示了包合物的相对稳定性,并根据包合物的氢键及质心运动分析结果可知,肌酐-葫芦脲[7]包合物是稳定包合物.肌酐-葫芦脲[7]经热力学分析的吉布斯自由能变为负值,说明肌酐-葫芦脲[7]包合物的热力学也较稳定,这与分子动力学分析的结果一致.该结果表明,葫芦脲[7]对肌酐具有特异性亲和作用,理论上,可以利用葫芦脲[7]的这种特异性亲和作用清除尿毒症病人血液中过量的肌酐.%Cucurbits have potential values on host-guest chemistry and the release of medicine because of their special structural properties. In current research, molecular dynamics simulation and Gaussian quantum chemical calculation were used to investigate the dynamic structure and thennodynamic stability of cucurbits [n](n=5, 6, 7) with creatinine at room temperature. The simulation results revealed the inclusion's relative stability by analyzing their dynamic structure and trajectories in vacuum. The analysis on H-bond and center of mass trajectories proved creatinine-cucurbit[7] was stable. Thermodynamics properties derived from quantum chemical calculation also explained that creatinme-cucurbit[7] inclusion was thermodynamic stable. These results were consistent with those of molecular dynamics simulation. The experiment suggested that cucurbits[7] could be used to remove excessive creatinine in the uremic patients' blood because of the specific affinity with creatinine.

  19. Against Stabilization

    Directory of Open Access Journals (Sweden)

    Roger Mac Ginty

    2012-11-01

    Full Text Available This is a polemic against the concept and practice of stabilization as practiced by leading states from the global north in peace support interventions. It is not an argument against stability. Instead, it depicts stabilization as an essentially conservative doctrine that runs counter to its stated aims of enhancing local participation and legitimacy. It is an agenda of control that privileges notions of assimilation with international (western standards and mainstreams the military into peace-support operations. As a result, the value of peace is undercut.

  20. Current stabilizer

    International Nuclear Information System (INIS)

    A current stabilizer for supplying magnetic lens of β-monochromator at the electron energy up to 1 MeV is described. Stabilization method with use of reference high-stabilized source of direct voltage with switching-in loading (monochromator coil) to circuit of negative feedback of direct-current amplifier with high gain is chosen for stabilization of direct current. The range of current regulation is 0.5 A at available power up to 15 W. Current instability during 10 hour continuous work does not exceed 10-4% that makes it possible to provide instability of electron energy at the monochromator exit using 90Sr+90Y β-nucleide of not more than 10 -4% and number of electrons 2.5x10-4% respectively

  1. MOLECULAR REPLICATOR DYNAMICS

    OpenAIRE

    BÄRBEL M. R. STADLER; Stadler, Peter F

    2003-01-01

    Template-dependent replication at the molecular level is the basis of reproduction in nature. A detailed understanding of the peculiarities of the chemical reaction kinetics associated with replication processes is therefore an indispensible prerequisite for any understanding of evolution at the molecular level. Networks of interacting self-replicating species can give rise to a wealth of different dynamical phenomena, from competitive exclusion to permanent coexistence, from global stability...

  2. Structure of molecular aggregates and its effect on the stability of heavy oil%重质油中的分子聚集结构及其对重质油稳定性的影响

    Institute of Scientific and Technical Information of China (English)

    张胜飞; 徐俊波; 温浩

    2011-01-01

    The aggregation phenomenon of fraction molecules is one of the most evident features of heavy oil, which influences seriously the viscosity and stability of heavy oil. A dissipative particle dynamics (DPD) method modified by Zhang et al. Is applied in this work to study the structure of molecular aggregates in heavy oil and its effect on the stability of heavy oil. The heavy oil is represented as the mixture of the coarse-grained DPD model molecules of asphaltene, resin, aromatic, saturate and light fraction, in accordance with molecular structures of the fractions in heavy oil. The DPD simulations show that the coarse-grained DPD models and DPD parameters used in this work can predict well the structure of molecular aggregates in heavy oil. The heavy oil exhibits as a polydispersed colloid system. The ordered structure of aggregates depends greatly on the molecular structure of asphaltenes. Deflocculation of the resins is observed in the simulations, which can reduce the phase splits and coagulation of heavy oil. The fractions of aromatic, saturate and light fraction in heavy oil perform as the continuous phase in colloid system. The prediction of stability of heavy oil presented in this work is consisted with the Shell's SARA cross plot. For the certain value of asphaltene-aromatic mass ratio mAspb/Marom, the heavy oil will be stable as the asphaltene-resin mass ratio maspb/mResun is low. A critical value of asphaltene-resin mass ratio exists. The coagulation of heavy oil will occur when the higher asphaltene-resin mass ratio is approached. The extension of the stable region of heavy oil will be observed when the asphaltene-aromatic mass ratio mAspb/mArom reduced.%重质油组分分子的聚集是重质油最显著的特征之一,重质油的高粘特性和相态稳定性均与此聚集行为有紧密的联系.为克服实验研究获得重质油微观聚集结构的困难,本文采用Zhang等人针对重质油体系改进的耗散粒子动力学(DPD)方法,研

  3. PARALLEL STABILIZATION

    Institute of Scientific and Technical Information of China (English)

    J.L.LIONS

    1999-01-01

    A new algorithm for the stabilization of (possibly turbulent, chaotic) distributed systems, governed by linear or non linear systems of equations is presented. The SPA (Stabilization Parallel Algorithm) is based on a systematic parallel decomposition of the problem (related to arbitrarily overlapping decomposition of domains) and on a penalty argument. SPA is presented here for the case of linear parabolic equations: with distrjbuted or boundary control. It extends to practically all linear and non linear evolution equations, as it will be presented in several other publications.

  4. Stability of Organic Nanowires

    DEFF Research Database (Denmark)

    Balzer, F.; Schiek, M.; Wallmann, I.;

    2011-01-01

    The morphological stability of organic nanowires over time and under thermal load is of major importance for their use in any device. In this study the growth and stability of organic nanowires from a naphthyl end-capped thiophene grown by organic molecular beam deposition is investigated via...... atomic force microscopy (AFM). Aging experiments under ambient conditions already show substantial morphological changes. Nanoscopic organic clusters, which initially coexist with the nanowires, vanish within hours. Thermal annealing of nanowire samples leads to even more pronounced morphology changes......, such as a strong decrease in nanowire number density, a strong increase in nanowire height, and the formation of new types of crystallites. This happens even before sublimation of organic material starts. These experiments also shine new light on the formation process of the nanowires....

  5. Macroeconomic stability

    DEFF Research Database (Denmark)

    Jespersen, Jesper

    2004-01-01

    It is demonstrated that full employment and sustainable development not necessarily are conflicting goals. On the other hand macroeconomic stability cannot be obtained without a deliberate labour sharing policy and a shift in the composition of private consumption away from traditional material...

  6. Molecular physics

    CERN Document Server

    Williams, Dudley

    2013-01-01

    Methods of Experimental Physics, Volume 3: Molecular Physics focuses on molecular theory, spectroscopy, resonance, molecular beams, and electric and thermodynamic properties. The manuscript first considers the origins of molecular theory, molecular physics, and molecular spectroscopy, as well as microwave spectroscopy, electronic spectra, and Raman effect. The text then ponders on diffraction methods of molecular structure determination and resonance studies. Topics include techniques of electron, neutron, and x-ray diffraction and nuclear magnetic, nuclear quadropole, and electron spin reson

  7. Frequency stability

    Czech Academy of Sciences Publication Activity Database

    Kroupa, Věnceslav František

    Bratislava: Department of Radio and Electronics, FEI STU, 2006 - (Píš, P.; Krajčušková, Z.), I.1-I.9 ISBN 80-227-2388-6. [ Radio elektronika 2006. Conference proceedings. Bratislava (SK), 25.04.2006-26.04.2006] R&D Projects: GA ČR(CZ) GA102/05/0852 Institutional research plan: CEZ:AV0Z20670512 Keywords : noise * frequency stability * frequency control Subject RIV: JW - Navigation, Links, Detection ; Counter-Measures

  8. Stability of surface nanobubbles

    Science.gov (United States)

    Maheshwari, Shantanu; van der Hoef, Martin; Zhang, Xuehua; Lohse, Detlef

    2015-11-01

    We have studied the stability and dissolution of surface nanobubbles on the chemical heterogenous surface by performing Molecular Dynamics (MD) simulations of binary mixture consists of Lennard-Jones (LJ) particles. Recently our group has derived the exact expression for equilibrium contact angle of surface nanobubbles as a function of oversaturation of the gas concentration in bulk liquid and the lateral length of bubble. It has been showed that the contact line pinning and the oversaturation of gas concentration in bulk liquid is crucial in the stability of surface nanobubbles. Our simulations showed that how pinning of the three-phase contact line on the chemical heterogenous surface lead to the stability of the nanobubble. We have calculated the equilibrium contact angle by varying the gas concentration in bulk liquid and the lateral length of the bubble. Our results showed that the equilibrium contact angle follows the expression derived analytically by our group. We have also studied the bubble dissolution dynamics and showed the ''stick-jump'' mechanism which was also observed experimentally in case of dissolution of nanodrops.

  9. mutL Gene:a Spontaneous Molecular Switch to Regulate Bacterial Genetic Stability%mutL基因:自发调节细菌遗传稳定性的分子开关

    Institute of Scientific and Technical Information of China (English)

    陈芳; 刘树林

    2008-01-01

    MutL is one of the core proteins involved in mismatch repair(MMR).It is a weak AT-Pase and binds nonspecifically to DNA.It has been deemed a"matchmaker"as it interacts with.and in some cases stimulates,the activity of a large number of proteins,such as MutS,MutH,UwD and B clamp.Defects in mutL gene result in significantly increased rates of spontaneous mutation and horncologous recombi_nation in bacteria.Recently,we have identified a deletion of one of three tandem 6 bp repeats within mutL(6 bp AmutL)in Salmonella typhimurium LT7.This defect is associated with genome diversification of LT7 and contributed greatly to genetic instability.As the conversion between mutL and 6 bp △mutL could take place spontaneously,we propose that the mutL gene may play a role as a molecular switch to regulate the function of MMR and,especially,the genetic stability of bacteria in adaptation to changing environments.%MutL是错配修复(mismatch repair,MMR)系统的关键组分之一,它具有较弱的AT-Pase活性并能非特异性结合DNA.由于MutL与其他MMR蛋白如MutS、MutH、UvrD及B clamp等之间存在广泛的相互作用,并能在一定程度上刺激它们活性.因此,MutL被广泛认为是MMR过程中关键的分子媒娘.mutL基因缺陷的菌株具有显著增高的自发突变率和同源重组频率.最近,我们在鼠伤寒沙门菌m高变异株的mutL基因中发现一个6碱基串联重复序列的缺失,这种缺陷型mutL(6h·p△mutL)基因可大大促进细菌基因结构的多样化和遗传的不稳定性,并能与mutL自发相互转化.因此,我们认为,mutL可通过这种转化适时而精确地调控MMR系统功能,从而在细菌进化过程充当自发调控遗传稳定性的分子开关.

  10. DNA-triplex stabilizing properties of 8-aminoguanine

    OpenAIRE

    Soliva, Robert; Güimil García, Ramón; Blas, J. Ramón; Eritja Casadellà, Ramón; Asensio, Juan Luis; González, Carlos; Luque, F. Javier; Orozco, Modesto

    2000-01-01

    A DNA-triplex stabilizing purine (8-aminoguanine) is designed based on molecular modeling and synthesized. The substitution of guanine by 8-aminoguanine largely stabilizes the triplex both at neutral and acidic pH, as suggested by molecular dynamics and thermodynamic integration calculations, and demonstrated by melting experiments. NMR experiments confirm the triplex-stabilizing properties of 8-aminoguanine and demonstrate that few changes are found in the structure of the triplex due to the...

  11. Stability and demulsification of emulsions stabilized by asphaltenes or resins.

    Science.gov (United States)

    Xia, Lixin; Lu, Shiwei; Cao, Guoying

    2004-03-15

    Experimental data are presented to show the influence of asphaltenes and resins on the stability and demulsification of emulsions. It was found that emulsion stability was related to the concentrations of the asphaltene and resin in the crude oil, and the state of dispersion of the asphaltenes and resins (molecular vs colloidal) was critical to the strength or rigidity of interfacial films and hence to the stability of the emulsions. Based on this research, a possible emulsion minimization approach in refineries, which can be implemented utilizing microwave radiation, is also suggested. Comparing with conventional heating, microwave radiation can enhance the demulsification rate by an order of magnitude. The demulsification efficiency reaches 100% in a very short time under microwave radiation. PMID:14972628

  12. Stability studies of double-base propellants with centralite and malonanilide stabilizers using MO calculations in comparison to thermal studies

    International Nuclear Information System (INIS)

    Propellants containing nitrate esters need stabilizers to avoid early decomposition or even explosion during storage. Newly prepared malonanilides M1-M5 were tested in stabilizing double-base propellants (DBPs). Their stabilization was compared with the effect of classical stabilizer N,N'-diethyldiphenyl urea (C1) using both practical thermal stability tests (qualitative and quantitative tests) and theoretical molecular orbital calculations. This research shows that the new stabilizers (malonanilides) have good stabilizing effects. Some of malonanilides e.g. (M5) and (M2) have higher stability effects. Different mechanisms were suggested to explain the role of different stabilizers. Molecular orbital calculations using the semi-empirical program AM1 are performed on the new and classical stabilizers. Correlation was made between the volume (ml) of NOx, weight loss (wt%), other thermal analyses data, calculated thermodynamic parameters like activation energy (Ea, kJ mol-1) of the decomposed propellant samples containing different stabilizers and some of their calculated properties such as HOMO, LUMO energies, the charge distribution and the π-bond order. The stabilization effect decreases with the increase in HOMO energy. The correlation between the net charge and parameters measured for the stabilization effect shows good accordance. Comparison of the results obtained show that the high electron charge on N atom of the stabilizers and on its benzene ring is the most important factor, but not the only factor governing the stabilization effect of the stabilizers.

  13. Magnetismo Molecular (Molecular Magentism)

    Energy Technology Data Exchange (ETDEWEB)

    Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

    2010-07-01

    The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

  14. Incore stabilizer

    International Nuclear Information System (INIS)

    The present invention provides an incore stabilizer for preventing collision of neutron guide tubes with each other or with other equipments in a BWR-type reactor even if oscillations in one identical phase such as earthquakes are exerted. Namely, a first connection member connected to a reactor core shroud is inserted between a tuning fork-like branched second connecting members connected to a neutron instrumentation guide tube. A pin is pierced to the second connecting member from above through a pin hole, to connect both of the connection members by a nut disposed below. In this case, double eccentric sleeves are fitted to the first connection member and it is inserted to the second connection members, and they are connected by using pins and nuts. With such a constitution, even if the pin hole of the second connection member is eccentrically deviated, the eccentricity can easily be absorbed by rotating the double eccentric sleeves. As a result, pins can be attached easily. In addition, abrasion resistance of the inner surface of the pin hole is enhanced by using a material of high abrasion resistance for the eccentric sleeves. (I.S.)

  15. Molecular Electronics

    OpenAIRE

    Heath, James R.

    2009-01-01

    Molecular electronics describes the field in which molecules are utilized as the active (switching, sensing, etc.) or passive (current rectifiers, surface passivants) elements in electronic devices. This review focuses on experimental aspects of molecular electronics that researchers have elucidated over the past decade or so and that relate to the fabrication of molecular electronic devices in which the molecular components are readily distinguished within the electronic properties of the de...

  16. Synthesis and stability test of radiogadolinium(III)-DOTA-PAMAM G3.0-trastuzumab as SPECT-MRI molecular imaging agent for diagnosis of HER-2 positive breast cancer

    OpenAIRE

    Hardiani Rahmania; Abdul Mutalib; Martalena Ramli; Jutti Levita

    2015-01-01

    Nonivasive diagnosis of cancer can be provided by molecular imaging using hybrid modality to obtain better sensitivity, specificity and depiction localization of the disease. In this study, we developed a new molecular imaging agent, radiogadolinium(III)-DOTA-PAMAM G3.0-trastuzumab in the form of 147Gd-DOTA-PAMAM G3.0-trastuzumab, that can be both target-specific radiopharmaceutical in SPECT as well as targeted contrast agent in MRI for the purpose of diagnosis of HER-2 positive breast cancer...

  17. Erwin Schroedinger, Francis Crick and epigenetic stability

    CERN Document Server

    Ogryzko, Vasily

    2007-01-01

    Schroedinger's book 'What is Life?' is widely credited for having played a crucial role in development of molecular and cellular biology. My essay revisits the issues raised by this book from the modern perspective of epigenetics and systems biology. I contrast two classes of potential mechanisms of epigenetic stability: 'epigenetic templating' and 'systems biology' approaches, and consider them from the point of view expressed by Schroedinger. I also discuss how quantum entanglement, a nonclassical feature of quantum mechanics, can help to address the 'problem of small numbers' that lead Schroedinger to promote the idea of molecular code-script for explanation of stability of biological order.

  18. Molecular Gastronomy

    OpenAIRE

    Burke, Roisin; This, Herve; Kelly, Alan

    2016-01-01

    Molecular gastronomy may be defined as the scientific discipline that explores the phenomena occurring during culinary transformations. In contrast with traditional approaches of food science and technology, which considered mostly the chemistry, physics, or biology of food ingredients and industrial transformations, the focus is on phenomena occurring during the preparation of dishes. Applications building on the principles of molecular gastronomy, such as ‘Molecular Cooking’ and ‘Note-by-No...

  19. Molecular beams

    International Nuclear Information System (INIS)

    This book is a timeless and rather complete theoretical and experimental treatment of electric and magnetic resonance molecular-beam experiments for studying the radio frequency spectra of atoms and molecules. The theory of interactions of the nucleus with atomic and molecular fields is extensively presented. Measurements of atomic and nuclear magnetic moments, electric multipole moments, and atomic fine and hyperfine structure are detailed. Useful but somewhat outdated chapters on gas kinetics, molecular beam design, and experimental techniques are also included

  20. Molecular Spintronics

    OpenAIRE

    Shiraishi, Masashi; Ikoma, Tadaaki

    2011-01-01

    Molecular spintronics is recognized to as an attractive new research direction in a field of spintronics, following to metallic spintronics and inorganic semiconductor spintronics, and attracts many people in recent decades. The purpose of this manuscript is to describe the history of molecular spintronics by introducing important achievements and to show the current status of this field. In addition, the authors briefly introduce several theories for implementing studies in molecular spintro...

  1. Molecular Magnetocapacitance

    OpenAIRE

    Wu, Yu-ning; Zhang, Xiao-Guang; Cheng, Hai-Ping

    2012-01-01

    Capacitance of a nanoscale system is usually thought of having two contributions, a classical electrostatic contribution and a quantum contribution dependent on the density of states and/or molecular orbitals close to the Fermi energy. In this letter we demonstrate that in molecular nano-magnets and other magnetic nanoscale systems, the quantum part of the capacitance becomes spin-dependent, and is tunable by an external magnetic field. This molecular magnetocapacitance can be realized using ...

  2. Molecular pharmacognosy

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    This article analyzes the background and significance of molecular pharmacognosy,including the molecular identification of medicinal raw materials,phylogenetic evolution of medicinal plants and animals,evaluation and preservation of germplasm resources for medicinal plants and animals,etiology of endangerment and protection of endangered medicinal plants and animals,biosynthesis and bioregulation of active components in medicinal plants,and characteristics and the molecular bases of top-geoherbs.

  3. Complementary analysis techniques applied on optimizing suspensions of yttria stabilized zirconia

    DEFF Research Database (Denmark)

    Della Negra, Michela; Foghmoes, Søren Preben Vagn; Klemensø, Trine

    2016-01-01

    Three different polymers with different functional groups and similar molecular weight were tested as dispersing agents for suspensions of yttria stabilized zirconia in ethanol: polyvinyl pyrrolidone, polyethylene imine, polyvinyl butyral/acetal. The stability of the system was assessed considering...

  4. Novel 5-Substituted 2-(Aylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl)benzenesulfonamides: Synthesis, Molecular Structure, Anticancer Activity, Apoptosis-Inducing Activity and Metabolic Stability.

    Science.gov (United States)

    Żołnowska, Beata; Sławiński, Jarosław; Pogorzelska, Aneta; Szafrański, Krzysztof; Kawiak, Anna; Stasiłojć, Grzegorz; Belka, Mariusz; Ulenberg, Szymon; Bączek, Tomasz; Chojnacki, Jarosław

    2016-01-01

    A series of novel 5-substituted 2-(arylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl) benzenesulfonamide derivatives 27-60 have been synthesized by the reaction of aminoguanidines with an appropriate phenylglyoxal hydrate in glacial acetic acid. A majority of the compounds showed cytotoxic activity toward the human cancer cell lines HCT-116, HeLa and MCF-7, with IC50 values below 100 μM. It was found that for the analogues 36-38 the naphthyl moiety contributed significantly to the anticancer activity. Cytometric analysis of translocation of phosphatidylserine as well as mitochondrial membrane potential and cell cycle revealed that the most active compounds 37 (HCT-116 and HeLa) and 46 (MCF-7) inhibited the proliferation of cells by increasing the number of apoptotic cells. Apoptotic-like, dose dependent changes in morphology of cell lines were also noticed after treatment with 37 and 46. Moreover, triazines 37 and 46 induced caspase activity in the HCT-116, HeLa and MCF-7 cell lines. Selected compounds were tested for metabolic stability in the presence of pooled human liver microsomes and NADPH, both R² and Ar = 4-CF₃-C₆H₄ moiety in 2-(R²-methylthio)-N-(5-aryl-1,2,4-triazin-3-yl)benzenesulfonamides simultaneously increased metabolic stability. The results pointed to 37 as a hit compound with a good cytotoxicity against HCT-116 (IC50 = 36 μM), HeLa (IC50 = 34 μM) cell lines, apoptosis-inducing activity and moderate metabolic stability. PMID:27338337

  5. Trapped particle stability for the kinetic stabilizer

    Science.gov (United States)

    Berk, H. L.; Pratt, J.

    2011-08-01

    A kinetically stabilized axially symmetric tandem mirror (KSTM) uses the momentum flux of low-energy, unconfined particles that sample only the outer end-regions of the mirror plugs, where large favourable field-line curvature exists. The window of operation is determined for achieving magnetohydrodynamic (MHD) stability with tolerable energy drain from the kinetic stabilizer. Then MHD stable systems are analysed for stability of the trapped particle mode. This mode is characterized by the detachment of the central-cell plasma from the kinetic-stabilizer region without inducing field-line bending. Stability of the trapped particle mode is sensitive to the electron connection between the stabilizer and the end plug. It is found that the stability condition for the trapped particle mode is more constraining than the stability condition for the MHD mode, and it is challenging to satisfy the required power constraint. Furthermore, a severe power drain may arise from the necessary connection of low-energy electrons in the kinetic stabilizer to the central region.

  6. Plutonium inventories for stabilization and stabilized materials

    Energy Technology Data Exchange (ETDEWEB)

    Williams, A.K.

    1996-05-01

    The objective of the breakout session was to identify characteristics of materials containing plutonium, the need to stabilize these materials for storage, and plans to accomplish the stabilization activities. All current stabilization activities are driven by the Defense Nuclear Facilities Safety Board Recommendation 94-1 (May 26, 1994) and by the recently completed Plutonium ES&H Vulnerability Assessment (DOE-EH-0415). The Implementation Plan for accomplishing stabilization of plutonium-bearing residues in response to the Recommendation and the Assessment was published by DOE on February 28, 1995. This Implementation Plan (IP) commits to stabilizing problem materials within 3 years, and stabilizing all other materials within 8 years. The IP identifies approximately 20 metric tons of plutonium requiring stabilization and/or repackaging. A further breakdown shows this material to consist of 8.5 metric tons of plutonium metal and alloys, 5.5 metric tons of plutonium as oxide, and 6 metric tons of plutonium as residues. Stabilization of the metal and oxide categories containing greater than 50 weight percent plutonium is covered by DOE Standard {open_quotes}Criteria for Safe Storage of Plutonium Metals and Oxides{close_quotes} December, 1994 (DOE-STD-3013-94). This standard establishes criteria for safe storage of stabilized plutonium metals and oxides for up to 50 years. Each of the DOE sites and contractors with large plutonium inventories has either started or is preparing to start stabilization activities to meet these criteria.

  7. Trapped particle stability for the kinetic stabilizer

    International Nuclear Information System (INIS)

    A kinetically stabilized axially symmetric tandem mirror (KSTM) uses the momentum flux of low-energy, unconfined particles that sample only the outer end-regions of the mirror plugs, where large favourable field-line curvature exists. The window of operation is determined for achieving magnetohydrodynamic (MHD) stability with tolerable energy drain from the kinetic stabilizer. Then MHD stable systems are analysed for stability of the trapped particle mode. This mode is characterized by the detachment of the central-cell plasma from the kinetic-stabilizer region without inducing field-line bending. Stability of the trapped particle mode is sensitive to the electron connection between the stabilizer and the end plug. It is found that the stability condition for the trapped particle mode is more constraining than the stability condition for the MHD mode, and it is challenging to satisfy the required power constraint. Furthermore, a severe power drain may arise from the necessary connection of low-energy electrons in the kinetic stabilizer to the central region.

  8. Molecular Diagnostics

    OpenAIRE

    Choe, Hyonmin; Deirmengian, Carl A; Hickok, Noreen J.; Morrison, Tiffany N.; Tuan, Rocky S.

    2015-01-01

    Orthopaedic infections are complex conditions that require immediate diagnosis and accurate identification of the causative organisms to facilitate appropriate management. Conventional methodologies for diagnosis of these infections sometimes lack accuracy or sufficient rapidity. Current molecular diagnostics are an emerging area of bench-to-bedside research in orthopaedic infections. Examples of promising molecular diagnostics include measurement of a specific biomarker in the synovial fluid...

  9. Similar integration but different stability of Alus and LINEs in the human genome

    Czech Academy of Sciences Publication Activity Database

    Pavlíček, Adam

    Guanacaste, 2001, s. -. [Symposium of International Society of Molecular Evolution. Guanacaste (CK), 08.01.2001-12.01.2001] Institutional research plan: CEZ:AV0Z5052915 Keywords : retrotransposon * insertion * stability Subject RIV: EB - Genetics ; Molecular Biology

  10. Stabilizing the surface morphology of Si1–x–yGexCy/Si heterostructures grown by molecular beam epitaxy through the use of a silicon-carbide source

    OpenAIRE

    Croke, E. T.; Vajo, J. J.; Hunter, A. T.; Ahn, C. C.; Chandrasekhar, D.; Laursen, T; David J. Smith; Mayer, J. W.

    1998-01-01

    Si1–x–yGexCy/Si superlattices were grown by solid-source molecular beam epitaxy using silicon carbide as a source of C. Samples consisting of alternating layers of nominally 25 nm Si1–x–yGexCy and 35 nm Si for 10 periods were characterized by high-resolution x-ray diffraction, transmission electron microscopy (TEM), and Rutherford backscattering spectrometry to determine strain, thickness, and composition. C resonance backscattering and secondary ion mass spectrometries were used to measure t...

  11. Polymeric stabilization of colloidal asphaltenes

    Science.gov (United States)

    Hashmi, Sara; Firoozabadi, Abbas

    2010-03-01

    Asphaltenes, the heaviest component of crude oil, cause many problems in petroleum extraction and recovery. Operationally defined as insoluble in long chain alkanes but soluble in toluene, asphaltenes have been described by bulk thermodynamic models such as the Flory-Huggins theory. However, bulk models work well only for asphaltenes in good solvents. Characterization of asphaltenes in poor solvents remains elusive: molecular scale asphaltenes readily aggregate to the colloidal scale and become highly unstable in solution. We investigate the ability of polymers to stabilize colloidal asphaltene suspensions in heptane. In the absence of added polymer, sedimentation measurements reveal dynamics reminiscent of collapsing gels. Adding polymers to colloidal asphaltene suspensions can delay the characteristic sedimentation time by orders of magnitude. Light scattering results suggest that the mechanism of stabilization may be related to a decrease in both particle size and polydispersity as a function of added polymer.

  12. Financial stability concept

    OpenAIRE

    Nikolay Beketov

    2007-01-01

    This article deals with a relatively new concept of the economics, i.e. financial stability. The essence of the financial stability concept, academic and practical definitions of financial stability, relationships between financial stability and other notions of the theory of finance (financial crisis, financial fragility, financial soundness, etc.) are considered. The author argues convincingly that there is a need for promoting scientific debate about financial stability problems in the Rep...

  13. Trapped Particle Stability for the Kinetic Stabilizer

    CERN Document Server

    Berk, H L

    2011-01-01

    A kinetically stabilized axially symmetric tandem mirror (KSTM) uses the momentum flux of low-energy, unconfined particles that sample only the outer end-regions of the mirror plugs, where large favorable field-line curvature exists. The window of operation is determined for achieving MHD stability with tolerable energy drain from the kinetic stabilizer. Then MHD stable systems are analyzed for stability of the trapped particle mode. This mode is characterized by the detachment of the central-cell plasma from the kinetic stabilizer region without inducing field-line bending. Stability of the trapped particle mode is sensitive to the electron connection between the stabilizer and the end plug. It is found that the stability condition for the trapped particle mode is more constraining than the stability condition for the MHD mode, and it is challenging to satisfy the required power constraint. Furthermore a severe power drain may arise from the necessary connection of low-energy electrons in the kinetic stabili...

