Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

Presented here is the two-phase thermodynamic (2PT) model for the calculation of energy and entropy of molecular fluids from the trajectory of molecular dynamics (MD) simulations. In this method, the density of state (DoS) functions (including the normal modes of translation, rotation, and intramolecular vibration motions) are determined from the Fourier transform of the corresponding velocity autocorrelation functions. A fluidicity parameter (f), extracted from the thermodynamic state of the system derived from the same MD, is used to partition the translation and rotation modes into a diffusive, gas-like component (with 3Nf degrees of freedom) and a nondiffusive, solid-like component. The thermodynamic properties, including the absolute value of entropy, are then obtained by applying quantum statistics to the solid component and applying hard sphere/rigid rotor thermodynamics to the gas component. The 2PT method produces exact thermodynamic properties of the system in two limiting states: the nondiffusive solid state (where the fluidicity is zero) and the ideal gas state (where the fluidicity becomes unity). We examine the 2PT entropy for various water models (F3C, SPC, SPC/E, TIP3P, and TIP4P-Ew) at ambient conditions and find good agreement with literature results obtained based on other simulation techniques. We also validate the entropy of water in the liquid and vapor phases along the vapor-liquid equilibrium curve from the triple point to the critical point. We show that this method produces converged liquid phase entropy in tens of picoseconds, making it an efficient means for extracting thermodynamic properties from MD simulations.

Exact energy eigenvalues for an attractive Coulomb potential with zero-radius hard core

Following a peratization procedure, the exact energy eigenvalues for an attractive Coulomb potential, with a zero-radius hard core, are obtained as roots of a certain combination of di-gamma functions. The physical significance of this entirely new energy spectrum is discussed.

As-deposited near-single crystalline high Tc and Jc superconducting thin films by a pulsed lased deposition process

As-deposited high Tc superconducting Y1Ba2Cu3O7−x films with zero resistance temperatures of similar, equals89 K and critical current densities about 0.7×106 A/cm2 at 77 K have been reproducibly fabricated at a substrate holder temperature at 650°C, using pulsed laser deposition, without post-annealing. One key to these results is the injection of gaseous oxygen into laser produced plume just in front of the target. In this way, the correct amount of oxygen is incorporated into the as-grown film so that post-deposition treatment becomes unnecessary. Axial ion channeling in these as-deposit high Tc superconducting films on (100) SrTiO3 and X-ray photoelectron spectroscopy (XPS) on the film surfaces were performed. Angular yield profile near the film surface for Ba, and the surface peak intensity were measured using 3 MeV He ions. For channeling normal to the substrate a minimum yield of 7%, compared to similar, equals3% for single crystals, was obtained. The results of ion channeling and XPS studies indicate that the as-deposited films have good crystallinity as well as toichiometry to within similar, equals1 nm of the film surface. The in-situ growth of such high Tc and Jc films is an important step in the use of the laser deposition technique to fabricate multilayer structures and the surface perfection is of importance in tunneling devices such as Josephson junctions.

Field induced spin reorientation transition in epitaxial La0.5Sr0.5CoO3 films

Strained epitaxial La0.5Sr0.5CoO3 films are grown on LaAlO3 substrate. Structural, electrical,and magnetic measurements were carried out. Out of plane lattice parameter of the film undergoes compressive strain and the coercivity is enhanced. The zero field cooled (ZFC) magnetization curve for a field applied parallel to the film plane shows a jump, which suggests a spin reorientation transition (SRT), while ZFC magnetization for a field applied perpendicular to the film plane is featureless. This jump in magnetization is shifted to higher temperatures when the magnetic field is reduced. The SRT is attributed to the strain in the film. (C) 2010 Elsevier B.V. All rights reserved.

High-yield bacterial expression and structural characterization of recombinant human insulin-like growth factor binding protein-2

The diverse biological activities of the insulin-like growth factors (IGF-1 and IGF-2) are mediated by the IGF-1 receptor (IGF-1R). These actions are modulated by a family of six IGF-binding proteins (ICFBP-1-6; 22-31 kDa) that via high affinity binding to the IGFs (K-D similar to 300-700 pM) both protect the IGFs in the circulation and attenuate IGF action by blocking their receptor access In recent years, IGFBPs have been implicated in a variety of cancers However, the structural basis of their interaction with IGFs and/or other proteins is not completely understood A critical challenge in the structural characterization of full-length IGFBPs has been the difficulty in expressing these proteins at levels suitable for NMR/X-ray crystallography analysis Here we describe the high-yield expression of full-length recombinant human IGFBP-2 (rhIGFBP-2) in Eschericha coli Using a single step purification protocol, rhIGFBP-2 was obtained with >95% purity and structurally characterized using NMR spectroscopy. The protein was found to exist as a monomer at the high concentrations required for structural studies and to exist in a single conformation exhibiting a unique intra-molecular disulfide-bonding pattern The protein retained full biologic activity. This study represents the first high-yield expression of wild-type recombinant human IGFBP-2 in E coli and first structural characterization of a full-length IGFBP (C) 2010 Elsevier Inc. All rights reserved

