Under these conditions the structure of the band is particularly simple and amenable to analysis; the results of a profile analysis of the present spectra are compared with the higher temperature and density results in paper I (Mactaggart and Welsh) of this series. The long observed splitting ...
MOLECULAR DYNAMICS STUDIES OF THERMAL INDUCED CHEMISTRY IN TATB. A reactive force field (ReaxFF) is used with molecular dynamics to probe the chemistry induced by intense heating (‘accelerated cook-off’) of 1,3,5-triam... Quenneville,J.,Germann,... - 《Aip Conference Proceedings》 被引量...
Molecular dynamics study of solvation in urea water solution Correlation functionsIn order to study the effect of urea on water structure, a molecular dynamics simulation of a dilute aqueous urea solution has been ... RA Kuharski,PJ Rossky - 《Journal of the American Chemical Society》 被引量:...
The self-propagating reaction was studied by means of molecular dynamics simulations. We determined the front characteristics and investigated the elemental mechanics that trigger propagation. Both dissolution of Ni in amorphous Al and sustained crystallization of the B2-NiAl intermetallic compound were ...
Molecular Dynamics Studies on Dynamic Wetting, Droplet Rapid Contact Line Advancement and Nanosuspension Drop Self-Pinning PhenomenonDroplet wetting and spreading across a solid substrate is a fascinating fluid mechanics phenomenon. Recently, the behavior of nano-fluids, or fluid suspensions containing ...
Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters II: Crystal Nucleation from Molten (RbCl) 256 and (RbCl) 500 Clusters Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters III: Structures, Properties, and Crystal Nucleation of Iron Nanoparticle Fe331. J....
Several molecular dynamics (MD) simulations have been performed in order to obtain structural information on ionic liquids (ILs) based on amino-acid anions. Six hydrophilic ILs containing cholinium or imidazolium cations combined with alaninate, glycinate or lysinate anions were modelled using the all...
Molecular dynamicsReinforcement mechanismMechanical propertiesGraphene nanoplatelets (GNPs) have been widely used, to strengthen different types of materials including polymers, ceramics, and metals due to their extraordinarily high strength. In this work, we, investigated the influence of GNPs on the ...
Molecular dynamics simulations are used to calculate the melting point and some aspects of high-temperature solid-state phase transitions of ammonium nitrate (AN). The force field used in the simulations is that developed by Sorescu and Thompson [J. Phys. Chem. A105, 720 (2001)] to describe ...
We have probed the effect of a model hydrophilic surface, rutile TiO2, on the full-length amyloid beta (Aβ1–42) monomer using molecular dynamics simulations. The rutile surface brings about sharp changes in the peptide's intrinsic behavior in a distance-dependent manner. The intrinsic collapse...