  14. Stability and instability in quantum mechanics

    International Nuclear Information System (INIS)

    This work is an attempt to describe the problem of stability and instabilities of quantum systems and involving very delicate experiments in molecular physics and solid state physics. A kind of transition to chaos occurs and few theoretical models have been proposed to investigate such a transition but it is better to use the term instabilities waiting for calling such an effect quantum chaos

  15. Nuclear molecular states

    International Nuclear Information System (INIS)

    The effects of polarization on the stability of α-cluster structures in 8Be and 12C nuclei are studied in the intrinsic states. The extent of the polarization of α-clusters is investigated by employing a molecular-orbital model. Two α-cluster structure of 8Be is shown to be extremely stable, and a triangular configuration of three α-clusters is also shown to be stable, but the polarizations of α-clusters are found rather large. Gruemmer--Faessler's method is discussed and their results are shown to be trivial

  16. Theoretical investigation of structure and stability of complexes with molecular hydrogen of Cu+·(H2)n (n=1-4) and L·Cu+·H2 (L=CO,N2,H2O,NH3,CN- and BH4-) type

    International Nuclear Information System (INIS)

    Nonempirical MO LCAO SCF method was used to calculate structures and stability of Cu+ ion complexes with molecular hydrogen of Cu+·(H2)n and L·Cu+·H2 (L+CO,N2,H2O,NH3,CN- and BH4-) type. It was found that energies of successive addition of H2 molecules decreased monotonously from ∼54 to ∼13 kJ with n growth from 1 to 4. Energy of Cu+-H2 bond decreases if additional ligands L enter the coordination sphere of Cu+. This weakening is more pronounced for L=CO,N2 and BH4- (by ∼6-8 kJ), as compared with H2O,NH3 and CN-. Qualitative model for explaining slight effects of mutual effect of L and H2 is suggested. It is shown that π-acceptor properties of L ligands are the most important ones

  17. Thermal stability of the aromatic fraction of Safaniya crude oil (Middle East): experimental study, kinetic scheme by molecular classes and geochemical implications; Stabilite thermique de la fraction aromatique de l'huile brute safaniya (Moyen-Orient): etude experimentale, schema cinetique par classes moleculaires et implications geochimiques

    Energy Technology Data Exchange (ETDEWEB)

    Al Darouich, T.

    2005-07-15

    The thermal evolution of reservoir oils is controlled by the kinetics of cracking reactions. The present work is concerned with the study of the thermal stability of the light aromatic components (C{sub 6}-C{sub 14}) of crude oils under geological conditions. The aim is to predict this stability through a mode l derived from laboratory pyrolyses. The light cut < 250 deg. C of Safaniya crude oil, corresponding to the C{sub 15} components, was obtained by fractionated distillation; pure aromatic fraction was then separated by liquid chromatography. Detailed molecular characterisation of the aromatic fraction was acquired using HPLC, GC and GC/MS. Then, quantified individual aromatic compounds were lumped into six molecular classes: BTXN, methyl-aromatics, alkyl-aromatics, naphthenic-aromatics, indene and sulphur - containing aromatics. Pyrolyses of the aromatic fraction were performed in gold tubes at 100 bars and different temperature/time conditions in a wide range (1 to 93%) of global conversion. Pyrolysis effluents were analysed and lumped into classes. The pyrolysis data were used to elaborate a semi - empirical kinetic scheme of 13 stoichiometric reactions for the primary and secondary cracking of the unstable classes. The scheme kinetic parameters were first estimated, and then numerically optimised, with the constraints of mass balance and hydrogen conservation. A set of pyrolysis experiments was performed at 375 deg.C under high pressures: 400, 800 and 1200 bars. Increasing slowing down in conversion rate with increasing pressure was thus observed compared to experiments at 100 bars. A slight selective effect of pressure on the different aromatic classes of the charge and on the product distribution was evidenced. The extrapolation of the kinetic model to the conditions of Elgin Field (North Sea) showed that pressure effect should shift the thermal cracking of light aromatics to higher temperatures by almost 8 deg. C. (author)

  18. Molecular geometry

    CERN Document Server

    Rodger, Alison

    1995-01-01

    Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and trans

  19. Estimation of Stability Constants of Complex Compounds

    Directory of Open Access Journals (Sweden)

    Raos, N.

    Full Text Available The stability constant of a complex generally depends on the electronic, stereochemical and steric factors, as well as on the chelate effect and interaction of the complex, metal and ligand with water. In the first part of the paper we discuss the Irving-Williams order of stability of bivalent transition metal ion complexes from Mn2+ to Zn2+, along with the HSAB model (hard and soft acids and bases of stability. The second part describes three kinds of models for the estimation of the stability constants of complex compounds. First are those based on molecular mechanics, which were used mainly for the estimation of the enantioselectivity effect, i. e. Gibbs energy differences between MLL and MDL isomers. The second kind of models are mechanistic, that rest on the presumption of linear dependence of measured stability constants of the complexes with the same ligand (stability constants of mono- and bis-complexes, protonation constants, etc.. The third kind of models are heuristic (QSPR, which encompass molecular descriptors calculated by the method of overlapping spheres (OS, as well as topological indices. Among the variety of topological indices, connectivity indices proved best. They were calculated for the ligand and various representations of the coordination compound structure.

  20. Deactivation efficiency of stabilized bactericidal emulsions.

    Science.gov (United States)

    Vyhnalkova, Renata; Eisenberg, Adi; van de Ven, Theo G M

    2011-09-20

    Biocide emulsions stabilized with various stabilizing agents were prepared and characterized, and their efficiency in bacteria deactivation was evaluated. A number of stabilizing agents were tested for their stabilizing effect on emulsions of thiocyanomethylthiobenzothiazole (TCMTB) biocide. Two agents, the most successful in stabilizing the biocide, were chosen for further studies: high molecular weight polyethyleneimine (PEI) and an amphiphilic block copolymer of poly(caprolactone)-b-poly(acrylic acid) (PCL(33)-b-PAA(33)). The emulsion droplet sizes varied between 325 and 500 nm. Deactivation of bacteria was studied by exposing E. coli ATCC 11229 bacteria dispersions to emulsions stabilized by positively charged PEI or negatively charged PCL-b-PAA micelles and by measuring their absorbance; E. coli do not grow with time in the presence of biocide emulsions. PEI molecules alone act as biocide and deactivate the bacteria. PCL-b-PAA micelles as stabilizing agent do not affect the growth of the E. coli ; bacteria are deactivated by TCMTB released from the emulsion droplets. The kinetics of emulsion dissolution studies revealed for both stabilizing agents a decrease in droplet size with time while the emulsions were subjected to dialysis. The biocide was released from the emulsions within ∼250 min; the droplet shells consist mostly of PEI or PCL-b-PAA insoluble complexes with the biocide, which do not dissolve during dialysis. SEM images confirm the presence of residual crumbled shells with holes after 24 h of dialysis. PMID:21823610

  1. Direct correlation of sas to complex parameters stability

    International Nuclear Information System (INIS)

    The use of theoretical or computation methods for studying molecular stability is increasing correspond to the current development of the computer. Recently, the complex stability has been explained indirectly by SAS and proved by ligand exchange reaction. In this paper, direct correlation of SAS to complex stability, using stability constant and Gibbs free energy parameters were studied. Correlation of SAS to stability constants of Gd complexes that widely used as MRI contras agents in medical diagnostic, linearly has given the best correlation value 0,996. Correlation of SAS to Gibbs free energy of MX3 complexes. The result obtained or capable to support and complete the use of SAS in prediction complex stability of well as in designing new radiofarmaceutical with better stability. Key words : solid angel factor sum, stability

  2. Studies on the thermolysis of ether-stabilized Lu(CH2SiMe3)3. Molecular structure of Lu(CH2SiMe3)3(THF)(diglyme)

    International Nuclear Information System (INIS)

    Lu(CH2SiMe3)3(THF)2 (2) decomposes slowly at room temperature with formation of Me4Si. In order to understand the mechanism of this elimination process, Lu(CH2SiMe3)3([D8]-THF)2 (1), Lu(CH2SiMe3)3(THF)(DME) (3), and Lu(CH2SiMe3)3(THF)(diglyme) (4) were prepared. The results of 1H NMR spectroscopic studies of the decomposition in solution exclude an α- as well as a β-H elimination mechanism and point towards a γ-H elimination. The molecular structure of 4 has been determined by single crystal X-ray diffraction. (orig.)

  3. Molecular sciences

    International Nuclear Information System (INIS)

    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

  4. Molecular Electronics

    DEFF Research Database (Denmark)

    Jennum, Karsten Stein

    This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

  5. Molecular farming

    OpenAIRE

    Merck, K.B.; Vereijken, J M

    2006-01-01

    Molecular Farming is a new and emerging technology that promises relatively cheap and flexible production of large quantities of pharmaceuticals in genetically modified plants. Many stakeholders are involved in the production of pharmaceuticals in plants, which complicates the discussion on the possible benefits and disadvantages to a great extent. Discussions about Molecular Farming are often about technical and economic aspects, but other aspects like safety and ethical and societal aspects...

  6. Molecular printing

    OpenAIRE

    Braunschweig, Adam B.; Huo, Fengwei; Mirkin, Chad A.

    2009-01-01

    Molecular printing techniques, which involve the direct transfer of molecules to a substrate with submicrometre resolution, have been extensively developed over the past decade and have enabled many applications. Arrays of features on this scale have been used to direct materials assembly, in nanoelectronics, and as tools for genetic analysis and disease detection. The past decade has witnessed the maturation of molecular printing led by two synergistic technologies: dip-pen nanolithography a...

  7. Molecular Nanoelectronics

    OpenAIRE

    Vuillaume, Dominique

    2010-01-01

    Molecular electronics is envisioned as a promising candidate for the nanoelectronics of the future. More than a possible answer to ultimate miniaturization problem in nanoelectronics, molecular electronics is foreseen as a possible way to assemble a large numbers of nanoscale objects (molecules, nanoparticules, nanotubes and nanowires) to form new devices and circuit architectures. It is also an interesting approach to significantly reduce the fabrication costs, as well as the energetical cos...

  8. Molecular Spintronics using Molecular Nanomagnets

    Science.gov (United States)

    Wernsdorfer, Wolfgang

    2009-03-01

    A revolution in electronics is in view, with the contemporary evolution of two novel disciplines, spintronics and molecular electronics. A fundamental link between these two fields can be established using molecular magnetic materials and, in particular, single-molecule magnets [1], which combine the classic macroscale properties of a magnet with the quantum properties of a nanoscale entity. The resulting field, molecular spintronics aims at manipulating spins and charges in electronic devices containing one or more molecules. In this context, we want to fabricate, characterize and study molecular devices (molecular spin-transistor, molecular spin-valve and spin filter, molecular double-dot devices, carbon nanotube nano-SQUIDs, etc.) in order to read and manipulate the spin states of the molecule and to perform basic quantum operations. The talk will discuss this--still largely unexplored--field and present our the first important results [2,3].[4pt] [1] L. Bogani & W. Wernsdorfer, Nature Mat. 7, 179 (2008).[0pt] [2] J.-P. Cleuziou, W. Wernsdorfer, V. Bouchiat, T. Ondarcuhu, M. Monthioux, Nature Nanotech. 1, 53-59 (2006).[0pt] [3] N. Roch, S. Florens, V. Bouchiat, W. Wernsdorfer, F. Balestro, Nature 453, 633 (2008).

  9. Single molecule force spectroscopy reveals engineered metal chelation is a general approach to enhance mechanical stability of proteins

    OpenAIRE

    Cao, Yi; Yoo, Teri; Li, Hongbin

    2008-01-01

    Significant mechanical stability is an essential feature shared by many elastomeric proteins, which function as molecular springs in a wide variety of biological machinery and biomaterials of superb mechanical properties. Despite the progress in understanding molecular determinants of mechanical stability, it remains challenging to rationally enhance the mechanical stability of proteins. Using single molecule force spectroscopy and protein engineering techniques, we demonstrate that engineere...

  10. A transient α-helical molecular recognition element in the disordered N-terminus of the Sgs1 helicase is critical for chromosome stability and binding of Top3/Rmi1.

    Science.gov (United States)

    Kennedy, Jessica A; Daughdrill, Gary W; Schmidt, Kristina H

    2013-12-01

    The RecQ-like DNA helicase family is essential for the maintenance of genome stability in all organisms. Sgs1, a member of this family in Saccharomyces cerevisiae, regulates early and late steps of double-strand break repair by homologous recombination. Using nuclear magnetic resonance spectroscopy, we show that the N-terminal 125 residues of Sgs1 are disordered and contain a transient α-helix that extends from residue 25 to 38. Based on the residue-specific knowledge of transient secondary structure, we designed proline mutations to disrupt this α-helix and observed hypersensitivity to DNA damaging agents and increased frequency of genome rearrangements. In vitro binding assays show that the defects of the proline mutants are the result of impaired binding of Top3 and Rmi1 to Sgs1. Extending mutagenesis N-terminally revealed a second functionally critical region that spans residues 9-17. Depending on the position of the proline substitution in the helix functional impairment of Sgs1 function varied, gradually increasing from the C- to the N-terminus. The multiscale approach we used to interrogate structure/function relationships in the long disordered N-terminal segment of Sgs1 allowed us to precisely define a functionally critical region and should be generally applicable to other disordered proteins. PMID:24038467

  11. Synthesis and stability test of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab as SPECT-MRI molecular imaging agent for diagnosis of HER-2 positive breast cancer

    Directory of Open Access Journals (Sweden)

    Hardiani Rahmania

    2015-01-01

    Full Text Available Nonivasive diagnosis of cancer can be provided by molecular imaging using hybrid modality to obtain better sensitivity, specificity and depiction localization of the disease. In this study, we developed a new molecular imaging agent, radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab in the form of 147Gd-DOTA-PAMAM G3.0-trastuzumab, that can be both target-specific radiopharmaceutical in SPECT as well as targeted contrast agent in MRI for the purpose of diagnosis of HER-2 positive breast cancer. 147Gd radionuclide emits γ-rays that can be used in SPECT modality, but because of technical constraint, 147Gd radionuclide was simulated by its radioisotope, 153Gd. Gd-DOTA complex has also been known as good MRI contrast agent. PAMAM G3.0 is useful to concentrate Gd-DOTA compelexes in large quantities, thus minimizing the number of trastuzumab molecules used. Trastuzumab is human monoclonal antibody that can spesifically interact with HER-2. Synthesis of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was initiated by conjugating DOTA NHS ester ligand with PAMAM G3.0 dendrimer. The DOTA-PAMAM G3.0 produced was conjugated to trastuzumab molecule and labeled with 153Gd. Characterization DOTA-PAMAM G3.0-trastuzumab immunoconjugate was performed using HPLC system equipped with SEC. The formation of immunoconjugate was indicated by the shorter retention time (6.82 min compared to that of trastuzumab (7.06 min. Radiochemical purity of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was >99% after purification process by PD-10 desalting column. Radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab compound was stable at room temperature and at 2–8 0C as indicated by its radiochemical purity 97.6 ± 0.5%–99.1 ± 0.5% after 144 h storage.

  12. On the Stability of Super Earth Atmospheres

    CERN Document Server

    Heng, Kevin

    2012-01-01

    We investigate the stability of super Earth atmospheres around M stars using a 7-parameter, analytical framework. We construct stability diagrams in the parameter space of exoplanetary radius versus semi-major axis and elucidate the regions in which stable atmospheres may exist. We find that super Earth atmospheres with higher mean molecular weights and enhanced metallicities occupy a smaller region of allowed parameter space, because of the dual effects of diminished advection and enhanced radiative cooling. Furthermore, many super Earths which reside within the habitable zones of M stars may not possess stable, Earth-like atmospheres. We apply our stability diagrams to GJ 436b and GJ 1214b, and demonstrate that Earth-like elemental compositions for their atmospheres are disfavoured if these exoplanets possess solid surfaces and shallow atmospheres. Finally, we construct stability diagrams tailored to the Kepler dataset, for G and K stars, and predict that about half of the exoplanetary candidates are expect...

  13. Stability of Dolos Slopes

    DEFF Research Database (Denmark)

    Brorsen, Michael; Burcharth, Hans F.; Larsen, Torben

    The stability of dolos armour blocks against wave attack has been investigated in wave model studies.......The stability of dolos armour blocks against wave attack has been investigated in wave model studies....

  14. K stability and stability of chiral ring

    CERN Document Server

    Collins, Tristan C; Yau, Shing-Tung

    2016-01-01

    We define a notion of stability for chiral ring of four dimensional N=1 theory by introducing test chiral rings and generalized a maximization. We conjecture that a chiral ring is the chiral ring of a superconformal field theory if and only if it is stable. We then study N=1 field theory derived from D3 branes probing a three-fold singularity X, and show that the K stability which implies the existence of Ricci-flat conic metric on X is equivalent to the stability of chiral ring of the corresponding field theory.

  15. Stability of parallel flows

    CERN Document Server

    Betchov, R

    2012-01-01

    Stability of Parallel Flows provides information pertinent to hydrodynamical stability. This book explores the stability problems that occur in various fields, including electronics, mechanics, oceanography, administration, economics, as well as naval and aeronautical engineering. Organized into two parts encompassing 10 chapters, this book starts with an overview of the general equations of a two-dimensional incompressible flow. This text then explores the stability of a laminar boundary layer and presents the equation of the inviscid approximation. Other chapters present the general equation

  16. Stability of symplectic leaves

    OpenAIRE

    Crainic, M.; Fernandes, R.L.

    2008-01-01

    We find computable criteria for stability of symplectic leaves of Poisson manifolds. Using Poisson geometry as an inspiration, we also give a general criterion for stability of leaves of Lie algebroids, including singular ones. This not only extends but also provides a new approach (and proofs) to the classical stability results for foliations and group actions.

  17. Hydrogen storage in molecular compounds

    OpenAIRE

    Mao, Wendy L.; Mao, Ho-kwang

    2004-01-01

    At low temperature (T) and high pressure (P), gas molecules can be held in ice cages to form crystalline molecular compounds that may have application for energy storage. We synthesized a hydrogen clathrate hydrate, H2(H2O)2, that holds 50 g/liter hydrogen by volume or 5.3 wt %. The clathrate, synthesized at 200–300 MPa and 240–249 K, can be preserved to ambient P at 77 K. The stored hydrogen is released when the clathrate is warmed to 140 K at ambient P. Low T also stabilizes other molecular...

  18. Feedback stabilization initiative

    International Nuclear Information System (INIS)

    Much progress has been made in attaining high confinement regimes in magnetic confinement devices. These operating modes tend to be transient, however, due to the onset of MHD instabilities, and their stabilization is critical for improved performance at steady state. This report describes the Feedback Stabilization Initiative (FSI), a broad-based, multi-institutional effort to develop and implement methods for raising the achievable plasma betas through active MHD feedback stabilization. A key element in this proposed effort is the Feedback Stabilization Experiment (FSX), a medium-sized, national facility that would be specifically dedicated to demonstrating beta improvement in reactor relevant plasmas by using a variety of MHD feedback stabilization schemes

  19. Molecular modeling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-01-01

    Full Text Available The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular modeling. Molecular modeling is a rapidly developing discipline, and has been supported by the dramatic improvements in computer hardware and software in recent years.

  20. Molecular physics

    CERN Document Server

    Demtröder, Wolfgang

    2008-01-01

    The richly illustrated book comprehensively explains the important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, such as the vibration, rotation, electronic states, potential curves, and spectra of molecules. The different methods of approximation for the calculation of electronic wave functions and their energy are also covered. The introduction of basics terms used in group theory and their meaning in molecular physics enables an elegant description of polyatomic

  1. Molecular pathways

    DEFF Research Database (Denmark)

    Cox, Thomas R; Erler, Janine Terra

    2014-01-01

    45% of deaths in the developed world are linked to fibrotic disease. Fibrosis and cancer are known to be inextricably linked; however, we are only just beginning to understand the common and overlapping molecular pathways between the two. Here, we discuss what is known about the intersection of...... fibrosis and cancer, with a focus on cancer metastasis, and highlight some of the exciting new potential clinical targets that are emerging from analysis of the molecular pathways associated with these two devastating diseases. Clin Cancer Res; 20(14); 3637-43. ©2014 AACR....

  2. Molecular Crystals

    Science.gov (United States)

    Wright, John D.

    1995-02-01

    This book describes the chemical and physical structure of molecular crystals, their optical and electronic properties, and the reactions between neighboring molecules in crystals. In the second edition, the author has taken into account research that has undergone extremely rapid development since the first edition was published in 1987. For instance, he gives extensive coverage to the applications of molecular materials in high-technology devices (e.g. optical communications, laser printers, photocopiers, liquid crystal displays, solar cells, and more). There is also an entirely new chapter on the recently discovered Buckminsterfullerene carbon molecule (C60) and organic non-linear optic materials.

  3. Moringa coagulant as a stabilizer for amorphous solids: Part I.

    Science.gov (United States)

    Bhende, Santosh; Jadhav, Namdeo

    2012-06-01

    Stabilization of amorphous state is a focal area for formulators to reap benefits related with solubility and consequently bioavailability of poorly soluble drugs. In the present work, an attempt has been made to explore the potential of moringa coagulant as an amorphous state stabilizer by investigating its role in stabilization of spray-dried (amorphous) ibuprofen, meloxicam and felodipine. Thermal studies like glass forming ability, glass transition temperature, hot stage microscopy and DSC were carried out for understanding thermodynamic stabilization of drugs. PXRD and dissolution studies were performed to support contribution of moringa coagulant. Studies showed that hydrogen bonding and electrostatic interactions between drug and moringa coagulant are responsible for amorphous state stabilization as explored by ATR-FTIR and molecular docking. Especially, H-bonding was found to be predominant mechanism for drug stabilization. Therein, arginine (basic amino acid in coagulant) exhibited various interactions and played important role in stabilization of aforesaid amorphous drugs. PMID:22359158

  4. Molecular photobiology.

    OpenAIRE

    Nikkels, Arjen; Pierard, Claudine; Pierard, Gérald

    2005-01-01

    Photochemical reactions are numerous in the skin. They generate reactive oxygen species and other biochemical alterations as well. According to their nature, the molecular components of the skin which have been altered by these mechanisms can be repaired with various degrees of efficacy. Peer reviewed

  5. Molecular photovoltaics

    OpenAIRE

    Moser, Jacques E.; Bonnôte, Pierre; Grätzel, Michael

    1998-01-01

    Photoinduced charge transfer processes involving molecules adsorbed at interfaces are a fascinating topic which is presently attracting wide attention. Our investigations have focused on the identification of the factors that control the dynamics of such processes. The goal is to design molecular electronic devices that achieve efficient light-induced charge separation. Applications of similar systems in photochromic and electrochromic devices also appear feasible.

  6. Molecular gastronomy

    Science.gov (United States)

    This, Hervé

    2005-01-01

    For centuries, cooks have been applying recipes without looking for the mechanisms of the culinary transformations. A scientific discipline that explores these changes from raw ingredients to eating the final dish, is developing into its own field, termed molecular gastronomy. Here, one of the founders of the discipline discusses its aims and importance.

  7. Stabilizing gene regulatory networks through feedforward loops

    Science.gov (United States)

    Kadelka, C.; Murrugarra, D.; Laubenbacher, R.

    2013-06-01

    The global dynamics of gene regulatory networks are known to show robustness to perturbations in the form of intrinsic and extrinsic noise, as well as mutations of individual genes. One molecular mechanism underlying this robustness has been identified as the action of so-called microRNAs that operate via feedforward loops. We present results of a computational study, using the modeling framework of stochastic Boolean networks, which explores the role that such network motifs play in stabilizing global dynamics. The paper introduces a new measure for the stability of stochastic networks. The results show that certain types of feedforward loops do indeed buffer the network against stochastic effects.

  8. Continuous Finite Element Methods of Molecular Dynamics Simulations

    OpenAIRE

    Qiong Tang; Luohua Liu; Yujun Zheng

    2015-01-01

    Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems. Our numerical results about AB diatomic molecular system and A2B triatomic molecules show that linear finite element and quadratic finite element methods can better preserve the motion characteristics of molecular dynamics, that is, properties of energy conservation and long-term stability. So finite elemen...

  9. Stability of few-body systems and quantum Monte-Carlo methods

    International Nuclear Information System (INIS)

    Quantum Monte-Carlo methods are well suited to study the stability of few-body systems. Their capabilities are illustrated by studying the critical stability of the hydrogen molecular ion whose nuclei and electron interact through the Yukawa potential, and the stability of small helium clusters. Refs. 16 (author)

  10. Molecular Modelling

    Directory of Open Access Journals (Sweden)

    Aarti Sharma

    2009-12-01

    Full Text Available

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important
    tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and
    the exponential growth of the knowledge of protein structures have made it possible for organic compounds to tailored to
    decrease harmful side effects and increase the potency. This article provides a detailed description of the techniques
    employed in molecular modeling. Molecular modelling is a rapidly developing discipline, and has been supported from
    the dramatic improvements in computer hardware and software in recent years.

  11. Internet Addiction: Stability and Change

    Science.gov (United States)

    Huang, Chiungjung

    2010-01-01

    This longitudinal study examined five indices of stability and change in Internet addiction: structural stability, mean-level stability, differential stability, individual-level stability, and ipsative stability. The study sample was 351 undergraduate students from end of freshman year to end of junior year. Convergent findings revealed stability…

  12. Molecular modeling

    OpenAIRE

    Aarti Sharma; Himanshu Gupta

    2009-01-01

    The use of computational chemistry in the development of novel pharmaceuticals is becoming an increasingly important tool. In the past, drugs were simply screened for effectiveness. The recent advances in computing power and the exponential growth of the knowledge of protein structures have made it possible for organic compounds to be tailored to decrease the harmful side effects and increase the potency. This article provides a detailed description of the techniques employed in molecular mod...

  13. Molecular Mechanics

    OpenAIRE

    Vanommeslaeghe, Kenno; Guvench, Olgun; Alexander D MacKerell

    2014-01-01

    Molecular Mechanics (MM) force fields are the methods of choice for protein simulations, which are essential in the study of conformational flexibility. Given the importance of protein flexibility in drug binding, MM is involved in most if not all Computational Structure-Based Drug Discovery (CSBDD) projects. This section introduces the reader to the fundamentals of MM, with a special emphasis on how the target data used in the parametrization of force fields determine their strengths and wea...

  14. Molecular Quarkonium

    OpenAIRE

    Voloshin, M. B.

    2006-01-01

    I discuss topics related to four-quark states of the `molecular quarkonium' type, i.e. resonances that could be considered as (dominantly) made from a heavy meson and antimeson. Of the so far observed resonances such picture is very likely applicable to the state X(3872), and I also discuss its possible relevance to the peak near the $D^* {\\bar D}^*$ threshold in $e^+e^-$ annihilation.

  15. Molecular Morphology

    OpenAIRE

    Donath, Alexander

    2011-01-01

    A fundamental problem in biology is the reconstruction of the relatedness of all (extant) species. Traditionally, systematists employ visually recognizable characters of organisms for classification and evolutionary analysis. Recent developments in molecular and computational biology, however, lead to a whole different perspective on how to address the problem of inferring relatedness. The discovery of molecules, carrying genetic information, and the comparison of their primary structure h...

  16. Molecular Diagnosis

    OpenAIRE

    Hoar, David I.

    1987-01-01

    Recombinant DNA technology, one of the major controversial areas of biological research in the late 1970s, is now rapidly providing new avenues for diagnosis and treatment. With the early recognition that extensive DNA variation exists in human populations, molecular genetic diagnosis of a variety of common hereditary diseases has become a reality. Recent identification of the location of the gene (or genes) for cystic fibrosis and adult polycystic kidney disease, and characterization of the ...

  17. Adhesive–cohesive model for protein compressibility: An alternative perspective on stability

    OpenAIRE

    Dadarlat, Voichita M.; Post, Carol Beth

    2003-01-01

    As a dynamic property of folded proteins, protein compressibility provides important information about the forces that govern structural stability. We relate intrinsic compressibility to stability by using molecular dynamics to identify a molecular basis for the variation in compressibility among globular proteins. We find that excess surface charge accounts for this variation not only for the proteins simulated by molecular dynamics but also for a larger set of globular proteins. This depend...

  18. Approaches to engineer stability of beetle luciferases

    OpenAIRE

    Mikhail Koksharov; Natalia Ugarova

    2012-01-01

    Luciferase enzymes from fireflies and other beetles have many important applications in molecular biology, biotechnology, analytical chemistry and several other areas. Many novel beetle luciferases with promising properties have been reported in the recent years. However, actual and potential applications of wild-type beetle luciferases are often limited by insufficient stability or decrease in activity of the enzyme at the conditions of a particular assay. Various examples of genetic enginee...

  19. Molecular Modeling

    Science.gov (United States)

    Holmes, Jon L.

