Molecular dynamics simulation by atomic mass weighting
نویسندگان
چکیده
منابع مشابه
Investigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
متن کاملAtomic dynamics of alumina melt: A molecular dynamics simulation study
The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations. The model has been shown to reproduce accurately the static structure factors S(Q) from neutron and x-ray diffraction and the dynamic structure factor S(Q,ω) from inelastic ...
متن کاملMolecular dynamics simulation of atomic friction: A review and guide
Related Articles Influence of parasitic capacitances on conductive AFM I-V measurements and approaches for its reduction J. Vac. Sci. Technol. B 31, 01A108 (2013) Effects of polarity and surface treatment on Gaand N-polar bulk GaN J. Vac. Sci. Technol. B 30, 051210 (2012) Optical emission characteristics of mediumto high-pressure N2 dielectric barrier discharge plasmas during surface modificati...
متن کاملInvestigation of isomorph-invariance in liquid methane by molecular dynamics simulation
In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....
متن کاملSeparation of ibuprofen drugs enantiomers by using chiral carbon nanotube with molecular dynamics simulation
Background: The separation of drug enantiomers in the pharmaceutical industry is of great importance since most organic compounds are chiral. The main purpose of this study was to calculate the binding energy of ibuprofen isomers interacting with the CNT, according to various adsorption configurations. Moreover, we have evaluated the performance of (16.4) chiral carbon nanotube for separation o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Journal
سال: 1990
ISSN: 0006-3495
DOI: 10.1016/s0006-3495(90)82424-3