A convenient and high-yield synthesis for pyridinium and metal hexafluorocomplexes of vanadium, chromium, iron and cobalt

Pyridinium poly(hydrogen fluoride) reacts with the oxide of vanadium(V) and chlorides of chromium(III), iron (III) and Co(II) at room temperature forming the pyridinium salts of hexafluoro vanadate(V), hexafluorochromate(III), hexafluoroferrate(III) and hexafluorocobaltate(II) in near quantitative yields (80%). These pyridinium salts are the precursors for the preparation of the alkali metal hexafluorometallates by metathetic reactions in acetonitrile medium with the corresponding metal chlorides. The prepared salts have been identified by their infrared spectral data and elemental analysis.

A Resonant Integrator Based PLL and AC Current Controller for Single Phase Grid Connected PWM-VSI

Grid connected PWM-VSIs are being increasingly used for applications such as Distributed Generation (DG), power quality, UPS etc. Appropriate control strategies for grid synchronisation and line current regulation are required to establish such a grid interconnection and power transfer. Control of three phase VSIs is widely reported in iterature. Conventionally, dq control in Synchronous Reference Frame(SRF) is employed for both PLL and line current control where PI-controllers are used to track the DC references. Single phase systems do not have defined direct (d) and quadrature (q) axis components that are required for SRF transformation. Thus, references are AC in nature and hence usage of PI controllers cannot yield zero steady state errors. Resonant controllers have the ability to track AC references accurately. In this work, a resonant controller based single phase PLL and current control technique are being employed for tracking grid frequency and the AC current reference respectively. A single phase full bridge converter is being operated as a STATCOM for performance evaluation of the control scheme.

Influence of strain softening on the fracture of plain concrete beams

Fracture behaviour of notched and un-notched plain concrete slender beams subjected to three-point or four-point bending is analyzed through a one-dimensional model, also called Softening Beam Model. Fundamental equations of equilibrium are used to develop the model. The influence of structural size in altering the fracture mode from brittle fracture to plastic collapse is explained through the stress distribution across the uncracked ligament obtained by varying the strain softening modulus. It is found that at the onset of fracture instability, stress at the crack tip is equal to zero. The maximum load and fracture load are found to be different and a unique value for the fracture load is obtained. It is shown that the length of the fracture process zone depends on the value of the strain softening modulus. Theoretical limits for fracture process zone length are also calculated. Several nonlinear fracture parameters, such as, crack tip opening displacement, crack mouth opening displacement and fracture energy are computed for a wide variety of beam specimens reported in the literature and are found to compare very well with experimental and theoretical results. It is demonstrated that by following a simple procedure, both pre-peak and post-peak portions of load versus crack mouth opening displacement curve can be obtained quite accurately. Further, a simple procedure to calculate the maximum load is also developed. The predicted values of maximum load are found to agree well with the experimental values. The Softening Beam Model (SBM), proposed in this investigation is very simple and is based on rational considerations. It can completely describe the fracture process from the beginning of formation of the fracture process zone till the onset of fracture instability.A l'aide d'un modèle unidimensionnel dit ldquoSoftening Beam Modelrdquo (SBM), on analyse le comportement à rupture de poutres élancées pleines entaillées ou non, soumises en flexion en trois ou quatre points. Des équations fondamentales d'équilibre sont utilisées pour développer le modèle. On explique l'influence de la taille du composant sur l'altération du mode de rupture en rupture fragile et en effondrement plastique par la distribution par la distribution des contraintes sur le ligament non fissuré lorsque varie le module d'adoucissement. On trouve que la contrainte à l'extrémité de la fissure est nulle est nulle au début de l'instabilité de la rupture. La charge maximum et la charge à la rupture sont trouvées différentes, et on obtient une valeur unique de la charge à la rupture. On montre que la longueur de la zone concernée par le processus de rupture d'pend de la valeur du module d'adoucissement. On calcule également les limites théoriques de longueur de cette zone. Divers paramètres de rupture non linéaire sont calculés pour une large gamme d'éprouvettes en poutres reprises dans la littérature; on trouve qu'il existe une bonne concordance avec les résultats expérimentaux et théoriques. On démontre qu'en suivant une procédure simple on peut obtenir avec une bonne précision la courbe reliant les portions avant et après le pic de sollicitation en fonction du COD de la fissure. En outre, on développe une procédure simple pour calculer la charge maximum. Les valeurs prédites sont en bon accord avec les valeurs expérimentales. Le modèle SBM proposé est très simple et est basé sur des considérations rationnelles. Il est susceptible de décrire complètement le processus de rupture depuis le début de la formation de la zone intéressée jusqu'à l'amorçage de la rupture instable.