    1999-06-01

    Molecular modeling has trickled down from the realm of pharmaceutical and research laboratories into the realm of undergraduate chemistry instruction. It has opened avenues for the visualization of chemical concepts that previously were difficult or impossible to convey. I am sure that many of you have developed exercises using the various molecular modeling tools. It is the desire of this Journal to become an avenue for you to share these exercises among your colleagues. It is to this end that Ron Starkey has agreed to edit such a column and to publish not only the description of such exercises, but also the software documents they use. The WWW is the obvious medium to distribute this combination and so accepted submissions will appear online as a feature of JCE Internet. Typical molecular modeling exercise: finding conformation energies. Molecular Modeling Exercises and Experiments is the latest feature column of JCE Internet, joining Conceptual Questions and Challenge Problems, Hal's Picks, and Mathcad in the Chemistry Curriculum. JCE Internet continues to seek submissions in these areas of interest and submissions of general interest. If you have developed materials and would like to submit them, please see our Guide to Submissions for more information. The Chemical Education Resource Shelf, Equipment Buyers Guide, and WWW Site Review would also like to hear about chemistry textbooks and software, equipment, and WWW sites, respectively. Please consult JCE Internet Features to learn more about these resources at JCE Online. Email Announcements Would you like to be informed by email when the latest issue of the Journal is available online? when a new JCE Software title is shipping? when a new JCE Internet article has been published or is available for Open Review? when your subscription is about to expire? A new feature of JCE Online makes this possible. Visit our Guestbook to learn how. When you submit the form on this page, which includes your email address

  20. Radiolytic degradation and stability of polycarbonate

    International Nuclear Information System (INIS)

    The radiolytic stability of polycarbonate was studied using national commercial additives, employed in the photo and thermo-oxidative stabilization of polymers. Among several additives tested only two showed the efficiency to radiolytic protection: one quencher and one radical scavenger. It was derived a linear relation that provides by slope of the straight line the degree of degradation (scissions), G, and the factors of radiolytic protection P (degree of protection) and CE (capture of energy) conferred by radioprotector additive easily. Therefore the method developed in this work (viscosity) to study the molecular degradation and stability of polymers is a simply and precise method. The synergic mixture of two additives (1% of weight total) confers at polycarbonate excellent radiolytic protection of 98% (20 - 40 kGy) reducing the G value of 16.7 to only 0.4. (author). 69 refs, 31 figs, 17 tabs

  1. Magnetic fluids stabilized by polypropylene glycol

    Energy Technology Data Exchange (ETDEWEB)

    Lebedev, A.V., E-mail: lav@icmm.r [Institute of Continuous Media Mechanics, UB RAS, Academic Korolev Str. 1, Perm 614013 (Russian Federation); Lysenko, S.N. [Institute of Technical Chemistry, UB RAS, Academic Korolev Str. 3, Perm 614013 (Russian Federation)

    2011-05-15

    A series of samples of magnetic fluids stabilized with low-molecular weight polypropylene glycol (PPG) of different molecular masses were synthesized. The use of PPG allowed the maximum extension of the carrier fluid range to include ethyl- and butyl-acetate, ethanol, butanol, acetone, carbon tetrachloride, toluene, kerosene and PPG itself. Magnetic and rheological properties of the samples were investigated. Based on the results of investigation it has been concluded that magnetic nanoparticles are covered by a monolayer of surfactant molecules. At low temperatures the propanol-based sample preserves fluidity up to -115 {sup o}C. Measurement of critical temperatures of other base fluids showed that alcohols are the best carrier medium. Coagulation stability of the ethanol-based ferrocolloid with respect to water and kerosene was explored. It has been found that kerosene, whose fraction by weight exceeds 22.5%, does not mix with the colloid. This effect can be used to produce magneto-controllable extractors of ethyl alcohol. Under the action of water the colloid coagulates, which allows one to substitute the carrier fluid and to separate the colloid into fractions. - Research highlights: PPG stabilizes the magnetic particles in the polar and non-polar media. The minimum operating temperature reaches -115 {sup o}C. Alcohols are the best environment for PPG-stabilized particles. PPG magnetic fluids can be used as magnetic extractors of alcohol. PPG MF can be divided into fractions by partial coagulation with water.

  2. Temperature stabilized phase detector

    Science.gov (United States)

    Lo, Y.

    1981-01-01

    The construction, tests, and performance of a temperature stabilized phase detector are discussed. It has a frequency stability of 5 parts in 10 to the 16th power at 100 MHz, with a temperature step of 20 C (15 to 35 C).

  3. Homological stabilizer codes

    International Nuclear Information System (INIS)

    In this paper we define homological stabilizer codes on qubits which encompass codes such as Kitaev’s toric code and the topological color codes. These codes are defined solely by the graphs they reside on. This feature allows us to use properties of topological graph theory to determine the graphs which are suitable as homological stabilizer codes. We then show that all toric codes are equivalent to homological stabilizer codes on 4-valent graphs. We show that the topological color codes and toric codes correspond to two distinct classes of graphs. We define the notion of label set equivalencies and show that under a small set of constraints the only homological stabilizer codes without local logical operators are equivalent to Kitaev’s toric code or to the topological color codes. - Highlights: ► We show that Kitaev’s toric codes are equivalent to homological stabilizer codes on 4-valent graphs. ► We show that toric codes and color codes correspond to homological stabilizer codes on distinct graphs. ► We find and classify all 2D homological stabilizer codes. ► We find optimal codes among the homological stabilizer codes.

  4. Stability: general considerations

    International Nuclear Information System (INIS)

    This chapter is concerned with determining the stability properties of ideal MHD equilibria. The problem of stability can be stated qualitatively as follows. The existence of an MHD equilibrium state implies a situation where the sum of the forces acting on the plasma is zero. If the plasma is perturbed from this state, the resulting perturbed forces either restore the plasma to its original equilibrium (stability) or cause a further enhancement of the initial disturbance (instability). Chapter 8 begins with a discussion of a mathematical definition of stability particularly applicable to ideal MHD. Next, a short derivation is presented of the dispersion relation for waves in an infinite homogeneous MHD plasma. These waves play an important role in providing intuition into the dynamical behavior of an MHD plasma. Following this is a rather extensive discussion of the formulation of the general linearized stability problem, starting with the equations of motion and culminating with the development of the Energy Principle, a powerful method for testing stability. Having established the Energy Principle, it is then possible to address the role of plasma compressibility on ideal MHD stability in a general manner. This demonstrates the relationship between the ideal and collisionless MHD stability boundaries. Next, a rather subtle point is investigated concerning whether the region outside the main plasma core is more accurately described by a vacuum or by a relatively cold, but still perfectly conducting, force-free plasma. Finally, a brief discussion is presented of the general classification of ideal MHD instabilities

  5. Stability of charged membranes

    OpenAIRE

    Bensimon, D; David, F.; Leibler, S.; Pumir, A.

    1990-01-01

    The electrostatic contribution to the bending elastic modulus of charged phospholipid bilayers in an ionic solution is computed. It is found to be the same for conducting and non-conducting membranes and is always stabilizing. This stability for free membranes is shown to be a simple consequence of the vanishing of the physical surface tension.

  6. Radion Cosmology and Stabilization

    CERN Document Server

    Chakraborty, Sumanta

    2014-01-01

    We have solved the Einstein equation in 5D spacetime for Randall Sundrum Brane world model with time dependent radion field. We have shown how inflation could compactify the extra dimension such that it become unobservable today. We also propose a mechanism for stabilizing the time dependent radion field following Goldberger Wise mechanism and have obtained the stabilized value.

  7. Drilling string stabilizer

    Energy Technology Data Exchange (ETDEWEB)

    Reznik, L.A.; Gurevich, D.A.; Korsakov, N.T.; Savich, M.S.; Ulitskiy, Ye.N.; Zinchenko, V.K.

    1981-04-15

    A stabilizer of a drilling string is suggested which is installed in the turning of a rod and contains two half shells with graduated mutually joining surfaces and fixing connecting element made in the form of a pin. In order to improve the reliable operation and to simplify the assembly-disassembly, the mutually joining surfaces of the half shells are made with a Z-shape, while the connecting fixing element is made in the form of a clamp and is placed between the ends of the stabilizer and the broad turning. The connecting surfaces of the rod of the stabilizer have an unrounded shape.

  8. Molecular biological study on genetic stability of the genome

    International Nuclear Information System (INIS)

    A population cytogenetic study has been performed in 1022 healthy subjects and 547 cancer patients to determine baseline frequencies of autosomal rate fragile sites. Out of 17 rare autosomal fragile sites defined in HBM9 (1985), the following six were detected: fra(2)(q11), fra(10)(q25), fra(11)(q13), fra(11)(q23), fra(16)(q22) and fra(17)(q12). Other three new fragile sites were also detected: fra(8)(q24.1), fra(11)(q15.1) and fra(16)(p12.1). They were all distamycin A-inducible and located at the junctions of G/R-bands. The incidence of these autosomal fragile sites was 5% in both healthy subjects and cancer patients. Distamycin A-induced fragile sites may play a role in the etiology of leukemia, myeloproliferative disorders, and gynecological tumors. The present study also examined the mechanism of fragile X expression associated with fragile X syndrome in thymidine-prototrophic and auxotrophic human-mouse somatic cell hybrids. In these hybrid cells, both low and high thymidylate stresses were found to be effective in inducing fragile X expression, even in a hybrid clone that retained a fragile X chromosome as the only human chromosome. An addition of deoxycytidine completely abolished the effect of high thymidylate stress achieved by excess amounts of thymidine. It is concluded that the expression is an intrinsic property of the fragile X mutation resulting from chromosomal change in a special class of replicons with polypurine/polypyrimidine DNA sequence. (Namekawa, K)

  9. Designed metalloprotein stabilizes a semiquinone radical.

    Science.gov (United States)

    Ulas, Gözde; Lemmin, Thomas; Wu, Yibing; Gassner, George T; DeGrado, William F

    2016-04-01

    Enzymes use binding energy to stabilize their substrates in high-energy states that are otherwise inaccessible at ambient temperature. Here we show that a de novo designed Zn(II) metalloprotein stabilizes a chemically reactive organic radical that is otherwise unstable in aqueous media. The protein binds tightly to and stabilizes the radical semiquinone form of 3,5-di-tert-butylcatechol. Solution NMR spectroscopy in conjunction with molecular dynamics simulations show that the substrate binds in the active site pocket where it is stabilized by metal-ligand interactions as well as by burial of its hydrophobic groups. Spectrochemical redox titrations show that the protein stabilized the semiquinone by reducing the electrochemical midpoint potential for its formation via the one-electron oxidation of the catechol by approximately 400 mV (9 kcal mol(-1)). Therefore, the inherent chemical properties of the radical were changed drastically by harnessing its binding energy to the metalloprotein. This model sets the basis for designed enzymes with radical cofactors to tackle challenging chemistry. PMID:27001731

  10. Designed metalloprotein stabilizes a semiquinone radical

    Science.gov (United States)

    Ulas, Gözde; Lemmin, Thomas; Wu, Yibing; Gassner, George T.; Degrado, William F.

    2016-04-01

    Enzymes use binding energy to stabilize their substrates in high-energy states that are otherwise inaccessible at ambient temperature. Here we show that a de novo designed Zn(II) metalloprotein stabilizes a chemically reactive organic radical that is otherwise unstable in aqueous media. The protein binds tightly to and stabilizes the radical semiquinone form of 3,5-di-tert-butylcatechol. Solution NMR spectroscopy in conjunction with molecular dynamics simulations show that the substrate binds in the active site pocket where it is stabilized by metal-ligand interactions as well as by burial of its hydrophobic groups. Spectrochemical redox titrations show that the protein stabilized the semiquinone by reducing the electrochemical midpoint potential for its formation via the one-electron oxidation of the catechol by approximately 400 mV (9 kcal mol-1). Therefore, the inherent chemical properties of the radical were changed drastically by harnessing its binding energy to the metalloprotein. This model sets the basis for designed enzymes with radical cofactors to tackle challenging chemistry.

  11. Geometry, stability and thermal transport of hydrogenated graphene nanoquilts

    OpenAIRE

    Zhang, Zhongwei; Xie, Yuee; Peng, Qing; Chen, Yuanping

    2016-01-01

    Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport properties than folded graphene structures without hydrogenation. For the two-fold graphene nanoquilt, both geometry and thermal conductivity are very sensitive to the adsorbed hydrogen chains, which is interpreted by the red-shift of PDOS. For the multi-fold ...

  12. Prediction of Factors Determining Changes in Stability in Protein Mutants

    OpenAIRE

    Parthiban, Vijayarangakannan

    2006-01-01

    Analysing the factors behind protein stability is a key research topic in molecular biology and has direct implications on protein structure prediction and protein-protein docking solutions. Protein stability upon point mutations were analysed using a distance dependant pair potential representing mainly through-space interactions and torsion angle potential representing neighbouring effects as a basic statistical mechanical setup for the analysis. The synergetic effect of accessible surface ...

  13. Preparation of Astaxanthin Nanodispersions Using Gelatin-Based Stabilizer Systems

    OpenAIRE

    Navideh Anarjan; Imededdine Arbi Nehdi; Hassen Mohamed Sbihi; Saud Ibrahim Al-Resayes; Hoda Jafarizadeh Malmiri; Chin Ping Tan

    2014-01-01

    The incorporation of lipophilic nutrients, such as astaxanthin (a fat soluble carotenoid) in nanodispersion systems can either increase the water solubility, stability and bioavailability or widen their applications in aqueous food and pharmaceutical formulations. In this research, gelatin and its combinations with sucrose oleate as a small molecular emulsifier, sodium caseinate (SC) as a protein and gum Arabic as a polysaccharide were used as stabilizer systems in the formation of astaxanthi...

  14. Stability and stabilization of industrial biocatalysts

    OpenAIRE

    Fattor, Diana

    2012-01-01

    Catalytic potential of enzymes is not fully exploited at industrial level and in chemistry due to technical difficulties and long time required for development of new processes. The main issues are: 1) The choice of the biocatalyst and the planning of reaction conditions still relies largely on empirical approaches, leading to long experimental studies; 2) There is still a short knowledge about molecular phenomena occurring in the microenvironment surrounding the enzyme and affecting...

  15. Spacecraft stability and control

    Science.gov (United States)

    Barret, Chris

    1992-01-01

    The Earth's first artificial satellite, Sputnik 1, slowly tumbled in orbit. The first U.S. satellite, Explorer 1, also tumbled out of control. Today, satellite stability and control has become a higher priority. For a satellite design that is to have a life expectancy of 14 years, appropriate spacecraft flight control systems will be reviewed, stability requirements investigated, and an appropriate flight control system recommended in order to see the design process. Disturbance torques, including aerodynamic, magnetic, gravity gradient, solar, micrometeorite, debris, collision, and internal torques, will be assessed to quantify the disturbance environment so that the required compensating torques can be determined. The control torques, including passive versus active, momentum control, bias momentum, spin stabilization, dual spin, gravity gradient, magnetic, reaction wheels, control moment gyros, inertia augmentation techniques, three-axis control, and reaction control systems (RCSs), will be considered. Conditions for stability will also be considered.

  16. Tetraphenylborate Solids Stability Tests

    Energy Technology Data Exchange (ETDEWEB)

    Walker, D.D. [Westinghouse Savannah River Company, AIKEN, SC (United States)

    1997-06-25

    Tetraphenylborate solids are a potentially large source of benzene in the slurries produced in the In-Tank Precipitation (ITP) process. The stability of the solids is an important consideration in the safety analysis of the process and we desire an understanding of the factors that influence the rate of conversion of the solids to benzene. This report discusses current testing of the stability of tetraphenylborate solids.

  17. Stability of settlement space

    OpenAIRE

    Fikfak, Alenka

    2015-01-01

    Characteristics of settlements patterns and forms are encompassed between stability and instability. We evaluate them according to their historical value, but their image, as perceived today after centuries of changing, adapting and transformation, cannot be recognised in its original form. Time is the "super-factor" that balances, determines and transforms internal forces of settlement structures, and is decisively conditioned by social links. Instability can change to stability and vice ver...

  18. Food Fortification Stability Study

    Science.gov (United States)

    Sirmons, T. A.; Cooper, M. R.; Douglas, G. L.

    2016-01-01

    This study aims to assess the stability of vitamin content, sensory acceptability and color variation in fortified spaceflight foods over a period of 2 years. Findings will identify optimal formulation, processing, and storage conditions to maintain stability and acceptability of commercially available fortification nutrients. Changes in food quality are being monitored to indicate whether fortification affects quality over time (compared to the unfortified control), thus indicating their potential for use on long-duration missions.

  19. Automatic Fiscal Stabilizers

    Directory of Open Access Journals (Sweden)

    Narcis Eduard Mitu

    2013-11-01

    Full Text Available Policies or institutions (built into an economic system that automatically tend to dampen economic cycle fluctuations in income, employment, etc., without direct government intervention. For example, in boom times, progressive income tax automatically reduces money supply as incomes and spendings rise. Similarly, in recessionary times, payment of unemployment benefits injects more money in the system and stimulates demand. Also called automatic stabilizers or built-in stabilizers.

  20. PFP solution stabilization

    International Nuclear Information System (INIS)

    This Functional Design Criteria (FDC) addresses remediation of the plutonium-bearing solutions currently in inventory at the Plutonium Finishing Plant (PFP). The recommendation from the Environmental Impact Statement (EIS) is that the solutions be treated thermally and stabilized as a solid for long term storage. For solutions which are not discardable, the baseline plan is to utilize a denitration process to stabilize the solutions prior to packaging for storage

  1. Nonlinear hydrodynamic stability

    CERN Document Server

    Isichenko, M B

    1998-01-01

    The variational principle of V. I. Arnold [J. Appl. Math. Mech. Vol. 29, P. 1002 (1965)] is extended to the general conservative inhomogeneous, compressible, and conducting fluid. The concept of iso-vortical flows is generalized to an "invariant foliation" of the phase space. The foliation, which may or may not correspond to explicit conservation laws, is derived from the equations of motion and used for Lyapunov stability. A nonlinear three-dimensional (magneto-) hydrodynamic stability criterion is formulated.

  2. COLLAGEN STRUCTURE AND STABILITY

    OpenAIRE

    Shoulders, Matthew D.; Raines, Ronald T.

    2009-01-01

    Collagen is the most abundant protein in animals. This fibrous, structural protein comprises a right-handed bundle of three parallel, left-handed polyproline II-type helices. Much progress has been made in elucidating the structure of collagen triple helices and the physicochemical basis for their stability. New evidence demonstrates that stereoelectronic effects and preorganization play a key role in that stability. The fibrillar structure of type I collagen–the prototypical collagen fibril–...

  3. Thermodynamic Stability of Wormholes

    CERN Document Server

    Sajadi, S N

    2016-01-01

    In the context of GR, we study the thermodynamic stability of evolving Lorentzian wormholes at the apparent horizon. The average pressure of the anisotrropic components is considered as the pressure of the wormhole. According to the requirements of stable equilibrium in conventional thermodynamics, we calculate the heat capacity at constant pressure and Gibbs free energy and analyze the local and global thermodynamic stability of the wormhole.

  4. Establishing the Quality of Molecular Coatings on Gold Nanoparticles

    OpenAIRE

    Pekcevik, Idah C.

    2014-01-01

    The surface chemistry of nanoparticles imparts colloidal stability to nanoparticles by acting as barriers between their surrounding environment and the nanoparticles. Gold nanoparticles (AuNPs) are an ideal platform for many studies because of localized surface plasmon resonant properties, chemical stability, and the relative ease of modifying their surfaces with a wide variety of molecular coatings (e.g., alkanethiolates). Understanding and improving the physicochemical stability of these su...

  5. Optically switchable molecular device using microsphere based junctions

    Science.gov (United States)

    Faramarzi, V.; Raimondo, C.; Reinders, F.; Mayor, M.; Samorı, P.; Doudin, B.

    2011-12-01

    Metallic planar electrodes are bridged using microspheres coated with chemisorbed azobenzene self-assembled monolayers. The circuit exhibits light-induced switching, with reproducibility over 90%, as statistically determined and compared to junctions incorporating photo-insensitive alkanethiol layers. Microsphere interconnects provide direct access to molecular transport properties, with reliability and stability, making multifunctional molecular electronics devices possible.

  6. Continuous Finite Element Methods of Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Qiong Tang

    2015-01-01

    Full Text Available Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems. Our numerical results about AB diatomic molecular system and A2B triatomic molecules show that linear finite element and quadratic finite element methods can better preserve the motion characteristics of molecular dynamics, that is, properties of energy conservation and long-term stability. So finite element method is also a reliable method to simulate long-time classical trajectory of molecular systems.

  7. Aquifer stability investigations

    Energy Technology Data Exchange (ETDEWEB)

    Allen, R.D.; Doherty, T.J.

    1981-09-01

    The study of compressed air energy storage (CAES) in porous rock reservoirs is carried out within the Reservoir Stability Studies Program at Pacific Northwest Laboratory. The goal of the study is to establish criteria for long-term stability of aquifer CAES reservoirs. These criteria are intended to be guidelines and check lists that utilities and architect-engineering firms may use to evaluate reservoir stability at candidate CAES sites. These criteria will be quantitative where possible, qualitative where necessary, and will provide a focal point for CAES relevant geotechnical knowledge, whether developed within this study or available from petroleum, mining or other geotechnical practices using rock materials. The Reservoir Stability Studies Program had four major activities: a state-of-the-art survey to establish preliminary stability criteria and identify areas requiring research and development; numerical modeling; laboratory testing to provide data for use in numerical models and to investigate fundamental rock mechanics, thermal, fluid, and geochemical response of aquifer materials; and field studies to verify the feasibility of air injection and recovery under CAES conditions in an aquifer, to validate and refine the stability criteria, and to evaluate the accuracy and adequacy of the numerical and experimental methodologies developed in previous work. Three phases of study, including preliminary criteria formulation, numerical model development, and experimental assessment of CAES reservoir materials have been completed. Present activity consists of construction and operation of the aquifer field test, and associated numerical and experimental work in support of that activity. Work is presently planned to be complete by 1983 at the end of the field test. At that time the final stability criteria for aquifers will be issued. Attached here also are preliminary criteria for aquifers.

  8. Evolutionary stability of sex chromosomes in snakes.

    Science.gov (United States)

    Rovatsos, Michail; Vukić, Jasna; Lymberakis, Petros; Kratochvíl, Lukáš

    2015-12-22

    Amniote vertebrates possess various mechanisms of sex determination, but their variability is not equally distributed. The large evolutionary stability of sex chromosomes in viviparous mammals and birds was believed to be connected with their endothermy. However, some ectotherm lineages seem to be comparably conserved in sex determination, but previously there was a lack of molecular evidence to confirm this. Here, we document a stability of sex chromosomes in advanced snakes based on the testing of Z-specificity of genes using quantitative PCR (qPCR) across 37 snake species (our qPCR technique is suitable for molecular sexing in potentially all advanced snakes). We discovered that at least part of sex chromosomes is homologous across all families of caenophidian snakes (Acrochordidae, Xenodermatidae, Pareatidae, Viperidae, Homalopsidae, Colubridae, Elapidae and Lamprophiidae). The emergence of differentiated sex chromosomes can be dated back to about 60 Ma and preceded the extensive diversification of advanced snakes, the group with more than 3000 species. The Z-specific genes of caenophidian snakes are (pseudo)autosomal in the members of the snake families Pythonidae, Xenopeltidae, Boidae, Erycidae and Sanziniidae, as well as in outgroups with differentiated sex chromosomes such as monitor lizards, iguanas and chameleons. Along with iguanas, advanced snakes are therefore another example of ectothermic amniotes with a long-term stability of sex chromosomes comparable with endotherms. PMID:26702042

  9. Does Stabilizing Inflation Contribute To Stabilizing Economic Activity?

    OpenAIRE

    Mishkin, Frederic S.

    2008-01-01

    This paper discusses recent economic research that demonstrates that the objectives of price stability and stabilizing economic activity are often likely to be mutually reinforcing. Thus, the answer to the title of this paper--"Does stabilizing inflation contribute to stabilizing economic activity?"--is, for the most part, yes.

  10. Stabilization of reactive species by supramolecular encapsulation.

    Science.gov (United States)

    Galan, Albano; Ballester, Pablo

    2016-03-14

    Molecular containers have attracted the interest of supramolecular chemists since the early beginnings of the field. Cavitands' inner cavities were quickly exploited by Cram and Warmuth to construct covalent containers able to stabilize and assist the characterization of short-lived reactive species such as cyclobutadiene or o-benzyne. Since then, more complex molecular architectures have been prepared able to store and isolate a myriad of fleeting species (i.e. organometallic compounds, cationic species, radical initiators…). In this review we cover selected examples of the stabilization of reactive species by encapsulation in molecular containers from the first reports of covalent containers described by Cram et al. to the most recent examples of containers with self-assembled structure (metal coordination cages and hydrogen bonded capsules). Finally, we briefly review examples reported by Rebek et al. in which elusive reaction intermediates could be detected in the inner cavities of self-folding resorcin[4]arene cavitands by the formation of covalent host-guest complexes. The utilization of encapsulated reactive species in catalysis or synthesis is not covered. PMID:26797259

  11. Better, Cheaper, Faster Molecular Dynamics

    Science.gov (United States)

    Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.

  12. Magnetohydrodynamic stability of tokamaks

    CERN Document Server

    Zohm, Hartmut

    2014-01-01

    This book bridges the gap between general plasma physics lectures and the real world problems in MHD stability. In order to support the understanding of concepts and their implication, it refers to real world problems such as toroidal mode coupling or nonlinear evolution in a conceptual and phenomenological approach. Detailed mathematical treatment will involve classical linear stability analysis and an outline of more recent concepts such as the ballooning formalism. The book is based on lectures that the author has given to Master and PhD students in Fusion Plasma Physics. Due its strong lin

  13. Stability of dynamical systems

    CERN Document Server

    Liao, Xiaoxin; Yu, P 0

    2007-01-01

    The main purpose of developing stability theory is to examine dynamic responses of a system to disturbances as the time approaches infinity. It has been and still is the object of intense investigations due to its intrinsic interest and its relevance to all practical systems in engineering, finance, natural science and social science. This monograph provides some state-of-the-art expositions of major advances in fundamental stability theories and methods for dynamic systems of ODE and DDE types and in limit cycle, normal form and Hopf bifurcation control of nonlinear dynamic systems.ʺ Presents

  14. Thermodynamic Stability of Nanobubbles

    CERN Document Server

    Attard, Phil

    2015-01-01

    The observed stability of nanobubbles contradicts the well-known result in classical nucleation theory, that the critical radius is both microscopic and thermodynamically unstable. Here nanoscopic stability is shown to be the combined result of two non-classical mechanisms. It is shown that the surface tension decreases with increasing supersaturation, and that this gives a nanoscopic critical radius. Whilst neither a free spherical bubble nor a hemispherical bubble mobile on an hydrophobic surface are stable, it is shown that an immobilized hemispherical bubble with a pinned contact rim is stable and that the total entropy is a maximum at the critical radius.

  15. Progress on plutonium stabilization

    Energy Technology Data Exchange (ETDEWEB)

    Hurt, D. [Defense Nuclear Facilities Safety Board, Washington, DC (United States)

    1996-05-01

    The Defense Nuclear Facilities Safety Board has safety oversight responsibility for most of the facilities where unstable forms of plutonium are being processed and packaged for interim storage. The Board has issued recommendations on plutonium stabilization and has has a considerable influence on DOE`s stabilization schedules and priorities. The Board has not made any recommendations on long-term plutonium disposition, although it may get more involved in the future if DOE develops plans to use defense nuclear facilities for disposition activities.

  16. Anisotropic Stars II Stability

    CERN Document Server

    Dev, K; Dev, Krsna; Gleiser, Marcelo

    2003-01-01

    We investigate the stability of self-gravitating spherically symmetric anisotropic spheres under radial perturbations. We consider both the Newtonian and the full general-relativistic perturbation treatment. In the general-relativistic case, we extend the variational formalism for spheres with isotropic pressure developed by Chandrasekhar. We find that, in general, when the tangential pressure is greater than the radial pressure, the stability of the anisotropic sphere is enhanced when compared to isotropic configurations. In particular, anisotropic spheres are found to be stable for smaller values of the adiabatic index $\\gamma$.

  17. Stellarator theory and stability

    International Nuclear Information System (INIS)

    This report summarizes our work in the past year on stellarator transport theory and stability. We have developed two methods of calculating diffusion rates due to ripple transport: a ''hybrid'' bounce-averaged/guiding-center Monte Carlo code, and a numerical method of solving the bounce-averaged Fokker-Planck equation. We have modified a one-dimensional transport code to describe the Wisconsin stellarator experiments and applied it to interpret experimental results, and we have studied stability in stellarators by writing a computer code which solves the linearized ''double-adiabatic'' equations as an initial value problem. 20 refs., 7 figs

  18. Protein stability at a carbon nanotube interface

    Science.gov (United States)

    Vaitheeswaran, S.; Garcia, A. E.

