Non-equilibrium molecular dynamics simulation as a method of calculating thermodynamic coefficients

Fluid Phase Equilibria ◽

10.1016/j.fluid.2016.03.019 ◽

2016 ◽

Vol 421 ◽

pp. 1-8 ◽

Author(s):

Hiroki Matsubara ◽

Gota Kikugawa ◽

Takeshi Bessho ◽

Seiji Yamashita ◽

Taku Ohara

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation

Molecular Simulation ◽

10.1080/08927022.2011.636813 ◽

2012 ◽

Vol 38 (7) ◽

pp. 540-553 ◽

Author(s):

Hendrik Frentrup ◽

Carlos Avendaño ◽

Martin Horsch ◽

Alaaeldin Salih ◽

Erich A. Müller

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Investigation of Binding Affinity between Potential Antiviral Agents and PB2 Protein of Influenza A: Non-equilibrium Molecular Dynamics Simulation Approach

International Journal of Medical Sciences ◽

10.7150/ijms.46231 ◽

2020 ◽

Vol 17 (13) ◽

pp. 2031-2039

Author(s):

Tri Pham ◽

Hoang Linh Nguyen ◽

Tuyn Phan-Toai ◽

Hung Nguyen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binding Affinity ◽

Influenza A ◽

Antiviral Agents ◽

Dynamics Simulation ◽

Simulation Approach ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Non-equilibrium molecular dynamics simulation study on permeation phenomena of LJ particles in slit-shaped membranes with periodic belt-like heterogeneous surfaces

Fluid Phase Equilibria ◽

10.1016/j.fluid.2007.01.030 ◽

2007 ◽

Vol 257 (2) ◽

pp. 190-194 ◽

Author(s):

Ken-ichiro Yonemori ◽

Atsushi Takitani ◽

Shin-ichi Furukawa ◽

Tomoshige Nitta ◽

Hideaki Takahashi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Heterogeneous Surfaces ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Calculation of friction coefficient of a solid-liquid interface via a non-equilibrium molecular dynamics simulation

Bulletin of Materials Science ◽

10.1007/bf02745547 ◽

1999 ◽

Vol 22 (5) ◽

pp. 873-876 ◽

Author(s):

Sundaram Balasubramanian ◽

Christopher J Mundy

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Friction Coefficient ◽

Liquid Interface ◽

Dynamics Simulation ◽

Non Equilibrium Molecular Dynamics ◽

Solid Liquid Interface ◽

Solid Liquid ◽

Non Equilibrium

Download Full-text

Temperature Dependence of Thermal Diffusion Factor for Isotopic Binary Mixtures by Non-Equilibrium Molecular Dynamics Simulation

Journal of the Physical Society of Japan ◽

10.1143/jpsj.72.2260 ◽

2003 ◽

Vol 72 (9) ◽

pp. 2260-2264 ◽

Author(s):

Saeed Yeganegi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Temperature Dependence ◽

Binary Mixtures ◽

Thermal Diffusion ◽

Dynamics Simulation ◽

Diffusion Factor ◽

Thermal Diffusion Factor ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Non-equilibrium molecular dynamics simulation and generalized hydrodynamics of transverse modes in molecular fluids

Molecular Physics ◽

10.1080/00268978100102911 ◽

1981 ◽

Vol 44 (4) ◽

pp. 945-965 ◽

Author(s):

Michael P. Allen ◽

Daniel Kivelson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Molecular Fluids ◽

Transverse Modes ◽

Generalized Hydrodynamics ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Calculation of diffusion coefficients for carbon dioxide + solute system near the critical conditions by non-equilibrium molecular dynamics simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2004.01.014 ◽

2004 ◽

Vol 219 (1) ◽

pp. 55-60 ◽

Author(s):

Hidenori Higashi ◽

Tsuyoshi Oda ◽

Yoshio Iwai ◽

Yasuhiko Arai

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Diffusion Coefficients ◽

Dynamics Simulation ◽

Critical Conditions ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Non-equilibrium molecular dynamics simulation study of the frequency dependent conductivity of a primitive model electrolyte in a nanopore

Molecular Physics ◽

10.1080/00268970110110257 ◽

2002 ◽

Vol 100 (10) ◽

pp. 1497-1505 ◽

Author(s):

YUK WAI TANG ◽

ISTVÁN SZALAI ◽

KWONG-YU CHAN

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Frequency Dependent ◽

Primitive Model ◽

Frequency Dependent Conductivity ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Investigation of nanoparticle aggregation effect on thermal properties of nanofluid by a combined equilibrium and non-equilibrium molecular dynamics simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2014.04.019 ◽

2014 ◽

Vol 197 ◽

pp. 14-22 ◽

Author(s):

Mina Sedighi ◽

Ali Mohebbi

Keyword(s):

Molecular Dynamics ◽

Thermal Properties ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Nanoparticle Aggregation ◽

Aggregation Effect ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text

Non-equilibrium molecular dynamics simulation of dense fluid methane

Chemical Physics Letters ◽

10.1016/0009-2614(86)80176-2 ◽

1986 ◽

Vol 129 (1) ◽

pp. 92-98 ◽

Author(s):

A.D. Simmsons ◽

P.T. Cummings

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Dense Fluid ◽

Non Equilibrium Molecular Dynamics ◽

Non Equilibrium

Download Full-text