2-Dimensional Linear-Stability of Premixed Laminar Flames Under Zero-Gravity

This paper reports on the numerical study of the linear stability of laminar premixed flames under zero gravity. The study specifically addresses the dependence of stability on finite rate chemistry with low activation energy and variable thermodynamic and transport properties. The calculations show that activation energy and details of chemistry play a minor role in altering the linear neutral stability results from asymptotic analysis. Variable specific heat makes a marginal change to the stability. Variable transport properties on the other hand tend to substantially enhance the stability from critical wave number of about 0.5 to 0.20. Also, it appears that the effects of variable properties tend to nullify the effects of non-unity Lewis number. When the Lewis number of a single species is different from unity, as will happen in a hydrogen-air premixed flame, the stability results remain close to that of unity Lewis number.

A Convenient High-Yield Room-Temerature Synthesis of Mixed Tri(Amino) Silanes by Transmination of Tris(Dicyclohexylamino) Silane And-Their Characterization

Tris(dicyclohexylamino)silane. (DCA)3SiH. is prepared by the reaction of trichlorosilane with dicyclohexylamine. This is found to undergo transamination reactions with other secondary amines (R2NH). such as pyrrolidine, piperidine, hexamethyleneimine. morpholine. N-methylpiperazine and diethylamine to yield mixed tri(amino)silanes of the formula (DCA)(R2N)2SiH in quantitative yields. These new derivatives are found to be moisture sensitive and hydrolyze to yield their respective amines, hydrogen and silica. They are found to be stable in an inert atmosphere. They have been characterized by IR, NMR (H-1, Si-29), mass spectroscopy and CHN analysis. N-15 NMR for one of the compounds has been done.

Behaviour of the curve of critical exponents near and away from a double critical point

To investigate the nature of the curve of critical exponents (as a function of the distance from a double critical point), we have combined our measurements of the osmotic compressibility with all published data for quasibinary liquid mixtures. This curve has a parabolic shape. An explanation of this result is advanced in terms of the geometry of the coexistence dome, which is contained in a triangular prism.

High accuracy curve fits for chirality, length and diameter dependent initial modulus of single walled carbon nanotubes

Many previous studies regarding the estimation of mechanical properties of single walled carbon nanotubes (SWCNTs) report that, the modulus of SWCNTs is chirality, length and diameter dependent. Here, this dependence is quantitatively described in terms of high accuracy curve fit equations. These equations allow us to estimate the modulus of long SWCNTs (lengths of about 100-120 nm) if the value at the prescribed low lengths (lengths of about 5-10 nm) is known. This is supposed to save huge computational time and expense. Also, based on the observed length dependent behavior of SWCNT initial modulus, we predict that, SWCNT mechanical properties such as Young's modulus, secant modulus, maximum tensile strength, failure strength, maximum tensile strain and failure strain might also exhibit the length dependent behavior along with chirality and length dependence. (C) 2010 Elsevier B.V. All rights reserved.

High Yield Room Temperature Synthesis And Spectral Studies Of Tri(Amino)Silanes: (R2n)3SIH

Tri(amino)silanes were prepared by the condensation of trichlorosilane with secondary amines in 1:6 molar ratio. Reactions of trichlorosilane with pyrrolidine, piperidine, hexamethyleneimine, morpholine, N-methylpiperazine and diethylamine afford the tri(amino)silanes in nearly quantitative yields. Their physical and spectroscopic properties are discussed. All these compounds are highly sensitive to moisture and hydrolyse to silica and the respective amine with the evolution of hydrogen. The compounds have been characterised by IR, 1H NMR, [1H]29Si NMR spectroscopic methods and CHN elemental analysis.