    2011-03-01

    The interactions of proteins with solid surfaces occur in a variety of situations. Motivated by the many nanoengineering applications of protein-carbon nanotube hybrids, we investigate the conformational transitions of hen egg white lysozyme adsorbed on a carbon nanotube. Using a Cα structure-based model and replica exchange molecular dynamics, we show how the folding/unfolding equilibrium of the adsorbed protein varies with the strength of its coupling to the surface. The stability of the native state depends on the balance between the favorable entropy and unfavorable enthalpy change on adsorption. In the case of a weakly attractive surface when the former dominates, the protein is stabilized. In this regime, the protein can fold and unfold while maintaining the same binding fraction. With increasing surface attraction, the unfavorable enthalpic effect dominates, the native state is destabilized, and the protein has to extensively unbind before changing states from unfolded to folded. At the highest surface coupling, the entropic penalty of folding vanishes, and a folding intermediate is strongly stabilized. In this intermediate state, the α-domain of lysozyme is disrupted, while the β-sheet remains fully structured. We rationalize the relative stability of the two domains on the basis of the residue contact order.

  19. Approaches to engineer stability of beetle luciferases

    Directory of Open Access Journals (Sweden)

    Mikhail Koksharov

    2012-09-01

    Full Text Available Luciferase enzymes from fireflies and other beetles have many important applications in molecular biology, biotechnology, analytical chemistry and several other areas. Many novel beetle luciferases with promising properties have been reported in the recent years. However, actual and potential applications of wild-type beetle luciferases are often limited by insufficient stability or decrease in activity of the enzyme at the conditions of a particular assay. Various examples of genetic engineering of the enhanced beetle luciferases have been reported that successfully solve or alleviate many of these limitations. This mini-review summarizes the recent advances in development of mutant luciferases with improved stability and activity characteristics. It discusses the common limitations of wild-type luciferases in different applications and presents the efficient approaches that can be used to address these problems.

  20. Recombination technologies for enhanced transgene stability in bioengineered insects

    Science.gov (United States)

    Transposon-based vectors currently provide the most suitable gene transfer systems for insect germ-line transformation and are used for molecular improvement of the Sterile Insect Technique. However, the long time stability of genome-integrated transposon constructs depends on the absence of transpo...

  1. Structure Stability of Ⅰ-Type Carbon Nanotube Junctions

    Institute of Scientific and Technical Information of China (English)

    夏丹; 袁喆; 李家明

    2002-01-01

    Carbon nanotubes with junctions may play an important role in future ‘nanoelectronics' and future ‘nano devices'.In particular, junctions constructed with metal and semiconducting nanotubes have potential applications. Basedon the orthogonal tight-binding molecular dynamics method, we present our study of the structure stability ofI-type carbon nanotube junctions.

  2. The role of macromolecular stability in desiccation tolerance.

    NARCIS (Netherlands)

    Wolkers, W.

    1998-01-01

    The work presented in this thesis concerns a study on the molecular interactions that play a role in the macromolecular stability of desiccation-tolerant higher plant organs. Fourier transform infrared microspectroscopy was used as the main experimental technique to assess macromolecular structures

  3. Stability of excited nuclei in a dynamical simulation

    International Nuclear Information System (INIS)

    We investigate the stability of excited 197Au nuclei with respect to multifragmentation using a dynamical simulation based on molecular dynamics and restructured aggregation. We focus attention on 3 kinds of excitations: heat, compression and rotation. We also study the influence of a geometrical perturbation created when a projectile drills a hole in a 197Au nucleus

  4. STABILIZED PINCH MACHINE

    Science.gov (United States)

    Anderson, O.A.

    1962-04-24

    A device for heating and confining a high temperature gas or plasma utilizing the linear pinch effect is described. The pinch discharge produced is the form of an elongated cylinder. The electrical discharge current is returned in parallel along an axial and a concentric conductor whereby the magnetic field of the conductors compresses and stabilizes the pinch discharge against lateral instability. (AEC)

  5. Tetraphenylborate Solids Stability Tests

    International Nuclear Information System (INIS)

    Tetraphenylborate solids provide a potentially large source of benzene in the slurries produced in the In-Tank Precipitation process. The stability of the solids is an important consideration in the safety analysis of the process and we desire an understanding of the factors that influence the rate of conversion of the solids to benzene

  6. Stabilization of labelled compounds

    International Nuclear Information System (INIS)

    This invention concerns a composition including a labelled compound, and the vitamin B 12. This vitamin gives a red colour to the solution and stabilize it radiochemically, allowing to transport the solution at ambient temperature and a storage at 4 degrees celsius. (N.C.). 5 refs

  7. Stabilizing effect of knots on proteins.

    Science.gov (United States)

    Sułkowska, Joanna I; Sulkowski, Piotr; Szymczak, P; Cieplak, Marek

    2008-12-16

    Molecular dynamics studies within a coarse-grained, structure-based model were used on two similar proteins belonging to the transcarbamylase family to probe the effects of the knot in the native structure of a protein. The first protein, N-acetylornithine transcarbamylase, contains no knot, whereas human ormithine transcarbamylase contains a trefoil knot located deep within the sequence. In addition, we also analyzed a modified transferase with the knot removed by the appropriate change of a knot-making crossing of the protein chain. The studies of thermally and mechanically induced unfolding processes suggest a larger intrinsic stability of the protein with the knot. PMID:19064918

  8. Axisymmetric annular curtain stability

    International Nuclear Information System (INIS)

    A temporal stability analysis was carried out to investigate the stability of an axially moving viscous annular liquid jet subject to axisymmetric disturbances in surrounding co-flowing viscous gas media. We investigated in this study the effects of inertia, surface tension, the gas-to-liquid density ratio, the inner-to-outer radius ratio and the gas-to-liquid viscosity ratio on the stability of the jet. With an increase in inertia, the growth rate of the unstable disturbances is found to increase. The dominant (or most unstable) wavenumber decreases with increasing Reynolds number for larger values of the gas-to-liquid viscosity ratio. However, an opposite tendency for the most unstable wavenumber is predicted for small viscosity ratio in the same inertia range. The surrounding gas density, in the presence of viscosity, always reduces the growth rate, hence stabilizing the flow. There exists a critical value of the density ratio above which the flow becomes stable for very small viscosity ratio, whereas for large viscosity ratio, no stable flow appears in the same range of the density ratio. The curvature has a significant destabilizing effect on the thin annular jet, whereas for a relatively thick jet, the maximum growth rate decreases as the inner radius increases, irrespective of the surrounding gas viscosity. The degree of instability increases with Weber number for a relatively large viscosity ratio. In contrast, for small viscosity ratio, the growth rate exhibits a dramatic dependence on the surface tension. There is a small Weber number range, which depends on the viscosity ratio, where the flow is stable. The viscosity ratio always stabilizes the flow. However, the dominant wavenumber increases with increasing viscosity ratio. The range of unstable wavenumbers is affected only by the curvature effect. (paper)

  9. Stabilization and anomalous hydration of collagen fibril under heating.

    Directory of Open Access Journals (Sweden)

    Sasun G Gevorkian

    Full Text Available BACKGROUND: Type I collagen is the most common protein among higher vertebrates. It forms the basis of fibrous connective tissues (tendon, chord, skin, bones and ensures mechanical stability and strength of these tissues. It is known, however, that separate triple-helical collagen macromolecules are unstable at physiological temperatures. We want to understand the mechanism of collagen stability at the intermolecular level. To this end, we study the collagen fibril, an intermediate level in the collagen hierarchy between triple-helical macromolecule and tendon. METHODOLOGY/PRINCIPAL FINDING: When heating a native fibril sample, its Young's modulus decreases in temperature range 20-58°C due to partial denaturation of triple-helices, but it is approximately constant at 58-75°C, because of stabilization by inter-molecular interactions. The stabilization temperature range 58-75°C has two further important features: here the fibril absorbs water under heating and the internal friction displays a peak. We relate these experimental findings to restructuring of collagen triple-helices in fibril. A theoretical description of the experimental results is provided via a generalization of the standard Zimm-Bragg model for the helix-coil transition. It takes into account intermolecular interactions of collagen triple-helices in fibril and describes water adsorption via the Langmuir mechanism. CONCLUSION/SIGNIFICANCE: We uncovered an inter-molecular mechanism that stabilizes the fibril made of unstable collagen macromolecules. This mechanism can be relevant for explaining stability of collagen.

  10. Influence of particle size and preparation methods on the physical and chemical stability of amorphous simvastatin

    DEFF Research Database (Denmark)

    Zhang, Fang; Aaltonen, Jaakko; Tian, Fang;

    2009-01-01

    using DSC in order to link the physical and chemical stability with molecular mobility. Chemical stability was studied with high-performance liquid chromatography (HPLC). Results obtained from the current study revealed that the solubility of amorphous forms prepared by both methods was enhanced...

  11. Stability Criterion for Humanoid Running

    Institute of Scientific and Technical Information of China (English)

    LIZhao-Hui; HUANGQiang; LIKe-Jie

    2005-01-01

    A humanoid robot has high mobility but possibly risks of tipping over. Until now, one main topic on humanoid robots is to study the walking stability; the issue of the running stability has rarely been investigated. The running is different from the walking, and is more difficult to maintain its dynamic stability. The objective of this paper is to study the stability criterion for humanoid running based on the whole dynamics. First, the cycle and the dynamics of running are analyzed. Then, the stability criterion of humanoid running is presented. Finally, the effectiveness of the proposed stability criterion is illustrated by a dynamic simulation example using a dynamic analysis and design system (DADS).

  12. Marital stability and repartnering

    DEFF Research Database (Denmark)

    Martins, Mariana V; Costa, Patrício; Peterson, Brennan D;

    2014-01-01

    OBJECTIVE: To compare the trajectories of infertility-related stress between patients who remain in the same relationship and patients who repartner. DESIGN: Longitudinal cohort study using latent growth modeling. SETTING: Fertility centers. PATIENT(S): Childless men and women evaluated before...... starting a new cycle of fertility treatment and observed for a 5-year period of unsuccessful treatments. INTERVENTION(S): None. MAIN OUTCOME MEASURE(S): Marital stability and infertility-related stress. RESULT(S): The majority of patients (86%) remained with their initial partner, but 14% of participants...... separated and repartnered while pursuing fertility treatments. Marital stability significantly predicted the initial status of infertility stress and infertility stress growth levels. Specifically, patients who repartnered had higher infertility stress levels at all time points compared with those who...

  13. Heterotic Moduli Stabilization

    CERN Document Server

    Cicoli, Michele; Westphal, Alexander

    2013-01-01

    We perform a systematic analysis of moduli stabilization for weakly coupled heterotic string theory compactified on smooth Calabi-Yau three-folds. We focus on both supersymmetric and supersymmetry breaking vacua of generic (0,2) compactifications obtained by minimising the total (F + D)-term scalar potential. After reviewing how to stabilise all the geometric moduli in a supersymmetric way by including fractional fluxes, non-perturbative and threshold effects, we show that the inclusion of \\alpha' corrections leads to new de Sitter or nearly Minkowski vacua which break supersymmetry spontaneously. The minimum lies at moderately large volumes of all the geometric moduli, at perturbative values of the string coupling and at the right phenomenological value of the GUT gauge coupling. However the structure of the heterotic 3-form flux used for complex structure moduli stabilization does not contain enough freedom to tune the superpotential. This results in the generic prediction of high-scale supersymmetry breaki...

  14. Noise Enhanced Stability

    International Nuclear Information System (INIS)

    The noise can stabilize a fluctuating or a periodically driven metastable state in such a way that the system remains in this state for a longer time than in the absence of white noise. This is the noise enhanced stability phenomenon, observed experimentally and numerically in different physical systems. After shortly reviewing all the physical systems where the phenomenon was observed, the theoretical approaches used to explain the effect are presented. Specifically the conditions to observe the effect in systems: (a) with periodical driving force, and (b) with random dichotomous driving force, are discussed. In case (b) we review the analytical results concerning the mean first passage time and the nonlinear relaxation time as a function of the white noise intensity, the parameters of the potential barrier, and of the dichotomous noise. (author)

  15. STABILIZED TRANSISTOR AMPLIFIER

    Science.gov (United States)

    Noe, J.B.

    1963-05-01

    A temperature stabilized transistor amplifier having a pair of transistors coupled in cascade relation that are capable of providing amplification through a temperature range of - 100 un. Concent 85% F to 400 un. Concent 85% F described. The stabilization of the amplifier is attained by coupling a feedback signal taken from the emitter of second transistor at a junction between two serially arranged biasing resistances in the circuit of the emitter of the second transistor to the base of the first transistor. Thus, a change in the emitter current of the second transistor is automatically corrected by the feedback adjustment of the base-emitter potential of the first transistor and by a corresponding change in the base-emitter potential of the second transistor. (AEC)

  16. Extracellular gadolinium contrast agents: Differences in stability

    International Nuclear Information System (INIS)

    Extracellular gadolinium contrast agents (Gd-CA) are either linear or macrocyclic chelates available as ionic or non-ionic preparations. The molecular structure whether cyclic or linear and ionicity determines the stability of Gd-CA. Linear chelates are flexible open chains which do not offer a strong binding to Gd3+. In contrast, the macrocyclic chelates offer a strong binding to Gd3+ by the virtue of being preorganized rigid rings of almost optimal size to cage the gadolinium atom. Non-ionic preparations are also less stable in comparison to the ionic ones as the binding between Gd3+ with the negatively charged carboxyl groups is stronger in comparison to that with amides or alcohol in the non-ionic preparations. According to stability constants and kinetic measurements, the most stable Gd-CM is the ionic-macrocyclic chelate Gd-DOTA and the least stable agents are the non-ionic linear chelates gadodiamide and gadoversetamide. In vivo data confirmed the low stability of non-ionic linear chelates but no significant difference was observed amongst the macrocyclic agents whether ionic (Gd-DOTA) or non-ionic such as Gd-HP-DO3A and Gd-BT-DO3A. The stability of Gd-CA seems to be an important factor in the pathogenesis of the serious complication of nephrogenic systemic fibrosis. Gd-CA of low stability are likely to undergo transmetallation and release free Gd ions that deposit in tissue and attract circulating fibrocytes to initiate the process of fibrosis. No cases of NSF have been observed so far after the exclusive use of the stable macrocyclic Gd-CA

  17. Extracellular gadolinium contrast agents: Differences in stability

    Energy Technology Data Exchange (ETDEWEB)

    Morcos, S.K. [Department of Diagnostic Imaging, Sheffield Teaching Hospitals NHS Foundation Trust, Northern General Hospital, Sheffield S5 7AU (United Kingdom)], E-mail: sameh.morcos@sth.nhs.uk

    2008-05-15

    Extracellular gadolinium contrast agents (Gd-CA) are either linear or macrocyclic chelates available as ionic or non-ionic preparations. The molecular structure whether cyclic or linear and ionicity determines the stability of Gd-CA. Linear chelates are flexible open chains which do not offer a strong binding to Gd{sup 3+}. In contrast, the macrocyclic chelates offer a strong binding to Gd{sup 3+} by the virtue of being preorganized rigid rings of almost optimal size to cage the gadolinium atom. Non-ionic preparations are also less stable in comparison to the ionic ones as the binding between Gd{sup 3+} with the negatively charged carboxyl groups is stronger in comparison to that with amides or alcohol in the non-ionic preparations. According to stability constants and kinetic measurements, the most stable Gd-CM is the ionic-macrocyclic chelate Gd-DOTA and the least stable agents are the non-ionic linear chelates gadodiamide and gadoversetamide. In vivo data confirmed the low stability of non-ionic linear chelates but no significant difference was observed amongst the macrocyclic agents whether ionic (Gd-DOTA) or non-ionic such as Gd-HP-DO3A and Gd-BT-DO3A. The stability of Gd-CA seems to be an important factor in the pathogenesis of the serious complication of nephrogenic systemic fibrosis. Gd-CA of low stability are likely to undergo transmetallation and release free Gd ions that deposit in tissue and attract circulating fibrocytes to initiate the process of fibrosis. No cases of NSF have been observed so far after the exclusive use of the stable macrocyclic Gd-CA.

  18. Compact, CO2-stabilized tuneable laser at 2.05 microns

    CERN Document Server

    Westergaard, Philip G; Henriksen, Martin R; Michieletto, Mattia; Triches, Marco; Lyngsø, Jens K; Hald, Jan

    2016-01-01

    We demonstrate a compact fibre-based laser system at 2.05 microns stabilized to a CO2 transition using frequency modulation spectroscopy of a gas-filled hollow-core fibre. The laser exhibits an absolute frequency accuracy of 5 MHz, a frequency stability noise floor of better than 7 kHz or 5e-11 and is tunable within +/-200 MHz from the molecular resonance frequency while retaining roughly this stability and accuracy.

  19. The Stability of Icosahedral Cluster and the Range of Interaction Potential

    Institute of Scientific and Technical Information of China (English)

    DING Feng; WANG Jin-Lan; SHEN Wei-Feng; WANG Bao-Lin; LI Hui; WANG Guang-Hou

    2001-01-01

    The relation between the stability of icosahedral clusters and the range of interaction potential is discussed.We found that the stability of icosahedral clusters nay decrease with decreasing range of interaction potential. A simple formula about the critical number of icosahedral clusters and the range of interaction potential (M1/3c = A1 + A2r2eff)was proposed. The calculation of the stability of icosahedral fullerence molecular clusters shows that our idea is right.``

  20. Compact, CO2-stabilized tuneable laser at 2.05 microns

    DEFF Research Database (Denmark)

    Westergaard, Philip G.; Thomsen, Jan W.; Henriksen, Martin Romme; Michieletto, Mattia; Triches, Marco; Lyngsø, Jens Kristian; Hald, Jan

    2016-01-01

    We demonstrate a compact fibre-based laser system at 2.05 microns stabilized to a CO2 transition using frequency modulation spectroscopy of a gas-filled hollow-core fibre. The laser exhibits an absolute frequency accuracy of 5 MHz, a frequency stability noise floor of better than 7 kHz or 5......×10−11 and is tunable within ±200 MHz from the molecular resonance frequency while retaining roughly this stability and accuracy....

  1. Colloidal Stability and Thermal Stability of Magnetic Fluids

    OpenAIRE

    I.M. Arefyev; T.A. Arefyeva; Yu.B. Kazakov

    2013-01-01

    Colloidal and thermal stabilities of magnetic fluids define the service life of magneto-liquid equipment. The results of the research into colloidal and thermal stabilities of original synthesized magnetic fluids based on kerosene, siloxane fluid and synthetic hydrocarbon oil are presented. The method of carrying agent substitution was used in the research into colloidal stability. The thermal tests were conducted in the research into thermal stability. The conclusions about the prospects of ...

  2. Rigid Pipelay Curve Stability

    OpenAIRE

    Andersson, Christian

    2014-01-01

    Pipeline installation would generally involve curved sections in the horizontal plane, due to existing subsea infrastructure or natural seabed characteristics. At a small curve radius, the lateral seabed friction could be insufficient providing on-bottom stability of the pipeline. Hence, additional measures like lateral supports, so called turnpoints, may be required. The effect of installing such turnpoints have been studied in this thesis, using a computer software called SIMLA. Both static...

  3. Dynamic Farsighted Stability

    OpenAIRE

    Hannu Vartiainen

    2007-01-01

    We study farsighted stability under the assumption that coalitions may condition actions on the history of the play. vNM stable set over possible play paths is defined with respect to the indirect dominance relation. We show that such dynamic stable set always exists. It is characterized by a generalization of the ultimate uncovered set. In unbounded agenda setting context, the dynamic stable set implements only efficient outcomes if active coalitions form a majority.

  4. Gender and family stability

    OpenAIRE

    Livia Sz. Oláh

    2001-01-01

    The increasing trend of partnership disruption among families with children in recent decades has been accompanied by substantial changes in traditional gender roles in industrialized countries. Yet, relatively little is known about the effects of changing gender relations on family stability in the European context. In this paper, we study such gender influences at the familial and societal level in Sweden and Hungary between the mid-1960s and the early 1990s. We focus on the disruption of t...

  5. LCTF Spectral Parameters Stability

    OpenAIRE

    Pons, Alicia; Peralta, Celia; Campos, Joaquín; Negueruela, Angel I.; Rabal, A.; Martínez, T.

    2009-01-01

    Liquid crystal tunable filters (LCTF) are being widely used as spectral analysis system in different applications, particularly in color imaging and multispectral imaging. This work presents a study on the stability, at short and long terms, of the parameters defining the bandpass function: spectral distribution of transmittance maximum, bandwidth and mean or effective wavelength, λm, calculated according to the Full Wide Half Maximum (FWHM) criterion. Measurements have been made by a direct ...

  6. Einstein universes stabilized

    OpenAIRE

    Scholz, Erhard

    2007-01-01

    The hypothesis that gravitational self-binding energy may be the source for the vacuum energy term of cosmology is studied in a Newtonian Ansatz. For spherical spaces the attractive force of gravitation and the negative pressure of the vacuum energy term form a self stabilizing system under very reasonable restrictions for the parameters, among them a characteristic coefficient \\beta of self energy. In the Weyl geometric approach to cosmological redshift, Einstein-Weyl universes with observat...

  7. Chromium and Genomic Stability

    OpenAIRE

    Wise, Sandra S.; Wise, John Pierce

    2011-01-01

    Many metals serve as micronutrients which protect against genomic instability. Chromium is most abundant in its trivalent and hexavalent forms. Trivalent chromium has historically been considered an essential element, though recent data indicate that while it can have pharmacological effects and value, it is not essential. There are no data indicating that trivalent chromium promotes genomic stability and, instead may promote genomic instability. Hexavalent chromium is widely accepted as high...

  8. Oxidative stability of polyaniline

    Czech Academy of Sciences Publication Activity Database

    Stejskal, Jaroslav; Exnerová, Milena; Morávková, Zuzana; Trchová, Miroslava; Hromádková, Jiřina; Prokeš, J.

    2012-01-01

    Roč. 97, č. 6 (2012), s. 1026-1033. ISSN 0141-3910 R&D Projects: GA ČR GA202/09/1626; GA ČR GAP205/12/0911 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : polyaniline * nanotubes * oxidation stability Subject RIV: BK - Fluid Dynamics Impact factor: 2.770, year: 2012

  9. NET vertical stability

    International Nuclear Information System (INIS)

    The elongated cross-section of the plasma in NET leads to vertical positional instability so that a passive and active stabilizing system is required. The passive action is performed essentially by the segmented first wall, while the active action is performed by two feedback driven toroidal bars. The performance of such a system is presented for a reference case, as well as a sensitivity analysis with respect to some parameters. (author)

  10. NET vertical stability

    International Nuclear Information System (INIS)

    The elongated cross-section of the plasma in NET leads to vertical positional instability so that a passive and active stabilizing system is required. The passive action is performed essentially by the segmented first wall, while the active action is performed by two feedback driven toroidal bars. The performance of such a system is presented here for a reference case, as well as a sensitivity analysis with respect to some parameters

  11. Diffusion Flame Stabilization

    Science.gov (United States)

    Takahashi, Fumiaki; Katta, Viswanath R.

    2007-01-01

    Diffusion flames are commonly used for industrial burners in furnaces and flares. Oxygen/fuel burners are usually diffusion burners, primarily for safety reasons, to prevent flashback and explosion in a potentially dangerous system. Furthermore, in most fires, condensed materials pyrolyze, vaporize, and burn in air as diffusion flames. As a result of the interaction of a diffusion flame with burner or condensed-fuel surfaces, a quenched space is formed, thus leaving a diffusion flame edge, which plays an important role in flame holding in combustion systems and fire spread through condensed fuels. Despite a long history of jet diffusion flame studies, lifting/blowoff mechanisms have not yet been fully understood, compared to those of premixed flames. In this study, the structure and stability of diffusion flames of gaseous hydrocarbon fuels in coflowing air at normal earth gravity have been investigated experimentally and computationally. Measurements of the critical mean jet velocity (U(sub jc)) of methane, ethane, or propane at lifting or blowoff were made as a function of the coflowing air velocity (U(sub a)) using a tube burner (i.d.: 2.87 mm) (Fig. 1, left). By using a computational fluid dynamics code with 33 species and 112 elementary reaction steps, the internal chemical-kinetic structures of the stabilizing region of methane and propane flames were investigated (Fig. 1, right). A peak reactivity spot, i.e., reaction kernel, is formed in the flame stabilizing region due to back-diffusion of heat and radical species against an oxygen-rich incoming flow, thus holding the trailing diffusion flame. The simulated flame base moved downstream under flow conditions close to the measured stability limit.

  12. Properties of Stabilizing Computations

    Directory of Open Access Journals (Sweden)

    Mark Burgin

    2015-04-01

    Full Text Available Models play an important role in the development of computerscience and information technology applications. Turing machine isone of the most popular model of computing devices andcomputations. This model, or more exactly, a family of models,provides means for exploration of capabilities of informationtechnology. However, a Turing machine stops after giving a result.In contrast to this, computers, networks and their software, suchas an operating system, very often work without stopping but givevarious results. There are different modes of such functioning andTuring machines do not provide adequate models for theseprocesses. One of the closest to halting computation isstabilizing computation when the output has to stabilize in orderto become the result of a computational process. Such stabilizingcomputations are modeled by inductive Turing machines. Incomparison with Turing machines, inductive Turing machinesrepresent the next step in the development of computer scienceproviding better models for contemporary computers and computernetworks. At the same time, inductive Turing machines reflectpivotal traits of stabilizing computational processes. In thispaper, we study relations between different modes of inductiveTuring machines functioning. In particular, it is demonstratedthat acceptation by output stabilizing and acceptation by statestabilizing are linguistically equivalent.

  13. Improved roof stabilization technologies

    Energy Technology Data Exchange (ETDEWEB)

    Ebadian, M.A.

    1998-01-01

    Decontamination and decommissioning (D and D) activities require that personnel have access to all areas of structures, some of which are more than 40 years old. In many cases, these structures have remained in a standby condition for up to 10 years; few preventative maintenance activities have been performed on them because of lack of funding or a defined future plan of action. This situation has led to deteriorated building conditions, resulting in potential personnel safety hazards. In addition, leaky roofs allow water to enter the buildings, which can cause the spread of contamination and increase building deterioration, worsening the already unsafe working conditions. To ensure worker safety and facilitate building dismantlement, the assessment of roof stabilization techniques applicable to US Department of Energy (DOE) structures has become an important issue. During Fiscal year 1997 (FY97), a comprehensive reliability-based model for the structural stabilization analysis of roof system in complex structures was developed. The model consists of three major components: a material testing method, a deterministic structural computer model, and a reliability-based optimization, and probabilistic analyses of roof structures can be implemented. Given site-specific needs, this model recommends the most appropriate roof stabilization system. This model will give not only an accurate evaluation of the existing roof system in complex structures, but it will also be a reliable method to aid the decision-making process. This final report includes in its appendix a Users` Manual for the Program of Deterministic and Reliability Analysis of Roof Structures.

  14. Electoral Stability and Rigidity

    CERN Document Server

    Levy, Michael Y

    2016-01-01

    Some argue that political stability is best served through a two-party system. This study refutes this. The author mathematically defines the stability and rigidity of electoral systems comprised of any quantity of electors and parties. In fact, stability is a function of the quantity of electors - i.e., the number of occupied seats at the table. As the number of electors increases, the properties of an electorate are increasingly well resolved, and well described by those of an electorate that is least excessive -- that is to say an electorate that is closest to equilibrium. Further, electoral rigidity is a function of the quantity of parties and their probabilities of representation. An absolutely rigid system admits no fluctuations -- whatever happens to one elector will happen to all electors. As the quantity of parties increases so does the number of party lines, and with it the quantity of alternatives with which to respond to an external stimulus. Rigidity is significant in a social system that places ...

  15. Improved roof stabilization technologies

    International Nuclear Information System (INIS)

    Decontamination and decommissioning (D and D) activities require that personnel have access to all areas of structures, some of which are more than 40 years old. In many cases, these structures have remained in a standby condition for up to 10 years; few preventative maintenance activities have been performed on them because of lack of funding or a defined future plan of action. This situation has led to deteriorated building conditions, resulting in potential personnel safety hazards. In addition, leaky roofs allow water to enter the buildings, which can cause the spread of contamination and increase building deterioration, worsening the already unsafe working conditions. To ensure worker safety and facilitate building dismantlement, the assessment of roof stabilization techniques applicable to US Department of Energy (DOE) structures has become an important issue. During Fiscal year 1997 (FY97), a comprehensive reliability-based model for the structural stabilization analysis of roof system in complex structures was developed. The model consists of three major components: a material testing method, a deterministic structural computer model, and a reliability-based optimization, and probabilistic analyses of roof structures can be implemented. Given site-specific needs, this model recommends the most appropriate roof stabilization system. This model will give not only an accurate evaluation of the existing roof system in complex structures, but it will also be a reliable method to aid the decision-making process. This final report includes in its appendix a Users' Manual for the Program of Deterministic and Reliability Analysis of Roof Structures

  16. Heterotic moduli stabilization

    Energy Technology Data Exchange (ETDEWEB)

    Cicoli, M. [Bologna Univ. (Italy). Dipt. Fisica ed Astronomia; INFN, Bologna (Italy); Adbus Salam ICTP, Trieste (Italy); De Alwis, S. [Adbus Salam ICTP, Trieste (Italy); Colorado Univ., Boulder, CO (United States). UCB 390 Physics Dept.; Westphal, A. [DESY Hamburg (Germany). Theory Group

    2013-04-15

    We perform a systematic analysis of moduli stabilization for weakly coupled heterotic string theory compactified on smooth Calabi-Yau three-folds. We focus on both supersymmetric and supersymmetry breaking vacua of generic (0,2) compactifications obtained by minimising the total (F+D)-term scalar potential. After reviewing how to stabilise all the geometric moduli in a supersymmetric way by including fractional fluxes, non-perturbative and threshold effects, we show that the inclusion of {alpha}' corrections leads to new de Sitter or nearly Minkowski vacua which break supersymmetry spontaneously. The minimum lies at moderately large volumes of all the geometric moduli, at perturbative values of the string coupling and at the right phenomenological value of the GUT gauge coupling. However the structure of the heterotic 3-form flux used for complex structure moduli stabilization does not contain enough freedom to tune the superpotential. This results in the generic prediction of high-scale supersymmetry breaking around the GUT scale. We finally provide a dynamical derivation of anisotropic compactifications with stabilized moduli which allow for perturbative gauge coupling unification around 10{sup 16} GeV.

