Simulation of heterogeneous nucleation in liquid argon with particulate matter molecular dynamics methods

2018 ◽  
Vol 56 (5) ◽  
pp. 905-908
Author(s):  
V. Malyshev ◽  
◽  
E. Moiseeva ◽  
Keyword(s):  
Molecular Dynamics ◽  
Particulate Matter ◽  
Heterogeneous Nucleation ◽  
Liquid Argon ◽  
Molecular Dynamics Methods

Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale

2017 ◽  
Vol 17 (23) ◽  
Author(s):  
Gerard Martínez-Rosell ◽  
Toni Giorgino ◽  
Matt J. Harvey ◽  
Gianni de Fabritiis
Keyword(s):  
Molecular Dynamics ◽  
Drug Discovery ◽  
Molecular Dynamics Methods

Molecular dynamics simulation of vaporization of an ultra-thin liquid argon layer on a surface

2002 ◽  
Vol 45 (10) ◽  
pp. 2087-2100 ◽  
Author(s):  
Pan Yi ◽  
D. Poulikakos ◽  
J. Walther ◽  
G. Yadigaroglu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Argon ◽  
Dynamics Simulation

Microstructure evolution and plastic deformation of Ni47Co53 alloy under tension

CrystEngComm ◽  
2022 ◽  
Author(s):  
ruibo ma ◽  
Lili Zhou ◽  
Yong-Chao Liang ◽  
Ze-an Tian ◽  
Yun-Fei Mo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Rapid Solidification ◽  
Microstructural Evolution ◽  
Microstructure Evolution ◽  
Cooling Rates ◽  
Solidification Processes ