The equation of state the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well its second-order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments imposed up 60 GPa temperatures chosen between 100 900 K in conjunction...

A force field of the triclinic framework of AlPO(4)-34, important in methanol-hydrocarbon conversion reactions, was developed using an empirical potential function. Molecular dynamics simulation of an AlPO(4)-34 triclinic framework segment of 1216 atoms, containing the template molecules isopropylamine and water, was performed with explicit consideration of atomic charges. The average RMS diffe...

Non-intrusive hydroxyl radical (OH) planar laser-induced fluorescence (PLIF) measurements were obtained in configuration C of the University of Virginia supersonic combustion experiment. The combustion of hydrogen fuel injected through an unswept compression ramp into a supersonic cross-flow was imaged over a range of streamwise positions. Images were corrected for optical distortion, variation...

Realistic molecular dynamics simulations of polyaminocarboxylate complexes of gadolinium (III) ion in water are performed, providing coordination numbers and average residence times in quantitative agreement with available experimental data. A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates that charge transfer between the ion and the ligand ...

NMR chemical shifts for an L-alanine molecular crystal are calculated using ab initio plane wave density functional theory. Dynamical effects including anharmonicity may be included by averaging chemical shifts over an ensemble of structural configurations generated using molecular dynamics (MD). The time scales required mean that ab initio MD is prohibitively expensive. Yet the sensitivity of ...

We consider continuous-time stochastic compartmental models which can be applied in veterinary epidemiology to model the within-herd dynamics of infectious diseases. We focus on an extension of Markovian epidemic models, allowing the infectious period of an individual to follow a Weibull distribution, resulting in more flexible modelling for many diseases. Following a Bayesian approach we show ...

in this report, we describe a procedure for in-silico design of a novel haloalkane dehalogenase protein that exhibits luciferase property which can be potentially used in biosensor applications. from a pdb blast search, the selected haloalkane dehalogenase (pdb code: 1ede) had a close structural homology with a lucifearse (pdb code: 2psj chain a) sharing an identity of 33%. initially, the amino...

We present a theoretical approach which maps polymer blends onto mixtures of soft-colloidal particles. The analytical mesoscale pair correlation functions reproduce well data from united atom molecular dynamics simulations of polyolefin mixtures without fitting parameters. The theory exactly recovers the analytical expressions for density and concentration fluctuation structure factors of soft-...