  17. Vibrational stability of graphene

    Directory of Open Access Journals (Sweden)

    Yangfan Hu

    2013-05-01

    Full Text Available The mechanical stability of graphene as temperature rises is analyzed based on three different self-consistent phonon (SCP models. Compared with three-dimensional (3-D materials, the critical temperature Ti at which instability occurs for graphene is much closer to its melting temperature Tm obtained from Monte Carlo simulation (Ti ≃ 2Tm, K. V. Zakharchenko, A. Fasolino, J. H. Los, and M. I. Katsnelson, J. Phys. Condens. Matter 23, 202202. This suggests that thermal vibration plays a significant role in melting of graphene while melting for 3-D materials is often dominated by topologic defects. This peculiar property of graphene derives from its high structural anisotropy, which is characterized by the vibrational anisotropic coefficient (VAC, defined upon its Lindermann ratios in different directions. For any carbon based material with a graphene-like structure, the VAC value must be smaller than 5.4 to maintain its stability. It is also found that the high VAC value of graphene is responsible for its negative thermal expansion coefficient at low temperature range. We believe that the VAC can be regarded as a new criterion concerning the vibrational stability of any low-dimensional (low-D materials.

  18. Molecular complexes of phenols with DDQ

    Indian Academy of Sciences (India)

    T Vinod Kumar; T Veeraiah; G Venkateshwarlu

    2000-04-01

    Molecular complexes of phenols with DDQ have been studied spectrophotometrically in the temperature range of 10-30°C in a solvent (CHCl3) of low polarity under low donor concentrations. All the complexes exhibit one CT band each in the wavelength region where acceptor and donor do not have any absorption. The complexes are inferred to be of the - type and have y configuration in which the donor molecular orbital encompasses the substituent. The ionization potentials of the donors, the stability constants and thermodynamic parameters of the complexes have been evaluated.

  19. Glycosylation and thermodynamic versus kinetic stability of horseradish peroxidase

    DEFF Research Database (Denmark)

    Tams, J.W.; Welinder, Karen G.

    Glycoprotein stability, glycoprotein unfolding, horseradish peroxidase, thermodynamic stability, kinetik stability......Glycoprotein stability, glycoprotein unfolding, horseradish peroxidase, thermodynamic stability, kinetik stability...

  20. Correlated Flexible Molecular Coding and Molecular Evolvability

    OpenAIRE

    Husimi, Y; Aita, T.; Tabuchi, I.

    2002-01-01

    Evolvability of biopolymers is based on molecular coding. The molecular coding is represented by biopolymer function vs monomeric sequence relationship, that is, a proper fitness landscape on the sequence space. On the other hand, molecular coding is mostly realized by monomeric sequence vs biopolymer structure relationship. We suggest the evolution of evolvability based on flexible or multiplex coding originating from flexible or polymorphic conformation of evolving biopolymers. We report a ...

  1. Temperature-Stabilized Phase Detector

    Science.gov (United States)

    Yeeman, L.

    1985-01-01

    Precise temperature stabilized phase detector for clock signal distribution maintains 100-MHz signal with stability of 5 parts in 10 to the 16th power even for step changes of 20 degrees C in ambient temperature. Stabilization achieved by heating unit to 45 degrees C and maintaining temperature through bridge circuit.

  2. Progress on RNAi-based molecular medicines

    OpenAIRE

    Chen J; Xie JP

    2012-01-01

    Jing Chen, Jianping XieInstitute of Modern Biopharmaceuticals, State Key Laboratory Breeding Base of Ministry of Education Eco-Environment of the Three Gorges Reservoir Region, School of Life Sciences, Southwest University, Chongqing, ChinaAbstract: RNA interference (RNAi) is a promising strategy to suppress the expression of disease-relevant genes and induce post-transcriptional gene silencing. Their simplicity and stability endow RNAi with great advantages in molecular medicine. Several RNA...

  3. Molecular dynamics simulation of expanding infinite matter

    International Nuclear Information System (INIS)

    Multi-fragmentation occurred in an expanding infinite system is studied by using molecular dynamics simulation. To evaluate the secondary decay effect, the time evolution of expanding system is proceeded till all fragments are stabilized completely. The fragment mass distribution from the expansion is compared with a percolation model and the cause of the exponential shape is clarified. The cause of small critical temperature is also discussed. (author)

  4. Arctic Submarine Slope Stability

    Science.gov (United States)

    Winkelmann, D.; Geissler, W.

    2010-12-01

    Submarine landsliding represents aside submarine earthquakes major natural hazard to coastal and sea-floor infrastructure as well as to coastal communities due to their ability to generate large-scale tsunamis with their socio-economic consequences. The investigation of submarine landslides, their conditions and trigger mechanisms, recurrence rates and potential impact remains an important task for the evaluation of risks in coastal management and offshore industrial activities. In the light of a changing globe with warming oceans and rising sea-level accompanied by increasing human population along coasts and enhanced near- and offshore activities, slope stability issues gain more importance than ever before. The Arctic exhibits the most rapid and drastic changes and is predicted to change even faster. Aside rising air temperatures, enhanced inflow of less cooled Atlantic water into the Arctic Ocean reduces sea-ice cover and warms the surroundings. Slope stability is challenged considering large areas of permafrost and hydrates. The Hinlopen/Yermak Megaslide (HYM) north of Svalbard is the first and so far only reported large-scale submarine landslide in the Arctic Ocean. The HYM exhibits the highest headwalls that have been found on siliciclastic margins. With more than 10.000 square kilometer areal extent and app. 2.400 cubic kilometer of involved sedimentary material, it is one of the largest exposed submarine slides worldwide. Geometry and age put this slide in a special position in discussing submarine slope stability on glaciated continental margins. The HYM occurred 30 ka ago, when the global sea-level dropped by app. 50 m within less than one millennium due to rapid onset of global glaciation. It probably caused a tsunami with circum-Arctic impact and wave heights exceeding 130 meters. The HYM affected the slope stability field in its neighbourhood by removal of support. Post-megaslide slope instability as expressed in creeping and smaller-scaled slides are

  5. Moral Hazard and Stability

    DEFF Research Database (Denmark)

    Tumennasan, Norovsambuu

    2014-01-01

    Economists perceive moral hazard as an undesirable problem because it undermines efficiency. Carefully designed contracts can mitigate the moral hazard problem, but this assumes that a team is already formed. This paper demonstrates that these contracts are sometimes the reason why teams do not...... form. Formally, we study the team formation problem in which the agents’ efforts are not verifiable and the size of teams does not exceed quota r . We show that if the team members cannot make transfers, then moral hazard affects stability positively in a large class of games. For example, a stable...

  6. Borehole stability on Yme

    OpenAIRE

    Vikeså, Dan Ole

    2007-01-01

    The main object of this thesis it to perform an in-situ stress and borehole stability evaluation of the wells in the Yme field. The Inversion technique was used find the maximum and minimum horizontal stresses. The stresses were found for the whole well and for the location around each casing shoe. The field was found to be anisotropic. The outcome of the analysis was used together with data form each well to calculate fracture and collapse gradients for the wells. The fracturin...

  7. STABILITY PARAMETERS IN LENTIL

    OpenAIRE

    B TUBA BİÇER; DOĞAN ŞAKAR

    2007-01-01

    Fourteen lentil genotypes were tested for grain yield in Southeastern Anatolia ecological conditions, over our consecutive years to classify these cultivars for yield stability. Seed yield ranged from 1.903 t/ha to 1.367 t/ha. RM76, RM601 and RM152 showed regression coeffi cient above 1.00, but RM76 among these lines was consistently produced the highest yields. The unstable cultivars, RM601 and RM152 had the highest S2 values and high C.V. for grain yield.

  8. Stability of collisional plasma

    International Nuclear Information System (INIS)

    As was shown experimentally, plasma obtained in rough vacuum is especially stable. Based on the simple plasma particle balance equations it was shown that the presence of sources and sinks of plasma particles leads to the undercutting of the natural oscillation spectrum in the ideal plasma. The stabilisation condition obtained indicates that the plasma stability grows as its density increases. The influence of the gas inflow into plasma is considered and it is indicated that a real plasma is stable against small perturbations. (author)

  9. Einstein universes stabilized

    CERN Document Server

    Scholz, Erhard

    2007-01-01

    The hypothesis that gravitational self-binding energy may be the source for the vacuum energy term of cosmology is studied in a Newtonian Ansatz. For spherical spaces the attractive force of gravitation and the negative pressure of the vacuum energy term form a self stabilizing system under very reasonable restrictions for the parameters, among them a characteristic coefficient \\beta of self energy. In the Weyl geometric approach to cosmological redshift, Einstein-Weyl universes with observational restrictions of the curvature parameters are dynamically stable, if \\beta is about 40 % smaller than in the exact Newton Ansatz or if the space geometry is elliptical.

  10. Complementarity and Stability Conditions

    CERN Document Server

    Georgi, Howard

    2016-01-01

    We discuss the issue of complementarity between the confining phase and the Higgs phase for gauge theories in which there are no light particles below the scale of confinement or spontaneous symmetry breaking. We show with a number of examples that even though the low energy effective theories are the same (and trivial), we can sometimes argue that the two phases have different heavy stable particles and thus cannot be complementary. We suggest that such "stability conditions" can be a useful physical check for complementarity.

  11. Nonlinear Hydrodynamic Stability

    International Nuclear Information System (INIS)

    The variational principle of V.I. Arnold [J.Appl.Math.Mech.29, 1002 (1965)] is extended to general ideal magnetohydrodynamics (MHD). This is done using the trick of ''''superdynamics,'''' or the replacement of certain terms in the equations of motion by arbitrary functions. The variational constraint thus introduced leads to a sufficient, and likely necessary, Lyapunov stability criterion. All ideal MHD equilibria with fluid flow, except those with parallel sub-Alfvenic flow, are unstable according to this criterion. The method of superdynamics is extensible to other Hamiltonian systems. copyright 1998 The American Physical Society

  12. Cosmic baldness and stability

    Energy Technology Data Exchange (ETDEWEB)

    Panchapakesan, N.; Lohiya, D.

    1985-04-01

    The stability of the de Sitter metric and the relevance of the initial state of a domain which approaches a de Sitter universe asymptotically are investigated analytically, adapting the one-dimensional wave equation with effective potential derived by Khanal and Panchapakesan (1981), for the perturbations of the de Sitter-Schwarzschild metric, to the de Sitter case. It is demonstrated that initial nonspherical perturbations do not increase exponentially with time but rather decay, the frozen modes exponentially and the backscattered perturbations of finite angular momentum l as t to the -(2l - l). It is concluded that the cosmic horizon is stable and has no hair. 14 references.

  13. Sustainability, Stability, and Resilience

    Directory of Open Access Journals (Sweden)

    Brian Walker

    1997-06-01

    Full Text Available The purpose of this essay is to define and refine the concepts of stability and resilience and to demonstrate their value in understanding the behavior of exploited systems. Some ecological systems display several possible stable states. They may also show a hysteresis effect in which, even after a long time, the state of the system may be partly determined by its history. The concept of resilience depends upon our objectives, the types of disturbances that we anticipate, control measures that are available, and the time scale of interest.

  14. The stability of nanobubbles

    Science.gov (United States)

    Attard, Phil

    2014-04-01

    The experimental evidence for the existence of nanobubbles is summarized. The paradox represented by their stability and the apparent contradiction with the Laplace-Young equation is discussed in detail. A review of surface thermodynamics is given, which shows that nanobubbles are only stable in water super-saturated with air, and also that the surface tension of the water-air interface decreases with increasing super-saturation. Computer simulation evidence for this reduction is reviewed. Experimental measurements showing the reduction in surface tension in the case of nanobubbles are given. The consequences of this novel physical phenomenon are discussed for nanobubbles, as well as more broadly.

  15. STABILITY PARAMETERS IN LENTIL

    Directory of Open Access Journals (Sweden)

    B TUBA BİÇER

    2007-04-01

    Full Text Available Fourteen lentil genotypes were tested for grain yield in Southeastern Anatolia ecological conditions, over our consecutive years to classify these cultivars for yield stability. Seed yield ranged from 1.903 t/ha to 1.367 t/ha. RM76, RM601 and RM152 showed regression coeffi cient above 1.00, but RM76 among these lines was consistently produced the highest yields. The unstable cultivars, RM601 and RM152 had the highest S2 values and high C.V. for grain yield.

  16. Radion cosmology and stabilization

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Sumanta [IUCAA, Ganeshkhind, Pune University Campus, Post Bag 4, Pune (India); SenGupta, Soumitra [Indian Association for the Cultivation of Science, Department of Theoretical Physics, Kolkata (India)

    2014-09-15

    We solve the Einstein equation in five-dimensional space-time for Randall-Sundrum Brane world model with time dependent radion field to study the variation of brane scale factor with time. We have shown that as the radion field decreases with time compactifying the extra dimension, the scale factor increases exponentially with time leading to an inflationary scenario. We have also proposed a time dependent generalization of the Goldberger-Wise moduli stabilization mechanism to explain the time evolution of the radion field to reach a stable value, after which the scale factor on the brane exits from inflationary expansion. (orig.)

  17. Testing Giano spectral stability

    Science.gov (United States)

    Baffa, C.; Giani, E.; Oliva, E.; Biliotti, V.; Origlia, L.; Sozzi, M.; Tozzi, A.

    2012-09-01

    Giano is a high resolution (R'50,000) infrared spectrograph with a near-complete coverage of the 0.95-2.5 microns wavelengths range. It was assembled in Arcetri-INAF (Florence) and is beeing shipped to the its final destination at the TNG telescope (La Palma) We present our measurements of internal wavelength stability of Giano spectra. We are using a new approach which gives both the wavelength and field tilts. We also show the comparison with the usual mono-dimensional approach.

  18. Preparation of Astaxanthin Nanodispersions Using Gelatin-Based Stabilizer Systems

    Directory of Open Access Journals (Sweden)

    Navideh Anarjan

    2014-09-01

    Full Text Available The incorporation of lipophilic nutrients, such as astaxanthin (a fat soluble carotenoid in nanodispersion systems can either increase the water solubility, stability and bioavailability or widen their applications in aqueous food and pharmaceutical formulations. In this research, gelatin and its combinations with sucrose oleate as a small molecular emulsifier, sodium caseinate (SC as a protein and gum Arabic as a polysaccharide were used as stabilizer systems in the formation of astaxanthin nanodispersions via an emulsification-evaporation process. The results indicated that the addition of SC to gelatin in the stabilizer system could increase the chemical stability of astaxanthin nanodispersions significantly, while using a mixture of gelatin and sucrose oleate as a stabilizer led to production of nanodispersions with the smallest particle size (121.4 ± 8.6 nm. It was also shown that a combination of gelatin and gum Arabic could produce optimal astaxanthin nanodispersions in terms of physical stability (minimum polydispersity index (PDI and maximum zeta-potential. This study demonstrated that the mixture of surface active compounds showed higher emulsifying and stabilizing functionality compared to using them individually in the preparation of astaxanthin nanodispersions.

  19. Adaptive molecular convergence: Molecular evolution versus molecular phylogenetics

    OpenAIRE

    Castoe, Todd A.; de Koning, A. P. Jason; Pollock, David D.

    2010-01-01

    Definitive identification of convergent evolution, the acquisition of the same biological trait in unrelated lineages, provides one of the most compelling sources of evidence for natural selection. Although numerous examples of convergent morphological evolution are well known (such as the independent development of wings in birds and mammals), cases of convergent evolution at the molecular-genetic level appear to be quite rare. We recently discovered a remarkable case of convergent molecular...

  20. Molecular Imprinting Fibrous Membranes of Poly(acrylonitrile-co-acrylic acid) Prepared by Electrospinning

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    @@ Introduction Over the past few decades, molecular imprinting has been described as a technology for preparing "molecular doors" which can be matched to "template keys". It has been found to be a simple and effective approach to introduce specific recognition sites into synthetic polymers, namely, to create molecular imprinting polymers[1-4]. Remarkable features such as stability,ease of preparation and low cost, have made molecular imprinting polymers particularly attractive in chemical sensors, catalysis, drug delivery, and dedicated separations.

  1. Molecular sensors and molecular logic gates

    International Nuclear Information System (INIS)

    Full text: The rapid grow of nanotechnology field extended the concept of a macroscopic device to the molecular level. Because of this reason the design and synthesis of (supra)-molecular species capable of mimicking the functions of macroscopic devices are currently of great interest. Molecular devices operate via electronic and/or nuclear rearrangements and, like macroscopic devices, need energy to operate and communicate between their elements. The energy needed to make a device work can be supplied as chemical energy, electrical energy, or light. Luminescence is one of the most useful techniques to monitor the operation of molecular-level devices. This fact determinates the synthesis of novel fluorescence compounds as a considerable and inseparable part of nanoscience development. Further miniaturization of semiconductors in electronic field reaches their limit. Therefore the design and construction of molecular systems capable of performing complex logic functions is of great scientific interest now. In semiconductor devices the logic gates work using binary logic, where the signals are encoded as 0 and 1 (low and high current). This process is executable on molecular level by several ways, but the most common are based on the optical properties of the molecule switches encoding the low and high concentrations of the input guest molecules and the output fluorescent intensities with binary 0 and 1 respectively. The first proposal to execute logic operations at the molecular level was made in 1988, but the field developed only five years later when the analogy between molecular switches and logic gates was experimentally demonstrated by de Silva. There are seven basic logic gates: AND, OR, XOR, NOT, NAND, NOR and XNOR and all of them were achieved by molecules, the fluorescence switching as well. key words: fluorescence, molecular sensors, molecular logic gates

  2. Radiolytic stabilization of industrial poly(methyl methacrylate)

    International Nuclear Information System (INIS)

    Poly(methyl methacrylate), PMMA, Acrigel, a Brazilian polymer, is used in the manufacture of medical supplies sterilisable by ionizing radiation. However, when PMMA is gamma-irradiated it undergoes main chain scissions, which promote molecular degradation causing reduction in its physical properties. Therefore, radiolytic stabilization of PMMA is important for to become it commercially radio sterilisable. In this work we investigated the radiolytic stabilization of PMMA by using HALS (Hindered Amine Light Stabilizer) additive, commercially used for photo and thermo oxidative stabilization of polymers. The investigation of the radiation-induced main chain scissions was carried out by viscometric method. The additive added to the polymer system at 0.3 % w/w promotes a molecular radioprotection of 61%. That means a reduction of G value (scissions/100 eV) from 2.6 to 1.0. In addition, the glassy transition temperature (Tg) of PMMA (no additive), significantly changed by radiation, does not change when PMMA (with additive) is irradiated. TGA analysis showed that the additive promotes thermal stability to the system, increasing decomposition temperature of PMMA. Spectroscopy analysis, FT-IR and RMN (1H), showed that the radioprotector additive added to the system does not change the PMMA structure. Analysis on mechanical (tensile strength and elongation at break) and optical (yellowness index and refractive index) properties showed a good influence of the additive on polymer system. (author)

  3. Correlation of annealing with chemical stability in lyophilized pharmaceutical glasses.

    Science.gov (United States)

    Luthra, Suman A; Hodge, Ian M; Utz, Marcel; Pikal, Michael J

    2008-12-01

    This research constitutes a thorough study of the relationship between the chemical stability, aging state and global molecular motion on the one hand, and microscopic local mobility in multi-component systems on the other hand. The objective of the present work was to determine whether annealing a glass below T(g) affects its chemical stability and determine if the rate of chemical degradation couples with global relaxation times determined using calorimetery, and/or with T(1) and T(1rho) relaxation times measured using ssNMR. Model compounds chosen for this research were lyophilized aspartame/sucrose and aspartame/trehalose (1:10 w/w) formulations. The chemical degradation was assessed at various temperatures using high-performance liquid chromatography (HPLC) to determine the impact of annealing on chemical stability. The rate constant for chemical degradation was estimated using stretched time kinetics. The results support the hypothesis that thermal history affects the molecular mobility required for structural relaxation and such effect is critical for chemical stability, that is, a stabilization effect upon annealing is observed. PMID:18481306

  4. Stability of phantom wormholes

    International Nuclear Information System (INIS)

    It has recently been shown that traversable wormholes may be supported by phantom energy. In this work phantom wormhole geometries are modeled by matching an interior traversable wormhole solution, governed by the equation of state p=ωρ with ω<-1, to an exterior vacuum spacetime at a finite junction interface. The stability analysis of these phantom wormholes to linearized spherically symmetric perturbations about static equilibrium solutions is carried out. A master equation dictating the stability regions is deduced, and by separating the cases of a positive and a negative surface energy density, it is found that the respective stable equilibrium configurations may be increased by strategically varying the wormhole throat radius. The first model considered, in the absence of a thin shell, is that of an asymptotically flat phantom wormhole spacetime. The second model constructed is that of an isotropic pressure phantom wormhole, which is of particular interest, as the notion of phantom energy is that of a spatially homogeneous cosmic fluid, although it may be extended to inhomogeneous spherically symmetric spacetimes

  5. Gender and family stability

    Directory of Open Access Journals (Sweden)

    2001-02-01

    Full Text Available The increasing trend of partnership disruption among families with children in recent decades has been accompanied by substantial changes in traditional gender roles in industrialized countries. Yet, relatively little is known about the effects of changing gender relations on family stability in the European context. In this paper, we study such gender influences at the familial and societal level in Sweden and Hungary between the mid-1960s and the early 1990s. We focus on the disruption of the first parental union (i.e. the union in which a couple's first child was born. Our analysis is based on data extracted from the Swedish and Hungarian Fertility and Family Surveys of 1992/93. We use the method of hazard regression. The results suggest (i that the establishment of the dual-earner family model influences family stability only if it is accompanied by some changes in traditional gender relations within the family, and (ii that women's and men's labor-market behavior have different effects in spite of the relatively long history of women's (also mothers' labor-force participation in both Sweden and Hungary.

  6. Foam stability in microgravity

    Science.gov (United States)

    Vandewalle, N.; Caps, H.; Delon, G.; Saint-Jalmes, A.; Rio, E.; Saulnier, L.; Adler, M.; Biance, A. L.; Pitois, O.; Cohen Addad, S.; Hohler, R.; Weaire, D.; Hutzler, S.; Langevin, D.

    2011-12-01

    Within the context of the ESA FOAM project, we have studied the stability of aqueous and non-aqueous foams both on Earth and in microgravity. Foams are dispersions of gas into liquid or solid. On Earth, the lifetime of a foam is limited by the free drainage. By drainage, we are referring to the irreversible flow of liquid through the foam (leading to the accumulation of liquid at the foam bottom, and to a global liquid content decreases within the foam). When the liquid films become thinner, they eventually break, and the foam collapses. In microgravity, this process is no more present and foams containing large amounts of liquid can be studied for longer time. While the difference between foaming and not-foaming solutions is clear, the case of slightly-foaming solutions is more complicated. On Earth, such mixtures are observed to produce unstable froth for a couple of seconds. However, these latter solutions may produce foam in microgravity. We have studied both configurations for different solutions composed of common surfactant, proteins, anti-foaming agents or silicon oil. Surprising results have been obtained, emphasizing the role played by gravity on the foam stabilization process.

  7. Foam stability in microgravity

    International Nuclear Information System (INIS)

    Within the context of the ESA FOAM project, we have studied the stability of aqueous and non-aqueous foams both on Earth and in microgravity. Foams are dispersions of gas into liquid or solid. On Earth, the lifetime of a foam is limited by the free drainage. By drainage, we are referring to the irreversible flow of liquid through the foam (leading to the accumulation of liquid at the foam bottom, and to a global liquid content decreases within the foam). When the liquid films become thinner, they eventually break, and the foam collapses. In microgravity, this process is no more present and foams containing large amounts of liquid can be studied for longer time. While the difference between foaming and not-foaming solutions is clear, the case of slightly-foaming solutions is more complicated. On Earth, such mixtures are observed to produce unstable froth for a couple of seconds. However, these latter solutions may produce foam in microgravity. We have studied both configurations for different solutions composed of common surfactant, proteins, anti-foaming agents or silicon oil. Surprising results have been obtained, emphasizing the role played by gravity on the foam stabilization process.

  8. Molecular energetics in the capsomere of virus-like particle revealed by molecular dynamics simulations.

    Science.gov (United States)

    Zhang, Lin; Tang, Ronghong; Bai, Shu; Connors, Natalie K; Lua, Linda H L; Chuan, Yap P; Middelberg, Anton P J; Sun, Yan

    2013-05-01

    Virus-like particles (VLPs) are highly organized nanoparticles that have great potential in vaccinology, gene therapy, drug delivery, and materials science. However, the application of VLPs is hindered by obstacles in their design and production due to low efficiency of self-assembly. In the present study, all-atom (AA) molecular dynamics (MD) simulations coupled with the molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) method are utilized to examine the molecular interactions in the capsomere of a murine polyomavirus (MPV) VLP. It is found that both low ionic strength and the intracapsomere disulfide bonds are favorable for maintaining a stable capsomere. Simulation results examining the effects of solution conditions on the stabilization of a capsomere were verified by calorimetry experiments. Simulation results of free energy decomposition indicate that hydrophobic interaction is favorable for the formation of a capsomere, whereas electrostatic interaction is unfavorable. With increasing ionic strength, the dominant interaction for the stabilization of a capsomere changes from hydrophobic to electrostatic. By comprehensive analyses, the key amino acid residues (hot spots) in VP1 protein aiding formation of a capsomere in different solution conditions have been identified. These results provide molecular insights into the stabilization of building blocks for VLP and are expected to have implications in their partitioning between the correct and off-pathway reactions in VLP assembly. PMID:23586433

  9. Theoretical and experimental studies of the stability of drug-drug interact.

    Science.gov (United States)

    Soares, Monica F R; Alves, Lariza D S; Nadvorny, Daniela; Soares-Sobrinho, José L; Rolim-Neto, Pedro J

    2016-11-01

    Several factors can intervene in the molecular properties and consequently in the stability of drugs. The molecular complexes formation often occur due to favor the formation of hydrogen bonds, leading the system to configuration more energy stable. This work we aim to investigate through theoretical and experimental methods the relation between stability and properties of molecular complexes the molecular complex formed between the drugs, efavirenz (EFV), lamivudine (3TC) and zidovudine (AZT). With this study was possible determining the most stable complex formed between the compounds evaluated. In addition the energy and structural properties of the complex formed in relation to its individual components allowed us to evaluate the stability of the same. PMID:27267283

  10. Advancement of Molecular Morphology

    Institute of Scientific and Technical Information of China (English)

    顾江

    2004-01-01

    @@ Molecular morphology is a new discipline of medical science that studies morphology at the molecular level. This includes the investigation of occurrence and distribution of proteins, peptides, DNA and RNA sequences at the tissue, cellular, and ultrastructural levels.

  11. Investigation of nuclear multifragmentation using molecular dynamics and restructured aggregation

    International Nuclear Information System (INIS)

    We study the stability of excited 197 Au nuclei with respect to multifragmentation. For that we use a dynamical simulation based on molecular dynamics and restructured aggregation. A particular attention is paid to check the stability of the ground state nuclei generated by the simulation. Four kinds of excitations are considered: heat, compression, rotation and a geometrical instability created when a projectile drills a hole in a 197 Au nucleus

  12. Molecular machines: stimulation of cation motion in molecular switches

    International Nuclear Information System (INIS)

    The theoretical aspects of the mechanism of the motion of cations and ligands in molecular machines referred to as redox switches are presented. The interrelated properties of cations - the energetic, electrochemical, spectral, and magnetic properties; their propensity to form either covalent or ionic bonds; and the relative softness and hardness of cations and ligands - stimulate molecular motion. These properties determine the thermal stability and stability to destruction caused by electrochemical processes and, eventually, the maximal number of transformation cycles. The maximal efficiency of redox switches is attained when the redox reaction involves a cation with a half-filled (d5, f7) or complete (d10, f14) electronic shell. The role of the Jahn-Teller effect is considered: it is responsible for geometry distortion, which stimulates cation motion. The properties of nd- and 4f-block cations are compared from the standpoint of their use for designing redox switches. In switches constructed on the basis of supramolecular compounds containing hard and soft moieties, softer cations (Fe2+, Co2+, Cu+, etc.) prefer to coordinate to soft ligands and harder cations (Fe3+, Co3+, Cu2+, etc.) prefer to coordinate to hard ligands. A cation moves due to the soft-hard change of its coordination sphere in the course of the redox reaction. Design of redox switches based on solid compounds with a cation in mixed oxidation state is shown to be promising. Cations can change their oxidation state with a change in temperature or pressure. The possibility of designing magnetic switches is considered

  13. Nonlinear waves and solitons in molecular clouds

    Science.gov (United States)

    Adams, Fred C.; Fatuzzo, Marco

    1993-01-01

    We begin a study of nonlinear wave phenomena in molecular clouds. These clouds exhibit highly nonlinear structure that is often described in terms of 'clumps' and 'filaments' which are bouncing around, twisting, and colliding within the cloud. These clouds are important because they ultimately produce the initial conditions for the star formation process. Our motivation is to explore the possibility that solitons (i.e., spatially localized, single-hump wave entities which often exhibit remarkable stability) can live in these molecular clouds and produce their observed structure. In this paper we focus on the case of one spatial dimension, and we show that a rich variety of nonlinear waves can exist in molecular cloud fluid systems (where self-gravity is included). We show that in the absence of magnetic fields no true soliton solutions are allowed, although highly nonlinear waves (whose crests become widely spaced and thus soliton-like) do exist. For clouds with embedded magnetic fields, we derive a model equation which describes the behavior of wave phenomena; this model equation allows solutions which correspond to nonlinear waves, solitons, and topological solitons. We briefly consider the stability of these wave entities and discuss the possible role they play in molecular cloud dynamics.

