Exploration of conformational phase space in polymer melts: A comparison of parallel tempering and conventional molecular dynamics simulations

comparison between to versions of the SAFT EOS in the study of PVT and VLE phase behavior of pure polymer melts and binary polymer solutions

A comparison of neutron scattering studies and computer simulations of polymer melts

Neutron scattering and computer simulations are powerful tools for studying structural and dynamical properties of condensed matter systems in general and of polymer melts in particular. When neutron scattering studies and quantitative atomistic molecular dynamics simulations of the same material are combined, synergy between the methods can result in exciting new insights into polymer melts no...

Phase changes in 38 - atom Lennard - Jones clusters . II : A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles

Phase changes in 38-atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles Abstract We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the mol...

A Space-Time Multilevel Method For Molecular Dynamics Simulations

We present a novel multiscale approach for molecular dynamics simulations. It is aimed at bridging discrete scales with either coarse grained discrete or continuum scales. The method consists of the waveform relaxation scheme aimed at capturing the high frequency response of atomistic vibrations and a coarse scale solution in space and time aimed at resolving smooth features (in both space and ...

Gyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations

The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...