  14. Basic molecular spectroscopy

    CERN Document Server

    Gorry, PA

    1985-01-01

    BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

  15. Polymer friction Molecular Dynamics

    OpenAIRE

    Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

    2010-01-01

    We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to ...

  16. Cardiovascular molecular MR imaging

    OpenAIRE

    Lamb, H J; van der Meer, R. W.; Roos, A. (Anna); Bax, J J

    2007-01-01

    Introduction Cardiovascular molecular imaging is a rapidly evolving field of research, aiming to image and quantify molecular and cellular targets in vivo. MR imaging has some inherent properties that make it very suitable for cardiovascular molecular imaging. Until now, only a limited number of studies have been published on cardiovascular molecular imaging using MR imaging. Review In the current review, MR techniques that have already shown potential are discussed. Metabolic MR imaging can ...

  17. Black Molecular Adsorber Coatings for Spaceflight Applications

    Science.gov (United States)

    Abraham, Nithin Susan; Hasegawa, Mark Makoto; Straka, Sharon A.

    2014-01-01

    The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

  18. MONETARY STABILITY VERSUS FINANCIAL STABILITY IN ADJUSTING THE REAL ECONOMY

    Directory of Open Access Journals (Sweden)

    Strezariu Iulia Ana-Maria

    2010-12-01

    Full Text Available Nowadays, in the economic theory and practice, theres commonly held idea that the primary objective of monetary policy should be price stability. However, the possibility of achieving this goal depends on the development and stability of the financial system. Even though financial stability represents a prerequisite for reaching the objective of price stability, the relationship manifests itself in reverse also. In the long term, the two objectives support and reinforce each other, but in the short term, there may occur certain incompatibilities, thus resulting in the central banks dilemma of abandoning one in favor of the other. This paper aims to investigate precisely the circumstances in which the policies pursued to ensure price stability can cause or worsen financial stability.

  19. Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

    CERN Document Server

    Lin, Lin; Shao, Sihong

    2013-01-01

    We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.

  20. Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Lin Lin

    2013-12-01

    Full Text Available We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory.

  1. Physical Chemistry of Molecular

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Established in 2009, the group consists of six researchers and more than 70 research assistants and graduate students from the CAS Key Laboratory of Molecular Nanostructures and Nanotechnologies at the CAS Institute of Chemistry.Its research focuses on the physical chemistry involved in molecular assembly, molecular nanostructures, functional nanomaterials and conceptual nano-devices.

  2. Molecular Graphics and Chemistry.

    Science.gov (United States)

    Weber, Jacques; And Others

    1992-01-01

    Explains molecular graphics, i.e., the application of computer graphics techniques to investigate molecular structure, function, and interaction. Structural models and molecular surfaces are discussed, and a theoretical model that can be used for the evaluation of intermolecular interaction energies for organometallics is described. (45…

  3. Colloidal Stability and Thermal Stability of Magnetic Fluids

    Directory of Open Access Journals (Sweden)

    I.M. Arefyev

    2013-12-01

    Full Text Available Colloidal and thermal stabilities of magnetic fluids define the service life of magneto-liquid equipment. The results of the research into colloidal and thermal stabilities of original synthesized magnetic fluids based on kerosene, siloxane fluid and synthetic hydrocarbon oil are presented. The method of carrying agent substitution was used in the research into colloidal stability. The thermal tests were conducted in the research into thermal stability. The conclusions about the prospects of synthesized magnetic fluids using in technical equipment are made on the basis of received experimental data.

  4. Linearity stabilizes discrete breathers

    Indian Academy of Sciences (India)

    T R Krishna Mohan; Surajit Sen

    2011-11-01

    The study of the dynamics of 1D chains with both harmonic and nonlinear interactions, as in the Fermi–Pasta–Ulam (FPU) and related problems, has played a central role in efforts to identify the broad consequences of nonlinearity in these systems. Here we study the dynamics of highly localized excitations, or discrete breathers, which are known to be initiated by the quasistatic stretching of bonds between adjacent particles. We show via dynamical simulations that acoustic waves introduced by the harmonic term stabilize the discrete breather by suppressing the breather’s tendency to delocalize and disperse. We conclude that the harmonic term, and hence acoustic waves, are essential for the existence of localized breathers in these systems.

  5. IMPROVED ROOF STABILIZATION TECHNOLOGIES

    International Nuclear Information System (INIS)

    Many U.S. Department of Energy (DOE) remediation sites have performed roof repair and roof replacement to stabilize facilities prior to performing deactivation and decommissioning (D and D) activities. This project will review the decision criteria used by these DOE sites, along with the type of repair system used for each different roof type. Based on this information, along with that compiled from roofing experts, a decision-making tool will be generated to aid in selecting the proper roof repair systems. Where appropriate, innovative technologies will be reviewed and applied to the decision-making tool to determine their applicability. Based on the results, applied research and development will be conducted to develop a method to repair these existing roofing systems, while providing protection for the D and D worker in a cost-efficient manner

  6. Oligopoly and stability

    International Nuclear Information System (INIS)

    In this paper, the so called Theocharis-Cournot problem is reconsidered. It concerns the relation between oligopoly and perfect competition, in particular the destabilization of Cournot equilibrium when the number of competitors increases. Using a CES production function where one input, capital, is fixed during periods of investment, a mixed short/long run market dynamics is set up. In the short run, with capital fixed, there is a capacity limit for production possibilities, whereas, at moments of capital renewal there are constant returns to scale. In this setting the local stability of Cournot equilibrium is reconsidered. It is demonstrated that if no more than two firms reinvest in the same time period, and the wage rate is not too high, then the Cournot equilibrium is stable.

  7. IMPROVED ROOF STABILIZATION TECHNOLOGIES

    Energy Technology Data Exchange (ETDEWEB)

    M.A. Ebadian, Ph.D.

    1999-01-01

    Many U.S. Department of Energy (DOE) remediation sites have performed roof repair and roof replacement to stabilize facilities prior to performing deactivation and decommissioning (D&D) activities. This project will review the decision criteria used by these DOE sites, along with the type of repair system used for each different roof type. Based on this information, along with that compiled from roofing experts, a decision-making tool will be generated to aid in selecting the proper roof repair systems. Where appropriate, innovative technologies will be reviewed and applied to the decision-making tool to determine their applicability. Based on the results, applied research and development will be conducted to develop a method to repair these existing roofing systems, while providing protection for the D and D worker in a cost-efficient manner.

  8. Profitability stabilizing global climate

    International Nuclear Information System (INIS)

    The uncertainties about climate change are irrelevant to policy as the actions needed to abate CO2 emissions should be taken anyway to save money. Thus taking out a 'climatic insurance policy' is a good buy. Using modern energy-efficient techniques to achieve the Toronto target of a 20% cut in CO2 emissions would save the US about 200 billion dollars a year. Market failures have left cheap efficiency seriously under-bought at present prices. The fuel-saving technologies, that can stabilize global climate also provide unchanged services. Modern abatements can be largely achieved by existing institutions, with the present framework of free choice and free enterprise. Advanced resource efficiency can simultaneously reduce other hazards too, such as nuclear proliferation. A modest degree of adaptation to same climate change may be inevitable. The abatement options are essential to sustainable global development and increased equity. What is needed is better and faster technology transfer to the policymakers. 14 refs

  9. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...... dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... and physics. This edition includes a new chapter on the useful effects of fast vibrations and many new exercise problems. Written for: Students in mechanical or structural engineering. Keywords: Nonlinear Vibrations, Bifurcations, Chaotic Vibrations, Vibrations and Stability....

  10. Neurons of the Dentate Molecular Layer in the Rabbit Hippocampus

    OpenAIRE

    Sancho-Bielsa, Francisco J.; Navarro-López, Juan D.; Gregori Alonso-Llosa; Asunción Molowny; Xavier Ponsoda; Javier Yajeya; Carlos López-García

    2012-01-01

    The molecular layer of the dentate gyrus appears as the main entrance gate for information into the hippocampus, i.e., where the perforant path axons from the entorhinal cortex synapse onto the spines and dendrites of granule cells. A few dispersed neuronal somata appear intermingled in between and probably control the flow of information in this area. In rabbits, the number of neurons in the molecular layer increases in the first week of postnatal life and then stabilizes to appear permanent...

  11. First-principles modelling of molecular single-electron transistors

    OpenAIRE

    Stokbro, Kurt

    2010-01-01

    We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the environment is described by a continuum model, and the interaction between the molecule and the environment are included through the Poisson equation. The model is used to calculate the charge stability diagrams of a benzene and C$_{60}$ molecular single-elect...

  12. Stability Analysis of Hybrid ALOHA

    Directory of Open Access Journals (Sweden)

    Wang Huahui

    2010-01-01

    Full Text Available We perform stability analysis of a recently proposed MAC protocol, hybrid ALOHA, based on the multipacket reception (MPR model. Hybrid ALOHA distinguishes from conventional slotted ALOHA by allowing conditional collision-free channel estimation and simultaneous transmissions, and hence improves the MPR capability of the system. The stability analysis of the two-user case ( has been conducted in our previous work. In this paper, we study the stability region of hybrid ALOHA for the general N-user ( system. By using the method of stochastic dominance and mathematical induction, we obtain the sufficient condition for the stability of hybrid ALOHA. As an illustration, we characterize the stability inner bounds for the case. In this particular situation, the results are derived by solving a nonhomogeneous Riemann-Hilbert problem. Potentially, the mathematical tools used in this paper can be exploited for obtaining closed-form results in stability analysis of wireless networks.

  13. Stability of Polymer Solar Cells

    OpenAIRE

    Jørgensen, Mikkel; Norrman, Kion; Gevorgyan, Suren A.; Tromholt, Thomas; Andreasen, Birgitta; Krebs, Frederik C.

    2011-01-01

    Organic photovoltaics (OPVs) evolve in an exponential manner in the two key areas of efficiency and stability. The power conversion efficiency (PCE) has in the last decade been increased by almost a factor of ten approaching 10%. A main concern has been the stability that was previously measured in minutes, but can now, in favorable circumstances, exceed many thousands of hours. This astonishing achievement is the subject of this article, which reviews the developments in stability/degradatio...

  14. Superconductor stability 90: A review

    International Nuclear Information System (INIS)

    This paper reviews some recent developments in the field of stability of superconductors. The main topics dealt with are hydrodynamic phenomena in cable-in-conduit superconductors, namely, multiple stability, quench pressure, thermal expulsion, and thermal hydraulic quenchback, traveling normal zones in large, composite conductors, such as those intended for SMES, and the stability of vapor-cooled leads made of high-temperature superconductors. 31 refs., 5 figs

  15. Bacterial Diversity Stabilizes Community Productivity

    OpenAIRE

    Eisenhauer, Nico; Scheu, Stefan; Jousset, Alexandre

    2012-01-01

    Background: Stability is a crucial ecosystem feature gaining particular importance in face of increasing anthropogenic stressors. Biodiversity is considered to be a driving biotic force maintaining stability, and in this study we investigate how different indices of biodiversity affect the stability of communities in varied abiotic (composition of available resources) and biotic (invasion) contexts. Methodology/Principal Findings: We set up microbial microcosms to study the effects of geno...

  16. Stability problems in hyperinflation models

    OpenAIRE

    Zink, Helmut

    1993-01-01

    Traditional monetary models of hyperinflation suffer from severe stability problems: equilibria with realistic comparative-static properties are unstable while those with unrealistic comparative statics are stable. In the present paper I develop a model of hyperinflation which is based on an analysis of firms' payment behavior and which uses a weaker concept of stability. The stability properties of this model are consistent with the empirical evidence.

  17. Engineering molecular machines

    Science.gov (United States)

    Erman, Burak

    2016-04-01

    Biological molecular motors use chemical energy, mostly in the form of ATP hydrolysis, and convert it to mechanical energy. Correlated thermal fluctuations are essential for the function of a molecular machine and it is the hydrolysis of ATP that modifies the correlated fluctuations of the system. Correlations are consequences of the molecular architecture of the protein. The idea that synthetic molecular machines may be constructed by designing the proper molecular architecture is challenging. In their paper, Sarkar et al (2016 New J. Phys. 18 043006) propose a synthetic molecular motor based on the coarse grained elastic network model of proteins and show by numerical simulations that motor function is realized, ranging from deterministic to thermal, depending on temperature. This work opens up a new range of possibilities of molecular architecture based engine design.

  18. Protein stability and enzyme activity at extreme biological temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Feller, Georges, E-mail: gfeller@ulg.ac.b [Laboratory of Biochemistry, Centre for Protein Engineering, Institute of Chemistry B6a, University of Liege, B-4000 Liege (Belgium)

    2010-08-18

    Psychrophilic microorganisms thrive in permanently cold environments, even at subzero temperatures. To maintain metabolic rates compatible with sustained life, they have improved the dynamics of their protein structures, thereby enabling appropriate molecular motions required for biological activity at low temperatures. As a consequence of this structural flexibility, psychrophilic proteins are unstable and heat-labile. In the upper range of biological temperatures, thermophiles and hyperthermophiles grow at temperatures > 100 {sup 0}C and synthesize ultra-stable proteins. However, thermophilic enzymes are nearly inactive at room temperature as a result of their compactness and rigidity. At the molecular level, both types of extremophilic proteins have adapted the same structural factors, but in opposite directions, to address either activity at low temperatures or stability in hot environments. A model based on folding funnels is proposed accounting for the stability-activity relationships in extremophilic proteins. (topical review)

  19. Development of a tunable narrow-linewidth CO2 laser for molecular laser isotope separation

    International Nuclear Information System (INIS)

    We have developed a tunable narrow-linewidth CO2 laser which is used for the molecular laser isotope separation. Tuning characteristics, output energy, and frequency stability are presented together with a new technique for finely shifting the frequency. (author)

  20. Stability performance of the SBWR

    International Nuclear Information System (INIS)

    The stability of boiling water reactors (BWRs) has been a consideration of designers, operators, and regulators since the start-up of early BWRs. Recently, instability phenomena of two different modes (corewide oscillations and regional oscillations) were observed in several BWR plants. These raised additional concerns related to BWR stability. For the simplified BWR (SBWR) design, the approach is to eliminate instability as a concern by assuring a large margin to the stability limits. A conservative set of stability criteria (core decay ratio ≤ 0.4 and channel decay ratio ≤ 0.3 for all expected steady-state operating conditions and moderate frequency transients) is imposed on the SBWR design. During the initial SBWR design, engineering judgment based on operating experience was relied on to select plant parameters that have significant effects on reactor stability. A comparison between the SBWR design and an operating BWR, which had stability test data available, to show that the SBWR design is thermal-hydraulically stable was performed to illustrate this process. After the design was selected, stability analysis was performed to confirm whether the stability criteria had been met. Several iterations were required to obtain the optimal SBWR design. This paper presents a qualitative comparison between the SBWR design and an operating BWR, and the SBWR stability performance as analyzed by a frequency domain code and a three-dimensional thermal-hydraulic code, TRACG

  1. Stabilization Mechanisms of Water-in-Crude Oil Emulsions

    Science.gov (United States)

    Nour, Abdurahman H.; Suliman, A.; Hadow, Mahmmoud M.

    During the lifting and production of crude oil, water/oil emulsions are created. They are stabilized by asphaltenes and resins which are colloidally dispersed in the crude oil. Asphaltenes consist mainly of polar heterocompounds. It is known that they decrease the interfacial tension between oil and water and form stable interfacial films. Both effects favour the formation and stabilization of emulsions. Resins are complex high-molecular-weight compounds that are not soluble in ethylacetate, but are soluble in n-heptane. Their interfacial activity is less than that of asphaltenes. The role of resins in stabilizing emulsions has also been debated in literature. This study reports the results of experimental investigation of various factors affecting the stability of emulsions which are considered to be undesirable for a number of reasons, including both up-stream and down-stream operation in the petroleum industry. It was found that, the (R/A) ratio affects the emulsion and dispersion stabilities. High resin/asphaltene ratios decrease the emulsion stability.

  2. An Adaptive Deadbeat Stabilizer for Power System Dynamic Stability

    OpenAIRE

    V. Rajkumar

    1989-01-01

    This paper discusses an adaptive deadbeat stabilizer to improve power system damping. The method involves normalized recursive least squares estimation to yield a reduced order state space model of the power system. This reduced order model is used to design the required deadbeat stabilizer recursively, along with an adaptive observer to estimate the unknown states.

  3. Color stability of model polyurethanes with covalently bound stabilizers

    Czech Academy of Sciences Publication Activity Database

    Podešva, Jiří; Špaček, V.; Kovářová, Jana; Spěváček, Jiří

    Belgrade: Materials Research Society of Serbia , 2012 - (Uskoković, D.). s. 21 [Annual Conference YUCOMAT 2012 /14./. 03.09.2012-07.09.2012, Herceg Novi] R&D Projects: GA MPO FR-TI2/338 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : color stability * polyurethane * stabilizer Subject RIV: CD - Macromolecular Chemistry

  4. Polymer Stabilized Nanosuspensions Formed via Flash Nanoprecipitation: Nanoparticle Formation, Formulation, and Stability

    Science.gov (United States)

    Zhu, ZhengXi

    molecular weight of the polymers and pH were also studied. Chitosan and PLGA-b-PEG best stabilized the beta-carotene nanoparticles. Solubility of the hydrophobic drug solute in the aqueous mixture was considered to dominate the nanoparticle stability (i.e., size and morphology) in terms of Ostwald ripening and recrystallization. The lower solubility the drug is of, the greater stability the nanoparticles have. Chemically bonding drug compounds with cleavable hydrophobic moieties to form prodrugs were used to enhance their hydrophobicity and thus the nanoparticle stability. It opened a generic strategy to enhance the stability of nanoparticles formed via FNP. beta-carotene, paclitaxel, paclitaxel prodrug, betulin, hydrocortisone, and hydrocortisone prodrug as the drugs were studied. Solubility parameter (delta), and octanol/water partition coefficients (LogP), provide hydrophobicity indicators for the compounds. LogP showed a good correlation with the nanoparticle stability. An empirical rule was built to conveniently predict particle stability for randomly selected drugs. To optimize the process conditions, two-stream confined impinging jet mixer (CIJ) and four-stream confined vortex jet mixer were used. The particle size was studied by varying drug and polymer concentrations, and flow rate (corresponding to Reynolds number (Re)). To extend the FNP technique, this dissertation demonstrated successful creation of stabilized nanoparticles by integrating an in-situ reactive coupling of a hydrophilic polymer block with a hydrophobic one with FNP. The kinetics of the fast coupling reaction was studied. This dissertation also introduced polyelectrolytes (i.e., epsilon-polylysine, poly(ethylene imine), and chitosan) into FNP to electrosterically stabilize nanoparticles.

  5. Cooee bitumen II: Stability of linear asphaltene nanoaggregates

    OpenAIRE

    Lemarchand, Claire,; Schrøder, Thomas; Dyre, J.C.; Hansen, Jesper Schmidt

    2014-01-01

    Asphaltene and smaller aromatic molecules tend to form linear nanoaggregates in bitumen. Over the years bitumen undergoes chemical aging and during this process, the size of the nanoaggregate increases. This increase is associated with an increase in viscosity and brittleness of the bitumen, eventually leading to road deterioration. This paper focuses on understanding the mechanisms behind nanoaggregate size and stability. We used molecular dynamics simulations to quantify the probability of ...

  6. Stability of hydrocarbons at deep Earth pressures and temperatures

    OpenAIRE

    Spanu, Leonardo; Donadio, Davide; Hohl, Detlef; Schwegler, Eric; Galli, Giulia

    2011-01-01

    Determining the thermochemical properties of hydrocarbons (HCs) at high pressure and temperature is a key step toward understanding carbon reservoirs and fluxes in the deep Earth. The stability of carbon-hydrogen systems at depths greater than a few thousand meters is poorly understood and the extent of abiogenic HCs in the Earth mantle remains controversial. We report ab initio molecular dynamics simulations and free energy calculations aimed at investigating the formation of higher HCs from...

  7. Carbon Nanotube Based Molecular Electronics

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1998-01-01

    Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

  8. Molecular mobility in glassy dispersions

    Science.gov (United States)

    Mehta, Mehak; McKenna, Gregory B.; Suryanarayanan, Raj

    2016-05-01

    Dielectric spectroscopy was used to characterize the structural relaxation in pharmaceutical dispersions containing nifedipine (NIF) and either poly(vinyl) pyrrolidone (PVP) or hydroxypropyl methylcellulose acetate succinate (HPMCAS). The shape of the dielectric response (permittivity versus log time) curve was observed to be independent of temperature. Thus, for the pure NIF as well as the dispersions, the validity of the time-temperature superposition principle was established. Furthermore, though the shape of the full dielectric response varied with polymer concentration, the regime related to the α- or structural relaxation was found to superimpose for the dispersions, though not with the response of the NIF itself. Hence, there is a limited time-temperature-concentration superposition for these systems as well. Therefore, in this polymer concentration range, calculation of long relaxation times in these glass-forming systems becomes possible. We found that strong drug-polymer hydrogen bonding interactions improved the physical stability (i.e., delayed crystallization) by reducing the molecular mobility. The strength of hydrogen bonding, structural relaxation time, and crystallization followed the order: NIF-PV P>NIF-HPMCAS>NIF. With an increase in polymer concentration, the relaxation times were longer indicating a decrease in molecular mobility. The temperature dependence of relaxation time, in other words fragility, was independent of polymer concentration. This is the first application of the superposition principle to characterize structural relaxation in glassy pharmaceutical dispersions.

  9. Food Fortification Stability Study

    Science.gov (United States)

    Sirmons, T.; Cooper, M.; Douglas, G.

    2016-01-01

    NASA has established the goal of traveling beyond low-Earth orbit and extending manned exploration to Mars. The length of proposed Mars missions and the lack of resupply missions increases the importance of nutritional content in the food system, which will need a five year shelf life. The purpose of this research is to assess the stability of vitamin supplementation in traditionally processed spaceflight foods. It is expected that commercially available fortification nutrients will remain stable through a long duration exploration mission at sufficient levels if compatible formulation, processing, and storage temperatures are achieved. Five vitamins (vitamin E, vitamin K, pantothenic acid, folic acid, and thiamin) were blended into a vitamin premix (DSM, Freeport, TX) such that the vitamin concentration per serving equaled 25% of the recommended daily intake after two years of ambient storage. Four freeze-dried foods (Scrambled Eggs, Italian Vegetables, Potatoes Au Gratin, Noodles and Chicken) and four thermostabilized foods (Curry Sauce with Vegetables, Chicken Noodle Soup, Grilled Pork Chop, Rice with Butter) were produced, with and without the vitamin premix, to assess the impact of the added fortification on color and taste and to determine the stability of supplemental vitamins in spaceflight foods. The addition of fortification to spaceflight foods did not greatly alter the organoleptic properties of most products. In most cases, overall acceptability scores remained above 6.0 (minimum acceptable score) following six months and one year of low-temperature storage. Likewise, the color of fortified products appears to be preserved over one year of storage. The only exception was Grilled pork Chop and Chicken Noodle Soup whose individual components appear to degrade rapidly over one year of storage. Finally, most vitamins appear to be stable during long-term storage. The only exception was thiamin, which degraded rapidly during the first year of storage at 35

  10. Three-dimensional solitons in coupled atomic-molecular Bose-Einstein condensates

    OpenAIRE

    Vaughan, T. G.; Kheruntsyan, K. V.; Drummond, P. D.

    2004-01-01

    We present a theoretical analysis of three-dimensional (3D) matter-wave solitons and their stability properties in coupled atomic and molecular Bose-Einstein condensates (BEC). The soliton solutions to the mean-field equations are obtained in an approximate analytical form by means of a variational approach. We investigate soliton stability within the parameter space described by the atom-molecule conversion coupling, atom-atom s-wave scattering, and the bare formation energy of the molecular...

  11. Predicting the chemical stability of monatomic chains

    Science.gov (United States)

    Lin, Zheng-Zhe; Chen, Xi

    2013-02-01

    A simple model for evaluating the thermal atomic transfer rates in nanosystems (Lin Z.-Z. et al., EPL, 94 (2011) 40002) was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD simulations for molecular adsorption and desorption on a monatomic chain. By the prediction, a monatomic carbon chain should survive for 1.2 × 102 years in the ambient of 1 atm O2 at room temperature, and it is very invulnerable to N2, H2O, NO2, CO and CO2, while a monatomic gold chain quickly ruptures in vacuum. It is worth noting that since the model can be easily applied via common ab initio calculations, it could be widely used in the prediction of chemical stability of nanosystems.

  12. Hydrocode subcycling stability

    International Nuclear Information System (INIS)

    The method of artificial viscosity was originally designed by von Neumann and Richtmyer for calculating the propagation of waves in materials that were hydrodynamic and rate-independent (e.g., ideal gas law). However, hydrocodes (such as WONDY) based on this method continue to expand their repertoire of material laws even unto material laws that are rate-dependent (e.g., Maxwell's material law). Restrictions on the timestep required for stability with material laws that are rate-dependent can be considerably more severe than restrictions of the Courant-Friedrichs-Lewy (CFL) type that are imposed in these hydrocodes. These very small timesteps can make computations very expensive. An alternative is to go ahead and integrate the conservation laws with the usual CFL timestep while subcycling (integrating with a smaller timestep) the integration of the stress-rate equation. If the subcycling is done with a large enough number of subcycles (i.e., with a small enough subcycle timestep), then the calculation is stable. Specifically, the number of subcycles must be one greater than the ratio of the CFL timestep to the relaxation time of the material

  13. Macromolecular Brushes as Stabilizers of Hydrophobic Solute Nanoparticles.

    Science.gov (United States)

    Luo, Hanying; Raciti, David; Wang, Chao; Herrera-Alonso, Margarita

    2016-06-01

    Macromolecular brushes bearing poly(ethylene glycol) and poly(d,l-lactide) side chains were used to stabilize hydrophobic solute nanoparticles formed by a rapid change in solvent quality. Unlike linear diblock copolymers with the same hydrophilic and hydrophobic block chemistries, the brush copolymer enabled the formation of ellipsoidal β-carotene nanoparticles, which in cosolvent mixtures developed into rod-like structures, resulting from a combination of Ostwald ripening and particle aggregation. The stabilizing ability of the copolymer was highly dependent on the mobility of the hydrophobic component, influenced by its molecular weight. As shown here, asymmetric amphiphilic macromolecular brushes of this type may be used as hydrophobic drug stabilizers and potentially assist the shape control of nonspherical aggregate morphologies. PMID:27035279

  14. Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Xiaolong [Frontier Institute of Science and Technology, Xi' an Jiaotong University, Xi' an 710054 (China); Lin, Jianping, E-mail: jaredlin@163.com [School of Materials Science and Engineering, Xiamen University of Technology, Xiamen 361024 (China); Qiao, Guanjun [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Wang, Zhao, E-mail: zwangzhao@gmail.com [Frontier Institute of Science and Technology, Xi' an Jiaotong University, Xi' an 710054 (China); State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China)

    2015-01-05

    The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its working temperature, using molecular dynamics combined with experimental measurements of the electrical and thermal conductivity. Our results show that the temperature-dependence of the thermal and electrical transport coefficients is strongly correlated with a structural transition. This is found to be associated with a relaxation process, in which a group of Zn atoms migrates between interstitial sites. This atom migration gradually leads to a stabilizing structural transition of the entire crystal framework, and then results in a more stable crystal structure of β–Zn{sub 4}Sb{sub 3} at high temperature.

  15. Loop and water effect on stability of intertriplex DNA

    Science.gov (United States)

    Yang, Linjing; Lee, Imshik; Wang, Chen; Li, Qing; Bai, Chunli

    1998-02-01

    Stability of four intratriplexes and one intertriplex influenced by loops and water have been investigated by molecular mechanics calculation. The four intratriplexes are 5'-d(TC) 6-d(T) m-d(CT) 6-d(C) n-d(AG) 6-3' ( m, n = 3 or 4), the corresponding intertriplex is d(TC) 6∗d(AG) 6·d(CT) 6 (·, Watson-Crick hydrogen bond; ∗, Hoogsteen hydrogen bond). We studied in detail how loops and water would effect intra- and interstrand interactions of the five triplexes, respectively. The results showed that the existence of loops may have limited impact on the stability of the concerned triplex structures, regardless of water environment. In contrast, water molecules do have appreciable effects on triplex stability. Sugar conformations of the five triplexes were also discussed in this paper. The theoretical results are in good agreement with the FT-IR experiments.

  16. Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation

    Science.gov (United States)

    Cano-Marquez, Abraham G.; Schmidt, Wesller G.; Ribeiro-Soares, Jenaina; Gustavo Cançado, Luiz; Rodrigues, Wagner N.; Santos, Adelina P.; Furtado, Clascidia A.; Autreto, Pedro A. S.; Paupitz, Ricardo; Galvão, Douglas S.; Jorio, Ado

    2015-06-01

    Gold is a noble metal that, in comparison with silver and copper, has the advantage of corrosion resistance. Despite its high conductivity, chemical stability and biocompatibility, gold exhibits high plasticity, which limits its applications in some nanodevices. Here, we report an experimental and theoretical study on how to attain enhanced mechanical stability of gold nanotips. The gold tips were fabricated by chemical etching and further encapsulated with carbon nanocones via nanomanipulation. Atomic force microscopy experiments were carried out to test their mechanical stability. Molecular dynamics simulations show that the encapsulated nanocone changes the strain release mechanisms at the nanoscale by blocking gold atomic sliding, redistributing the strain along the whole nanostructure. The carbon nanocones are conducting and can induce magnetism, thus opening new avenues on the exploitation of transport, mechanical and magnetic properties of gold covered by sp2 carbon at the nanoscale.

  17. Thermal stability of silicon nanowires:atomistic simulation study

    Institute of Scientific and Technical Information of China (English)

    Liu Wen-Liang; Zhang Kai-Wang; Zhong Jian-Xin

    2009-01-01

    Using the Stillinger-Weber (SW) potential model, we investigate the thermal stability of pristine silicon nanowires based on classical molecular dynamics (MD) simulations. We explore the structural evolutions and the Lindemann indices of silicon nanowires at different temperatures in order to unveil atomic-level melting behaviour of silicon nanowires.The simulation results show that silicon nanowires with surface reconstructions have higher thermal stability than those without surface reconstructions, and that silicon nanowires with perpendicular dimmer rows on the two (100) surfaces have somewhat higher thermal stability than nanowires with parallel dimmer rows on the two (100) surfaces. Furthermore, the melting temperature of silicon nanowires increases as their diameter increases and reaches a saturation value close to the melting temperature of bulk silicon. The value of the Lindemann index for melting silicon nanowires is 0.037.

  18. Coupling of molecular vibrons with contact phonon reservoirs

    International Nuclear Information System (INIS)

    In this paper we describe a computational method for coupling localized molecular vibrations with contact phonons using a Green's function formalism. The phonon Green's function is constructed from the dynamical matrix of the contact-molecule-contact coupled system. Within this formalism we identify the imaginary part of the self-energy as the vibron lifetime for decay into contact phonons. This first-principles calculation allows us to compute the microscopic energy dissipation and the heat transport from the molecule to the contacts. This is a fundamental step for the evaluation of the power dissipated in molecular devices and for studying the thermal stability of molecular devices

  19. Molecular weight of surfactant influencing the thermostability of micellar dispersions

    Energy Technology Data Exchange (ETDEWEB)

    Davis, J.A.; Kunzman, W.J.

    1970-03-17

    The thermostability range of micellar dispersions used in enhanced oil recovery can be shifted to higher temperatures by increasing the molecular weight of the surfactant used to obtain the micellar dispersion. In addition, the thermostability is secondarily dependent upon the particular hydrocarbon, the cosurfactant, and the amount of electrolyte within the dispersion. The surfactant is an alkyl aryl naphthenic sulfonate (molecular weight 420 to 470). The cosurfactant is preferably an alcohol. Electrolytes should be present in the range of 0.001 to 4 percent by weight in the aqueous solution. Stability of 310/sup 0/F was found for a sodium petroleum sulfonate with an average molecular weight of 500.

  20. Dynamic stability of compact stars

    OpenAIRE

    Bisnovatyi-Kogan, G. S.

    2004-01-01

    After some historical remarks we discuss different criteria of dynamical stability of stars, and properties of the critical states where dynamical stability is lost, leading to collapse with formation of the neutron star or a black hole. At the end some observational and theoretical problems related to quark stars are discussed.

  1. Stability of Polymer Solar Cells

    DEFF Research Database (Denmark)

    Jørgensen, Mikkel; Norrman, Kion; Gevorgyan, Suren;

    2012-01-01

    Organic photovoltaics (OPVs) evolve in an exponential manner in the two key areas of efficiency and stability. The power conversion efficiency (PCE) has in the last decade been increased by almost a factor of ten approaching 10%. A main concern has been the stability that was previously measured...

  2. Exponential Stabilization of Underactuated Vehicles

    Energy Technology Data Exchange (ETDEWEB)

    Pettersen, K.Y.

    1996-12-31

    Underactuated vehicles are vehicles with fewer independent control actuators than degrees of freedom to be controlled. Such vehicles may be used in inspection of sub-sea cables, inspection and maintenance of offshore oil drilling platforms, and similar. This doctoral thesis discusses feedback stabilization of underactuated vehicles. The main objective has been to further develop methods from stabilization of nonholonomic systems to arrive at methods that are applicable to underactuated vehicles. A nonlinear model including both dynamics and kinematics is used to describe the vehicles, which may be surface vessels, spacecraft or autonomous underwater vehicles (AUVs). It is shown that for a certain class of underactuated vehicles the stabilization problem is not solvable by linear control theory. A new stability result for a class of homogeneous time-varying systems is derived and shown to be an important tool for developing continuous periodic time-varying feedback laws that stabilize underactuated vehicles without involving cancellation of dynamics. For position and orientation control of a surface vessel without side thruster a new continuous periodic feedback law is proposed that does not cancel any dynamics, and that exponentially stabilizes the origin of the underactuated surface vessel. A further issue considered is the stabilization of the attitude of an AUV. Finally, the thesis discusses stabilization of both position and attitude of an underactuated AUV. 55 refs., 28 figs.

  3. Proteolytic stability in colloidal systems.

    NARCIS (Netherlands)

    Maste, M.C.L.

    1996-01-01

    Proteolytic enzymes in liquid detergents suffer from lack of stability in the sense that activity diminishes with time. Although the phenomenon could be attributed to several factors, the influence of colloidal surfaces on the enzymatic stability was investigated. Besides the types of surfaces that

  4. Vibrations and Stability: Solved Problems

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003.......Worked out solutions for exercise problems in J. J. Thomsen 'Vibrations and Stability: Advanced Theory, Analysis, and Tools', Springer, Berlin - Heidelberg, 2003....

  5. Standardized molecular typing.

    Science.gov (United States)

    Müller, F M; Lischewski, A; Harmsen, D; Hacker, J

    1999-01-01

    Molecular typing methods are useful tools in molecular mycology. The results of these biotyping procedures may help to identify pathogenic strains in order to detect sources of nosocomial infection and for the investigation of epidemiological relationships. With respect to the facultative pathogen, Candida albicans, various methods such as pulse-field gel electrophoresis (PFGE), restriction fragment length polymorphism (RFLP), DNA fingerprinting methods and hybridization with repetitive DNA elements have been described as useful tools in molecular epidemiology. The previously described hybridization method with the Candida albicans specific CARE-2 probe and subsequent rehybridization with a molecular size marker is a standardized reproducible typing method for comparison of results obtained in different laboratories. In a larger epidemiological study conducted at the University Hospital of Würzburg analysing clinical C. albicans isolates, we were able to describe relationships between sequential patient isolates. These findings demonstrate that standardized molecular typing methods are a powerful tool in molecular mycology studies. PMID:10865907

  6. Aeromechanical stability analysis of COPTER

    Science.gov (United States)

    Yin, Sheng K.; Yen, Jing G.

    1988-01-01

    A plan was formed for developing a comprehensive, second-generation system with analytical capabilities for predicting performance, loads and vibration, handling qualities, aeromechanical stability, and acoustics. This second-generation system named COPTER (COmprehensive Program for Theoretical Evaluation of Rotorcraft) is designed for operational efficiency, user friendliness, coding readability, maintainability, transportability, modularity, and expandability for future growth. The system is divided into an executive, a data deck validator, and a technology complex. At present a simple executive, the data deck validator, and the aeromechanical stability module of the technology complex were implemented. The system is described briefly, the implementation of the technology module is discussed, and correlation data presented. The correlation includes hingeless-rotor isolated stability, hingeless-rotor ground-resonance stability, and air-resonance stability of an advanced bearingless-rotor in forward flight.

  7. Project Management Plan Solution Stabilization

    International Nuclear Information System (INIS)

    This plan presents the overall objectives, description, justification and planning for the Plutonium Finishing Plant (PFP) Solutions Stabilization subproject. The intent of this plan is to describe how this project will be managed and integrated with other facility stabilization and deactivation activities. This plan supplements the overall integrated plan presented in the Integrated Project Management Plan (IPMP) for the Plutonium Finishing Plant Stabilization and Deactivation Project, HNF-3617. This project plan is the top-level definitive project management document for the PFP Solution Stabilization subproject. It specifies the technical, schedule, requirements and the cost baselines to manage the execution of the Solution Stabilization subproject. Any deviations to the document must be authorized through the appropriate change control process

  8. Stability of Evolving Agent Populations

    CERN Document Server

    Briscoe, G

    2007-01-01

    Stability is perhaps the most desired feature in the systems that we design. It is important for us to be able to predict the response of a Multi-Agent System (MAS) to various environmental conditions prior to its actual deployment. The Chli-DeWilde agent stability measure views a MAS as a discrete time Markov chain with a potentially unknown transition probabilities. A MAS is considered to be stable when its state, a stochastic process, has converged to an equilibrium distribution. We investigate an extension of their agent stability definition to include MASs with evolutionary dynamics, focusing on evolving agent populations. Additionally, using our extended agent stability measure, we construct an entropy-based definition for the degree of instability. An example system, the Digital Ecosystem, is considered in detail to investigate the stability of an evolving agent population through simulations. The results are consistent with the original Chli-DeWilde measure.

  9. Market dispatch incorporating stability constraints

    International Nuclear Information System (INIS)

    Stability aspects have often been incorporated in the electricity market dispatch/pricing procedure using trial-and-error methods, or approximated in the dispatch optimisation directly as a set of linear constraints on generation/transmission. This paper presents the preliminary experiences with the development of a market optimal power flow (OPF) model that incorporates both transient and voltage stability constraints. The resultant dispatch and prices are expected to exhibit the impact of accurately modelled stability limits that are hitherto largely unknown. This model allows integrated representation of both voltage and transient stability. It, however, entails very significant computational complexities. A complete resolution of all these issues is beyond the scope of this paper, although some initial thoughts to simplify computation are discussed. The importance of stability constraints on market dispatch and prices is discussed around a simple 9-bus system example. (author)

  10. Dynamic stability of detached solidification

    Science.gov (United States)

    Mazuruk, K.; Volz, M. P.

    2016-06-01

    A dynamic stability analysis model is developed for meniscus-defined crystal growth processes. The Young-Laplace equation is used to analyze the response of a growing crystal to perturbations to its radius and a thermal transport model is used to analyze the effect of perturbations on the evolution of the crystal-melt interface. A linearized differential equation is used to analyze radius perturbations but a linear integro-differential equation is required for the height perturbations. The stability model is applied to detached solidification under zero-gravity and terrestrial conditions. A numerical analysis is supplemented with an approximate analytical analysis, valid in the limit of small Bond numbers. For terrestrial conditions, a singularity is found to exist in the capillary stability coefficients where, at a critical value of the pressure differential across the meniscus, there is a transition from stability to instability. For the zero-gravity condition, exact formulas for the capillary stability coefficients are derived.

  11. NONLINEAR STABILITY FOR EADY'S MODEL

    Institute of Scientific and Technical Information of China (English)

    LIU Yong-ming; QIU Ling-cun

    2005-01-01

    Poincaré type integral inequality plays an important role in the study of nonlinear stability ( in the sense of Arnold's second theorem) for three-dimensional quasigeostophic flow. The nonlinear stability of Eady's model is one of the most important cases in the application of the method. But the best nonlinear stability criterion obtained so far and the linear stability criterion are not coincident. The two criteria coincide only when the period of the channel is infinite.additional conservation law of momentum and by rigorous estimate of integral inequality. So the new nonlinear stability criterion was obtained, which shows that for Eady 's model in the periodic channel, the linear stable implies the nonlinear stable.

  12. Chronotypes and rhythm stability in mice.

    Science.gov (United States)

    Wicht, Helmut; Korf, Horst-Werner; Ackermann, Hanns; Ekhart, Daniel; Fischer, Claudia; Pfeffer, Martina

    2014-02-01

    Humans come in different chronotypes: The phase of their sleep-wake cycle with respect to the phase of the external, sidereal cycle of night and day differs. Colloquially, the early chronotypes are addressed as "larks," the late ones as "owls." The human chronotype can be quantified in hours and minutes of local time by determining the median of the sleep phase. Demographically, early and late human chronotypes differ with respect to the stability of their rhythms and the prevalence of several widespread diseases and risk factors, such as depression, nicotine abuse, and others. Inbred mice are widely used in chronobiological research as model organisms, but up to now there was no way to chronotype them. We have developed a method to chronotype mice in hours and fractions of hours by measuring the median of activity (MoA) and have shown that different mouse strains have significantly different MoAs and, thus, chronotypes. We have further developed methods to estimate the stability of the behavioral rhythms and found that "late" mice have relatively instable rhythms. Our methods permit the use of inbred mice for investigations into the molecular and genetic background of the chronotype and the prevalence of risks and diseases that are associated with it. PMID:24079808

  13. Sober Topological Molecular Lattices

    Institute of Scientific and Technical Information of China (English)

    张德学; 李永明

    2003-01-01

    A topological molecular lattice (TML) is a pair (L, T), where L is a completely distributive lattice and r is a subframe of L. There is an obvious forgetful functor from the category TML of TML's to the category Loc of locales. In this note,it is showed that this forgetful functor has a right adjoint. Then, by this adjunction,a special kind of topological molecular lattices called sober topological molecular lattices is introduced and investigated.

  14. Molecular imaging in oncology

    OpenAIRE

    Dzik-Jurasz, A S K

    2004-01-01

    Cancer is a genetic disease that manifests in loss of normal cellular homeostatic mechanisms. The biology and therapeutic modulation of neoplasia occurs at the molecular level. An understanding of these molecular processes is therefore required to develop novel prognostic and early biomarkers of response. In addition to clinical applications, increased impetus for the development of such technologies has been catalysed by pharmaceutical companies investing in the development of molecular ther...

  15. Molecular dynamics simulations

    OpenAIRE

    Tarmyshov, Konstantin B.

    2007-01-01

    Molecular simulations can provide a detailed picture of a desired chemical, physical, or biological process. It has been developed over last 50 years and is being used now to solve a large variety of problems in many different fields. In particular, quantum calculations are very helpful to study small systems at a high resolution where electronic structure of compounds is accounted for. Molecular dynamics simulations, in turn, are employed to study development of a certain molecular ensemble ...

  16. Molecular Epidemiology of Rotaviruses

    OpenAIRE

    Nakagomi, Osamu

    2004-01-01

    Molecular epidemiology of rotaviruses emerged a little over 25 years ago as a fascinating branch of science that utilized then cutting-edge technology of RNA polyacrylamide gel electrophoresis. Molecular epidemiology, as I have observed it closely almost since its dawn, is an ever-evolving discipline which has incorporated the advances of the related sciences including molecular evolutionary biology and ecology, while it is firmly and deeply rooted in the edifice of epidemiology of infectious...

  17. Novel active stabilization technology in highly crosslinked UHMWPEs for superior stability

    Science.gov (United States)

    Oral, Ebru; Neils, Andrew L.; Wannomae, Keith K.; Muratoglu, Orhun K.

    2014-12-01

    Radiation cross-linked ultrahigh molecular weight polyethylene (UHMWPE) is the bearing of choice in joint arthroplasty. The demands on the longevity of this polymer are likely to increase with the recently advancing deterioration of the performance of alternative metal-on-metal implants. Vitamin E-stabilized, cross-linked UHMWPEs are considered the next generation of improved UHMWPE bearing surfaces for improving the oxidation resistance of the polymer. It was recently discovered that in the absence of radiation-induced free radicals, lipids absorbed into UHMWPE from the synovial fluid can initiate oxidation and result in new free radical-mediated oxidation mechanisms. In the presence of radiation-induced free radicals, it is possible for the polymer to oxidize through both existing free radicals at the time of implantation and through newly formed free radicals in vivo. Thus, we showed that reducing the radiation-induced free radicals in vitamin E-stabilized UHMWPE would increase its oxidative stability and presumably lead to improved longevity. We describe mechanical annealing and warm irradiation of irradiated vitamin E blends as novel methods to eliminate 99% of radiation-induced free radicals without sacrificing crystallinity. These are significant improvements in the processing of highly cross-linked UHMWPE for joint implants with improved longevity.

  18. Novel active stabilization technology in highly crosslinked UHMWPEs for superior stability

    International Nuclear Information System (INIS)

    Radiation cross-linked ultrahigh molecular weight polyethylene (UHMWPE) is the bearing of choice in joint arthroplasty. The demands on the longevity of this polymer are likely to increase with the recently advancing deterioration of the performance of alternative metal-on-metal implants. Vitamin E-stabilized, cross-linked UHMWPEs are considered the next generation of improved UHMWPE bearing surfaces for improving the oxidation resistance of the polymer. It was recently discovered that in the absence of radiation-induced free radicals, lipids absorbed into UHMWPE from the synovial fluid can initiate oxidation and result in new free radical-mediated oxidation mechanisms. In the presence of radiation-induced free radicals, it is possible for the polymer to oxidize through both existing free radicals at the time of implantation and through newly formed free radicals in vivo. Thus, we showed that reducing the radiation-induced free radicals in vitamin E-stabilized UHMWPE would increase its oxidative stability and presumably lead to improved longevity. We describe mechanical annealing and warm irradiation of irradiated vitamin E blends as novel methods to eliminate 99% of radiation-induced free radicals without sacrificing crystallinity. These are significant improvements in the processing of highly cross-linked UHMWPE for joint implants with improved longevity. - Highlights: • Free radicals trapped in UHMWPE detrimentally affect its oxidation resistance. • Methods to reduce free radicals in vitamin E-blended irradiated UHMWPEs are given. • The cross-link density and crystallinity are not significantly affected

  19. Plasma Stability in Closed Systems

    International Nuclear Information System (INIS)

    The authors investigate the stability of closed plasma configurations using the general geometric criterion of local stability developed by Mercier and co-workers. To render in an explicit form the equilibrium configuration parameters on which the stability of the configuration depends, the general geometric criterion is transformed by expanding with respect to the deviation from the magnetic axis. In the resulting criterion the terms describing the ballooning mode and plasma stabilization through deepening of the magnetic well due to the toroidal magnetic surface displacement associated with the plasma pressure are rendered explicitly. For circular magnetic surface cross-sections these terms cancel out exactly and the stability condition is found to be independent of the plasma pressure. In the case of elliptical magnetic surface cross-sections, the effect of the ballooning instability predominates over deepening of the magnetic well. In this case the plasma pressure, which is critical for stability, is limited. The resulting stability criterion is applied to a number of toroidal systems. The authors consider the conditions for stability in closed systems with a spatial magnetic axis and in systems with a circular magnetic axis of the two-turn and three-turn stellarator type. They also consider the effect of the longitudinal current on plasma stability in such systems. In closed magnetic traps without longitudinal current, plasma stabilization is relatively simple in the presence of a shallow magnetic well. The critical value of β = 2p/B22 may exceed the relative depth of the vacuum magnetic well ΦV''/V' by an order of magnitude. When there is a longitudinal current, there appear additional factors that affect the stable containment of the plasma. (author)

  20. Montmorillonite stability - experimental results

    International Nuclear Information System (INIS)

    Document available in extended abstract form only. Several repository concepts for spent nuclear fuel comprise a bentonite buffer which encloses the fuel containers. The function of this bentonite buffer is critically dependent on the properties of the swelling mineral in the bentonite, which typically is montmorillonite in commercial high quality bentonites. The physical and chemical properties of the montmorillonite in bentonites have consequently been studied in various types of analyses in several countries, and the results have been the basis for the design of the bentonite buffer with respect to size, degree of compaction etc (SKB TR-10-47). Significant changes in the montmorillonite structure with time may change the properties of the bentonite buffer and jeopardize the isolating function. In nature, illite is the most common alteration product from montmorillonite, and a 50% alteration reduces, for instance, the swelling pressure by one order of magnitude. Fortunately, the process is very slow at typical repository temperatures, and also in the perspective of repository life-time no significant alteration is expected according to the available kinetic models. The models are, however, based on laboratory batch experiments performed at temperatures, which by necessity are much higher than what is planned for in a repository. Alternatively, the models are based on natural montmorillonite-to-illite alteration in e.g. deep sediments. In both cases there are divergences from repository conditions which limit the arguments for the bentonite buffer stability. The mechanism by which the montmorillonite-to-illite reaction takes place is not fully understood, but the overall process may be represented by the following schematic reaction: Na+ montmorillonite + K+ + Al3+ → illite + SiO2 + Na+. Aluminum may be supplied from the bentonite itself, but potassium has to be transported to the buffer from an external source in order to give a significant alteration in a

  1. Jet dynamics and stability

    Directory of Open Access Journals (Sweden)

    Perucho M.

    2013-12-01

    Full Text Available The dynamics and stability of extragalactic jets may be strongly influenced by small (and probable di_erences in pressure between the jet and the ambient and within the jet itself. The former give rise to expansion and recollimation of the jet. This occurs in the form of conical shocks, or Mach disks, if the pressure di_erence is large enough. Pressure asymmetries within the jet may trigger the development of helical patterns via coupling to kink current-driven instability, or to helical Kelvin-Helmholtz instability, depending on the physical conditions in the jet. I summarize here the evidence collected during the last years on the presence of recollimation shocks and waves in jets. In the jet of CTA 102 evidence has been found for (travelingshock-(standingshock interaction in the core-region (0.1 mas from the core, using information from the light-curve of the source combined with VLBI data. The conclusions derived have been confirmed by numerical simulations combined with emission calculations that have allowed to study the spectral evolution of the perturbed jet. Helical structures can also be identified in radio-jets. The ridge-line of emission of the jet of S5 0836+710 has been identified as a physical structure corresponding to a wave developing in the jet flow. I review here the evidence that has allowed to reach this conclusion, along with an associated caveat. Current data do not allow to distinguish between magnetic or hydrodynamical instabilities. I finally discuss the importance of these linear and non-linear waves for jet evolution.

  2. Polymer friction Molecular Dynamics

    DEFF Research Database (Denmark)

    Sivebæk, Ion Marius; Samoilov, Vladimir N.; Persson, Bo N. J.

    We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: a) polymer sliding against a hard substrate, and b) polymer sliding on polymer. In the first setup the shear stresses are relatively...... independent of molecular length. For polymer sliding on polymer the friction is significantly larger, and dependent on the molecular chain length. In both cases, the shear stresses are proportional to the squeezing pressure and finite at zero load, indicating an adhesional contribution to the friction force....

  3. Dense molecular thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, J.D.; Shaw, M.S.; Holian, B.L.

    1983-01-01

    We are examining the thermodynamics of dense molecular fluids from the theoretical view. Our interests range from modeling single-species, spherically symmetric, atomic systems, through adding the complication of nonspherical molecular potentials, to mixing various molecular species with the inclusion of chemistry. We discuss what has been accomplished and evaluate the directions to be taken in attacking the unsolved problems. The various theoretical approaches, both analytic and numerical, are presented. We finish with a discussion of the recent advance in treating nonspherical molecular potentials with effective spherical potentials in the calculation of thermodynamics.

  4. The morpholino molecular beacon for specific RNA visualization in vivo.

    Science.gov (United States)

    Chen, Jianbin; Wu, Jikui; Hong, Yunhan

    2016-02-21

    A non-invasive fluorescent probe, morpholino molecular beacon (MO-MB), was designed for RNA visualization in vivo. Featuring negligible toxicity, stability, and high target specificity in living embryos, MO-MB is superior to conventional probes and has the potential for specific RNA visualization in basic biological and clinical research. PMID:26810703

  5. Molecular dynamics simulation of the Ni(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Chirita, V.; Pailthorpe, B.A. (School of Physics, Univ. of Sydney, New South Wales (Australia))

    1992-02-10

    A Lennard-Jones two-body interatomic potential is used in a molecular dynamics simulation of bulk nickel and of the Ni(001) surface stabilized using a Dion-Barker-Merrill substrate interaction. It is found that the bulk and surface Debye temperatures and surface atomic displacements compare well with previous theoretical and experimental studies. (orig.).

  6. Fullerene-based Anchoring Groups for Molecular Electronics

    DEFF Research Database (Denmark)

    Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger;

    2008-01-01

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...

  7. Quantifying Stability in Complex Networks: From Linear to Basin Stability

    Science.gov (United States)

    Kurths, Jürgen

    The human brain, power grids, arrays of coupled lasers and the Amazon rainforest are all characterized by multistability. The likelihood that these systems will remain in the most desirable of their many stable states depends on their stability against significant perturbations, particularly in a state space populated by undesirable states. Here we claim that the traditional linearization-based approach to stability is in several cases too local to adequately assess how stable a state is. Instead, we quantify it in terms of basin stability, a new measure related to the volume of the basin of attraction. Basin stability is non-local, nonlinear and easily applicable, even to high-dimensional systems. It provides a long-sought-after explanation for the surprisingly regular topologies of neural networks and power grids, which have eluded theoretical description based solely on linear stability. Specifically, we employ a component-wise version of basin stability, a nonlinear inspection scheme, to investigate how a grid's degree of stability is influenced by certain patterns in the wiring topology. Various statistics from our ensemble simulations all support one main finding: The widespread and cheapest of all connection schemes, namely dead ends and dead trees, strongly diminish stability. For the Northern European power system we demonstrate that the inverse is also true: `Healing' dead ends by addition of transmission lines substantially enhances stability. This indicates a crucial smart-design principle for tomorrow's sustainable power grids: add just a few more lines to avoid dead ends. Further, we analyse the particular function of certain network motifs to promote the stability of the system. Here we uncover the impact of so-called detour motifs on the appearance of nodes with a poor stability score and discuss the implications for power grid design. Moreover, it will be shown that basin stability enables uncovering the mechanism for explosive synchronization and

  8. Stability and stabilization of nonlinear systems with random structures

    CERN Document Server

    Kats, I Ya

    2003-01-01

    Nonlinear systems with random structures arise quite frequently as mathematical models in diverse disciplines. This monograph presents a systematic treatment of stability theory and the theory of stabilization of nonlinear systems with random structure in terms of new developments in the direct Lyapunov''s method. The analysis focuses on dynamic systems with random Markov parameters. This high-level research text is recommended for all those researching or studying in the fields of applied mathematics, applied engineering, and physics-particularly in the areas of stochastic differential equations, dynamical systems, stability, and control theory.

  9. Effects of sugars on the thermal stability of a protein

    Science.gov (United States)

    Oshima, Hiraku; Kinoshita, Masahiro

    2013-06-01

    It is experimentally known that the heat-denaturation temperature of a protein is raised (i.e., its thermal stability is enhanced) by sugar addition. In earlier works, we proposed a physical picture of thermal denaturation of proteins in which the measure of the thermal stability is defined as the solvent-entropy gain upon protein folding at 298 K normalized by the number of residues. A multipolar-model water was adopted as the solvent. The polyatomic structures of the folded and unfolded states of a protein were taken into account in the atomic detail. A larger value of the measure implies higher thermal stability. First, we show that the measure remains effective even when the model water is replaced by the hard-sphere solvent whose number density and molecular diameter are set at those of real water. The physical picture is then adapted to the elucidation of the effects of sugar addition on the thermal stability of a protein. The water-sugar solution is modeled as a binary mixture of hard spheres. The thermal stability is determined by a complex interplay of the diameter of sugar molecules dC and the total packing fraction of the solution η: dC is estimated from the volume per molecule in the sugar crystal and η is calculated using the experimental data of the solution density. We find that the protein is more stabilized as the sucrose or glucose concentration becomes higher and the stabilization effect is stronger for sucrose than for glucose. These results are in accord with the experimental observations. Using a radial-symmetric integral equation theory and the morphometric approach, we decompose the change in the measure upon sugar addition into two components originating from the protein-solvent pair and protein-solvent many-body correlations, respectively. Each component is further decomposed into the excluded-volume and solvent-accessible-surface terms. These decompositions give physical insights into the microscopic origin of the thermal-stability

  10. Biospheric energization and stability

    Science.gov (United States)

    Budding, E.; Ozel, M. E.; Gunduz, G.

    2013-09-01

    We utilize the physical properties of a hypothetical molecular schema giving rise to an autocatalytic biosphere. A key concept is the driving of terrestrial life as a parametric oscillation: i.e. that the biosphere behaves fundamentally as an oscillatory system into which solar energy is diurnally deposited. The schema, containing 'A, B and C' type components acting together in a 'bottom-up' driving mechanism, underlies all biospheric superstructure. Surviving modes of the oscillation are consistent with Darwinian organization, or hierarchical structures appearing to have top-down propagation through the growth of cellular replication. The model was detailed by Budding et al (2012), where experimental support from the work of Powner et al (2009) is presented, as well as suggestions on supportive fossil evidence. Although the growth in total energization is very slow in this model, it is important to notice its exponential character, suggestive of potential instability. The model is applicable to generally expectable processes on planets, including zonal segregation, complexity growth and Haeckel's biogenic principle within surviving life-forms. Fermi's exobiological paradox can be resolved in terms of the exponential growth and low L solutions of Drake's equation. Feasible values for the particular growth of selected species (the human one in herelevent terrestrial case) allow for L to be less than a few  100 y, recalling Rees' (2004) 'final century' discussion. This arises when the species' disposable energization attains a value comparable to that of the total available daily driving energy. At that point, accidental, or stochastic disturbances of this species' energy ("error") can significantly disrupt the daily driving mechanism.

  11. Carbon stabilization mechanisms in Ecuadorian Andosols

    Science.gov (United States)

    Jansen, Boris; Tonneijck, Femke; Nierop, Klaas; Verstraten, Koos

    2010-05-01

    Volcanic ash soils contain very large stocks of soil organic matter (SOM) per unit area. Consequently, they constitute potential sources or sinks of the greenhouse gas CO2. Whether soils become a net carbon source or sink upon climate and/or land-use change depends on the stability of SOM against decomposition, which is influenced by stabilisation mechanisms in the soil. To clarify the role of chemical and physical carbon stabilisation mechanisms in volcanic ash soils, we applied selective extraction techniques, performed X-ray diffraction analyses of the clay fraction and estimated pore size distributions at various depths in the top- and subsoil along an altitudinal transect in the Ecuadorian Andes. The transect encompassed a sequence of paleosols under natural upper montane forest as well as grassland (páramo). From several soils SOM was further characterized at a molecular level using GC/MS analyses of extractable lipids and Pyrolysis-GC/MS analyses of bulk organic matter. Our results show that organic carbon stocks under forest as well as páramo vegetation roughly doubled global averages for volcanic ash soils. The carbon stabilization mechanisms involved are: i) direct stabilization of SOM in organo-metallic (Al-OM) complexes; ii) indirect protection of SOM through low soil pH and toxic levels of Al; and iii) physical protection of SOM due to a very high microporosity. When examining the organic carbon at a molecular level, interestingly we found extensive degradation of lignin while extractable lipids were preferentially preserved, hinting at fungal degradation in the face of inhibited bacterial decomposition. Both vegetation types contributed to soil acidification, thus increasing SOM accumulation and inducing positive feedbacks. Most types of land-use change will result in immediate and substantial carbon loss to the atmosphere. Our results stress the urgent need to protect the Tropical Andes 'hotspot' from destructive land-use change, not only for the

  12. Molecular interaction of PCB153 to human serum albumin: Insights from spectroscopic and molecular modeling studies

    International Nuclear Information System (INIS)

    Highlights: ► We identify the binding mode of PCB153 to human serum albumin (HSA). ► Spectroscopic and molecular modeling results reveal that PCB153 binds at the site II. ► The interaction is mainly governed by hydrophobic and hydrogen bond forces. ► The work helps to probe transporting, distribution and toxicity effect of PCBs. -- Abstract: Polychlorinated biphenyls (PCBs) possessed much potential hazard to environment because of its chemical stability and biological toxicity. Here, we identified the binding mode of a representative compound, PCB153, to human serum albumin (HSA) using fluorescence and molecular dynamics simulation methods. The fluorescence study showed that the intrinsic fluorescence of HSA was quenched by addition of PCB153 through a static quenching mechanism. The thermodynamic analysis proved the binding behavior was mainly governed by hydrophobic force. Furthermore, as evidenced by site marker displacement experiments using two probe compounds, it revealed that PCB153 acted exactly on subdomain IIIA (site II) of HSA. On the other hand, the molecular dynamics studies as well as free energy calculations made another important contribution to understand the conformational changes of HSA and the stability of HSA-PCB153 system. Molecular docking revealed PCB153 can bind in a large hydrophobic activity of subdomain IIIA by the hydrophobic interaction and hydrogen bond interactions between chlorine atoms and residue ASN391. The present work provided reasonable models helping us further understand the transporting, distribution and toxicity effect of PCBs when it spread into human blood serum

  13. Stability of dispersions in polar organic media. I. Electrostatic stabilization

    NARCIS (Netherlands)

    Rooy, N. de; Bruyn, P.L. de; Overbeek, J.Th.G.

    1980-01-01

    Electrostatically stabilized sols of silver, silver iodide, α-goethite, and copper phthalocyanine in methanol, ethanol, isopropanol, and acetone have been prepared and characterized. Coagulation concentrations with electrolytes of various charge numbers have been determined in water, in organic solv

  14. Field investigation of keyblock stability

    Energy Technology Data Exchange (ETDEWEB)

    Yow, J.L. Jr.

    1985-04-01

    Discontinuities in a rock mass can intersect an excavation surface to form discrete blocks (keyblocks) which can be unstable. This engineering problem is divided into two parts: block identification, and evaluation of block stability. One stable keyblock and thirteen fallen keyblocks were observed in field investigations at the Nevada Test Site. Nine blocks were measured in detail sufficient to allow back-analysis of their stability. Measurements included block geometry, and discontinuity roughness and compressive strength. Back-analysis correctly predicted stability or failure in all but two cases. These two exceptions involved situations that violated the stress assumptions of the stability calculations. Keyblock faces correlated well with known joint set orientations. The effect of tunnel orientation on keyblock frequency was apparent. Back-analysis of physical models successfully predicted block pullout force for two-dimensional models of unit thickness. Two-dimensional (2D) and three-dimensional (3D) analytic models for the stability of simple pyramidal keyblocks were examined. Calculated stability is greater for 3D analyses than for 2D analyses. Calculated keyblock stability increases with larger in situ stress magnitudes, larger lateral stress ratios, and larger shear strengths. Discontinuity stiffness controls block displacement more strongly than it does stability itself. Large keyblocks are less stable than small ones, and stability increases as blocks become more slender. Rock mass temperature decreases reduce the confining stress magnitudes and can lead to failure. The pattern of stresses affecting each block face explains conceptually the occurrence of pyramidal keyblocks that are truncated near their apex.

  15. Field investigation of keyblock stability

    International Nuclear Information System (INIS)

    Discontinuities in a rock mass can intersect an excavation surface to form discrete blocks (keyblocks) which can be unstable. This engineering problem is divided into two parts: block identification, and evaluation of block stability. One stable keyblock and thirteen fallen keyblocks were observed in field investigations at the Nevada Test Site. Nine blocks were measured in detail sufficient to allow back-analysis of their stability. Measurements included block geometry, and discontinuity roughness and compressive strength. Back-analysis correctly predicted stability or failure in all but two cases. These two exceptions involved situations that violated the stress assumptions of the stability calculations. Keyblock faces correlated well with known joint set orientations. The effect of tunnel orientation on keyblock frequency was apparent. Back-analysis of physical models successfully predicted block pullout force for two-dimensional models of unit thickness. Two-dimensional (2D) and three-dimensional (3D) analytic models for the stability of simple pyramidal keyblocks were examined. Calculated stability is greater for 3D analyses than for 2D analyses. Calculated keyblock stability increases with larger in situ stress magnitudes, larger lateral stress ratios, and larger shear strengths. Discontinuity stiffness controls block displacement more strongly than it does stability itself. Large keyblocks are less stable than small ones, and stability increases as blocks become more slender. Rock mass temperature decreases reduce the confining stress magnitudes and can lead to failure. The pattern of stresses affecting each block face explains conceptually the occurrence of pyramidal keyblocks that are truncated near their apex

  16. Stability indicators in network reconstruction.

    Science.gov (United States)

    Filosi, Michele; Visintainer, Roberto; Riccadonna, Samantha; Jurman, Giuseppe; Furlanello, Cesare

    2014-01-01

    The number of available algorithms to infer a biological network from a dataset of high-throughput measurements is overwhelming and keeps growing. However, evaluating their performance is unfeasible unless a 'gold standard' is available to measure how close the reconstructed network is to the ground truth. One measure of this is the stability of these predictions to data resampling approaches. We introduce NetSI, a family of Network Stability Indicators, to assess quantitatively the stability of a reconstructed network in terms of inference variability due to data subsampling. In order to evaluate network stability, the main NetSI methods use a global/local network metric in combination with a resampling (bootstrap or cross-validation) procedure. In addition, we provide two normalized variability scores over data resampling to measure edge weight stability and node degree stability, and then introduce a stability ranking for edges and nodes. A complete implementation of the NetSI indicators, including the Hamming-Ipsen-Mikhailov (HIM) network distance adopted in this paper is available with the R package nettools. We demonstrate the use of the NetSI family by measuring network stability on four datasets against alternative network reconstruction methods. First, the effect of sample size on stability of inferred networks is studied in a gold standard framework on yeast-like data from the Gene Net Weaver simulator. We also consider the impact of varying modularity on a set of structurally different networks (50 nodes, from 2 to 10 modules), and then of complex feature covariance structure, showing the different behaviours of standard reconstruction methods based on Pearson correlation, Maximum Information Coefficient (MIC) and False Discovery Rate (FDR) strategy. Finally, we demonstrate a strong combined effect of different reconstruction methods and phenotype subgroups on a hepatocellular carcinoma miRNA microarray dataset (240 subjects), and we validate the

  17. Stability indicators in network reconstruction.

    Directory of Open Access Journals (Sweden)

    Michele Filosi

    Full Text Available The number of available algorithms to infer a biological network from a dataset of high-throughput measurements is overwhelming and keeps growing. However, evaluating their performance is unfeasible unless a 'gold standard' is available to measure how close the reconstructed network is to the ground truth. One measure of this is the stability of these predictions to data resampling approaches. We introduce NetSI, a family of Network Stability Indicators, to assess quantitatively the stability of a reconstructed network in terms of inference variability due to data subsampling. In order to evaluate network stability, the main NetSI methods use a global/local network metric in combination with a resampling (bootstrap or cross-validation procedure. In addition, we provide two normalized variability scores over data resampling to measure edge weight stability and node degree stability, and then introduce a stability ranking for edges and nodes. A complete implementation of the NetSI indicators, including the Hamming-Ipsen-Mikhailov (HIM network distance adopted in this paper is available with the R package nettools. We demonstrate the use of the NetSI family by measuring network stability on four datasets against alternative network reconstruction methods. First, the effect of sample size on stability of inferred networks is studied in a gold standard framework on yeast-like data from the Gene Net Weaver simulator. We also consider the impact of varying modularity on a set of structurally different networks (50 nodes, from 2 to 10 modules, and then of complex feature covariance structure, showing the different behaviours of standard reconstruction methods based on Pearson correlation, Maximum Information Coefficient (MIC and False Discovery Rate (FDR strategy. Finally, we demonstrate a strong combined effect of different reconstruction methods and phenotype subgroups on a hepatocellular carcinoma miRNA microarray dataset (240 subjects, and we

  18. Radiochemical stability of radiopharmaceutical preparations

    Energy Technology Data Exchange (ETDEWEB)

    Martins, Patricia de A.; Silva, Jose L. da; Ramos, Marcelo P.S.; Oliveira, Ideli M. de; Felgueiras, Carlos F.; Herrerias, Rosana; Zapparoli Junior, Carlos L.; Mengatti, Jair; Fukumori, Neuza T.O.; Matsuda, Margareth M.N. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2011-07-01

    The 'in vitro' stability studies of the radiopharmaceutical preparations are an essential requirement for routine practice in nuclear medicine and are an important parameter for evaluating the quality, safety and efficacy required for the sanitary registration of pharmaceutical products. Several countries have published guidelines for the evaluation of pharmaceutical stability. In Brazil, the stability studies should be conducted according to the Guide for Conducting Stability Studies published in the Resolution-RE n. 1, of 29th July 2005. There are also for radiopharmaceutical products, two specific resolutions: RDC-63 regulates the Good Manufacturing Practices for Radiopharmaceuticals and RDC-64 provides the Registration of Radiopharmaceuticals, both published on the 18th December 2009. The radiopharmaceutical stability is defined as the time during which the radioisotope can be safely used for the intended purpose. The radiochemical stability can be affected by a variety of factors, including storage temperature, amount of radioactivity, radioactive concentration, presence or absence of antioxidants or other stabilizing agents. The radiochemical stability studies must be established under controlled conditions determined by the effective use of the product. The aim of this work was to evaluate the radiochemical stability of labeled molecules with {sup 131}I, {sup 123}I, {sup 153}Sm, {sup 18}F, {sup 51}Cr, {sup 177}Lu and {sup 111}In as well as {sup 67}Ga and {sup 201}Tl radiopharmaceuticals. Radiochemical purity was evaluated after production and in the validity period, with the maximum activity and in the recommended storage conditions. The analyses were carried out by thin-layer silica gel plate, paper chromatography and gel chromatography. The experimental results showed to be in accordance with the specified limits for all the analysed products. (author)

  19. Visualizing Protein Interactions and Dynamics: Evolving a Visual Language for Molecular Animation

    Science.gov (United States)

    Jenkinson, Jodie; McGill, Gael

    2012-01-01

    Undergraduate biology education provides students with a number of learning challenges. Subject areas that are particularly difficult to understand include protein conformational change and stability, diffusion and random molecular motion, and molecular crowding. In this study, we examined the relative effectiveness of three-dimensional…

  20. Plutonium stabilization and packaging system

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-05-01

    This document describes the functional design of the Plutonium Stabilization and Packaging System (Pu SPS). The objective of this system is to stabilize and package plutonium metals and oxides of greater than 50% wt, as well as other selected isotopes, in accordance with the requirements of the DOE standard for safe storage of these materials for 50 years. This system will support completion of stabilization and packaging campaigns of the inventory at a number of affected sites before the year 2002. The package will be standard for all sites and will provide a minimum of two uncontaminated, organics free confinement barriers for the packaged material.

  1. Sludge Stabilization Campaign blend plan

    International Nuclear Information System (INIS)

    This sludge stabilization blend plan documents the material to be processed and the order of processing for the FY95 Sludge Stabilization Campaign. The primary mission of this process is to reduce the inventory of unstable plutonium bearing sludge. The source of the sludge is residual and glovebox floor sweepings from the production of material at the Plutonium Finishing Plant (PFP). The reactive sludge is currently being stored in various gloveboxes at PFP. There are two types of the plutonium bearing material that will be thermally stabilized in the muffle furnace: Plutonium Reclamation Facility (PRF) sludge and Remote Mechanical C (RMC) Line material

  2. Sludge Stabilization Campaign blend plan

    Energy Technology Data Exchange (ETDEWEB)

    De Vries, M.L.

    1994-10-04

    This sludge stabilization blend plan documents the material to be processed and the order of processing for the FY95 Sludge Stabilization Campaign. The primary mission of this process is to reduce the inventory of unstable plutonium bearing sludge. The source of the sludge is residual and glovebox floor sweepings from the production of material at the Plutonium Finishing Plant (PFP). The reactive sludge is currently being stored in various gloveboxes at PFP. There are two types of the plutonium bearing material that will be thermally stabilized in the muffle furnace: Plutonium Reclamation Facility (PRF) sludge and Remote Mechanical C (RMC) Line material.

  3. STABILITY OF SWITCHED POLYNOMIAL SYSTEMS

    Institute of Scientific and Technical Information of China (English)

    Zhiqiang LI; Yupeng QIAO; Hongsheng QI; Daizhan CHENG

    2008-01-01

    This paper investigates the stability of (switched) polynomial systems. Using semi-tensor product of matrices, the paper develops two tools for testing the stability of a (switched) polynomial system. One is to convert a product of multi-variable polynomials into a canonical form, and the other is an easily verifiable sufficient condition to justify whether a multi-variable polynomial is positive definite. Using these two tools, the authors construct a polynomial function as a candidate Lyapunov function and via testing its derivative the authors provide some sufficient conditions for the global stability of polynomial systems.

  4. Typical entanglement of stabilizer states

    International Nuclear Information System (INIS)

    How entangled is a randomly chosen bipartite stabilizer state? We show that if the number of qubits each party holds is large, the state will be close to maximally entangled with probability exponentially close to 1. We provide a similar tight characterization of the entanglement present in the maximally mixed state of a randomly chosen stabilizer code. Finally, we show that typically very few Greenberger-Horne-Zeilinger states can be extracted from a random multipartite stabilizer state via local unitary operations. Our main tool is a concentration inequality which bounds deviations from the mean of random variables which are naturally defined on the Clifford group

  5. Unemployment and Subsequent Employment Stability

    DEFF Research Database (Denmark)

    Wulfgramm, Melike; Fervers, Lukas

    2015-01-01

    Recent labour market reforms in Europe have been aimed at activating non-employed people and shortening unemployment duration. While this should indisputably be a central policy aim, the exclusive focus on quick re-employment neglects the importance of its quality and stability. Therefore, this...... paper analyses the effect of labour market policy on re-employment stability in Europe. Combining EU-SILC longitudinal survey data with macro-data on labour market policy, we conduct multi-level survival analysis. Empirical evidence suggests that countries with more generous unemployment insurance and...... positive effect on re-employment stability on the other hand....

  6. Stability of Axisymmetric Pendular Rings

    CERN Document Server

    Fel, Leonid G

    2014-01-01

    Based on the Weierstrass representation of second variation we develop a non-spectral theory of stability for isoperimetric problem with minimized and constrained two-dimensional functionals of general type and free endpoints allowed to move along two given planar curves. We apply this theory to the axisymmetric pendular ring between two solid bodies without gravity to determine the stability of menisci with free contact lines. For catenoid and cylinder menisci and different solid shapes we determine the stability domain. The other menisci (unduloid, nodoid and sphere) are considered in a simple setup between two plates. We find the existence conditions of stable unduloid menisci with and without inflection points.

  7. Baking stability of acesulfame K.

    Science.gov (United States)

    Klug, C; von Rymon Lipinski, G W; Böttger, D

    1992-05-01

    The stability of acesulfame K during baking was investigated at different baking temperatures and baking times. The contents of acesulfame K in baked and unbaked doughs were determined by HPLC. The recovery rate of acesulfame K was independent of the baking conditions chosen and correlated with the recovery rate of acesulfame K in the unbaked doughs. As the stability of acesulfame K cannot only be affected by baking temperature and baking time but also by pH value and moisture content of the baked goods, additional stability investigations were performed with acidic fillings and apple pie. Even under these extreme baking conditions no decomposition of acesulfame K could be detected. PMID:1621451

  8. Plutonium stabilization and packaging system

    International Nuclear Information System (INIS)

    This document describes the functional design of the Plutonium Stabilization and Packaging System (Pu SPS). The objective of this system is to stabilize and package plutonium metals and oxides of greater than 50% wt, as well as other selected isotopes, in accordance with the requirements of the DOE standard for safe storage of these materials for 50 years. This system will support completion of stabilization and packaging campaigns of the inventory at a number of affected sites before the year 2002. The package will be standard for all sites and will provide a minimum of two uncontaminated, organics free confinement barriers for the packaged material

  9. 46 CFR 178.210 - Stability information.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 7 2010-10-01 2010-10-01 false Stability information. 178.210 Section 178.210 Shipping... information. (a) Stability information (stability details indicated on the Certificate of Inspection, a... section. Enough stability information, including stability calculations and assumptions made to use...

  10. Advancement of Molecular Morphology

    Institute of Scientific and Technical Information of China (English)

    顾江

    2004-01-01

    Molecular morphology is a new discipline of medical science that studies morphology at the molecular level. This includes the investigation of occurrence and distribution of proteins, peptides, DNA and RNA sequences at the tissue, cellular, and uhrastructural levels. Morphology is defined as a field of science investigating the shape,

  11. Accelerating Fermionic Molecular Dynamics

    OpenAIRE

    Clark, M. A.; Kennedy, A. D.

    2004-01-01

    We consider how to accelerate fermionic molecular dynamics algorithms by introducing n pseudofermion fields coupled with the nth root of the fermionic kernel. This reduces the maximum pseudofermionic force, and thus allows a larger molecular dynamics integration step size without hitting an instability in the integrator.

  12. The Variation and Stability Analysis of Wheat Dough Stability Time

    Institute of Scientific and Technical Information of China (English)

    TIAN Ji-chun; HU Rui-bo; DENG Zhi-ying; WANG Yan-xun

    2007-01-01

    Farinograph dough stability time is an important index for classifying wheat, and it often indicates the most appropriate end use for the wheat cultivars. This study aimed at the problem of large fluctuations in dough stability time that occurs during the commercial wheat production. The variations in the dough stability time and its consistency across locations and years were analyzed using 12 principal high-quality wheat cultivars (varieties) obtained from Shandong Province,China, which were grown at nine different locations for three successive years. The results showed that the coefficient of variation for the dough stability time ranged from 24.29 to 49.60% across different varieties, locations, and years. Additive main effects and multiplicative interaction (AMMI) analysis indicated that there were significant interactions for the dough stability time between the varieties, the growth locations, and the years. The genotype effect was the most noticeable, followed by the interaction of the genotype and the environment. The environmental effect was the least significant. The interactions between the varieties and the locations differ considerably, however, each cultivar (variety) apparently has a specific adaptability to the growth location. Therefore, for the successful commercial scale production of the high-quality wheat varieties, both the selection of proper cultivars and its most suitable growth locations to meet the desired requirements for the dough mixing stability time are important.

  13. MATLAB Stability and Control Toolbox Trim and Static Stability Module

    Science.gov (United States)

    Kenny, Sean P.; Crespo, Luis

    2012-01-01

    MATLAB Stability and Control Toolbox (MASCOT) utilizes geometric, aerodynamic, and inertial inputs to calculate air vehicle stability in a variety of critical flight conditions. The code is based on fundamental, non-linear equations of motion and is able to translate results into a qualitative, graphical scale useful to the non-expert. MASCOT was created to provide the conceptual aircraft designer accurate predictions of air vehicle stability and control characteristics. The code takes as input mass property data in the form of an inertia tensor, aerodynamic loading data, and propulsion (i.e. thrust) loading data. Using fundamental nonlinear equations of motion, MASCOT then calculates vehicle trim and static stability data for the desired flight condition(s). Available flight conditions include six horizontal and six landing rotation conditions with varying options for engine out, crosswind, and sideslip, plus three take-off rotation conditions. Results are displayed through a unique graphical interface developed to provide the non-stability and control expert conceptual design engineer a qualitative scale indicating whether the vehicle has acceptable, marginal, or unacceptable static stability characteristics. If desired, the user can also examine the detailed, quantitative results.

  14. Simulation of energetic stability of facetted l-glutamic acid nanocrystalline clusters in relation to their polymorphic phase stability as a function of crystal size.

    Science.gov (United States)

    Hammond, R B; Pencheva, K; Roberts, K J

    2005-10-27

    A molecular modeling approach is used to study the stability of different polymorphic forms of l-glutamic acid through building and optimizing molecular clusters of different sizes and shapes with the latter corresponding to the predicted crystal growth morphologies. The results reveal that the initially nucleating (according to Oswald rule) metastable (alpha) form is the more energetically stable form at small cluster sizes of ca. 200 molecular units, whereas the stable (beta) form is more stable when the cluster size is larger. PMID:16853527

  15. A systematic molecular circuit design method for gene networks under biochemical time delays and molecular noises

    Directory of Open Access Journals (Sweden)

    Chang Yu-Te

    2008-11-01

    Full Text Available Abstract Background Gene networks in nanoscale are of nonlinear stochastic process. Time delays are common and substantial in these biochemical processes due to gene transcription, translation, posttranslation protein modification and diffusion. Molecular noises in gene networks come from intrinsic fluctuations, transmitted noise from upstream genes, and the global noise affecting all genes. Knowledge of molecular noise filtering and biochemical process delay compensation in gene networks is crucial to understand the signal processing in gene networks and the design of noise-tolerant and delay-robust gene circuits for synthetic biology. Results A nonlinear stochastic dynamic model with multiple time delays is proposed for describing a gene network under process delays, intrinsic molecular fluctuations, and extrinsic molecular noises. Then, the stochastic biochemical processing scheme of gene regulatory networks for attenuating these molecular noises and compensating process delays is investigated from the nonlinear signal processing perspective. In order to improve the robust stability for delay toleration and noise filtering, a robust gene circuit for nonlinear stochastic time-delay gene networks is engineered based on the nonlinear robust H∞ stochastic filtering scheme. Further, in order to avoid solving these complicated noise-tolerant and delay-robust design problems, based on Takagi-Sugeno (T-S fuzzy time-delay model and linear matrix inequalities (LMIs technique, a systematic gene circuit design method is proposed to simplify the design procedure. Conclusion The proposed gene circuit design method has much potential for application to systems biology, synthetic biology and drug design when a gene regulatory network has to be designed for improving its robust stability and filtering ability of disease-perturbed gene network or when a synthetic gene network needs to perform robustly under process delays and molecular noises.

  16. Influence of polymer content on stabilizing milled amorphous salbutamol sulphate.

    Science.gov (United States)

    Balani, P N; Wong, S Y; Ng, W K; Widjaja, E; Tan, R B H; Chan, S Y

    2010-05-31

    The study investigates the influence of polyvinyl pyrrolidone (PVP) concentration on stabilizing the amorphous form of salbutamol sulphate (SS) before and after storage under ambient and elevated humidity conditions. Different mass ratios of SS and PVP (0-90wt%) were co-milled using a planetary ball mill. X-ray powder diffraction (XRPD), high sensitivity differential scanning calorimetry (HSDSC), dynamic vapor sorption (DVS), infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and Raman microscopy (RM) were used to analyze the stability of the co-milled mixtures against heat and humidity treatments as well as storage at different humidity conditions. Prior storage, DSC and DVS analyses revealed that re-crystallization of amorphous SS was suppressed above PVP content of 33 wt%. Probable hydrogen bond interaction between SS and PVP was found in FT-IR analysis. XRPD diffractograms and SEM analysis showed stability against re-crystallization was achieved in the co-milled mixtures with a minimum PVP content of 80 wt% after storage. Homogeneous distribution of SS and PVP from RM analysis showed fine clustering of SS and PVP, suggesting the formation of an amorphous dispersion at molecular level. The results provide insights on the application of thermal and humidity treatments, accelerated stability testing and investigations on drug-excipient interactions to predict the minimum ratio of an excipient for stabilizing the amorphous state of a milled API. PMID:20211717

  17. The Role of Cross-Chain Ionic Interactions for the Stability of Collagen Model Peptides

    OpenAIRE

    Keshwani, Neelam; Banerjee, Shounak; Brodsky, Barbara; Makhatadze, George I.

    2013-01-01

    The contribution of ionic interactions to the stability of the collagen triple helix was studied using molecular dynamics (MD) simulations and biophysical methods. To this end, we examined the stability of a host-guest collagen model peptide, Ac-GPOGPOGPYGXOGPOGPO-NH2, substituting KGE, KGD, EGK, and DGK for the YGX sequence. All-atom, implicit solvent MD simulations show that the fraction of cross-chain ionic interactions formed is different, with the most pronounced in the KGE and KGD seque...

  18. Determination of stability in dressing salad lyophilized by digital image processing

    OpenAIRE

    Silva, Kelly; Ferreira, E. C.; A.L. Amaral; Leão, M. H. M. Rocha; M. A. Z. Coelho

    2012-01-01

    Digital image processing (DIP) is a powerful tool that can be used to describe the loss of emulsion stability by molecular diffusion or coalescence. The stability of salad dressings (lemon juice and extra virgin olive oil) microencapsulated with biopolymers (without sorbitol) was analyzed by fluorescence DIP for a 110 days period. The emulsions were stored both refrigerated (4ºC) and at room temperature (27ºC). In addition, sorbitol was added to a formulation stored under refri...

  19. Stability of holonomic quantum computations

    OpenAIRE

    Kuvshinov, V. I.; Kuzmin, A. V.

    2003-01-01

    We study the stability of holonomic quantum computations with respect to errors in assignment of control parameters. The general expression for fidelity is obtaned. In the small errors limit the simple formulae for the fidelity decrease rate is derived.

  20. Oxidative stability of marine phospholipids

    DEFF Research Database (Denmark)

    Lu, Henna Fung Sieng; Nielsen, Nina Skall; Baron, Caroline Pascale;

    Many studies have shown that marine phospholipids (MPL) provide more advantages than fish oil. They have better bioavailability, better resistance towards oxidation and higher content of eicosapentaenoic acids (EPA) and docosahexaenoic acids (DHA) than oily triglycerides (fish oil). The objective...... of this study is to investigate the oxidative and hydrolytic stability of MPL. In addition, this study also investigates the effect of chemical composition of MPL and Maillard reaction (interaction between lipids oxidation products with the residue of amino acids) on MPL emulsions’ stability. Firstly, MPL were...... prepared in the form of emulsions by high pressure homogenizer. Then, the oxidative and hydrolytic stability of phospholipids was investigated by measurement of simple chemical analyses such as Peroxide Value and Free Fatty Acids, and 31PNMR after 32 days storage at 2ºC. The oxidative stability of MPL...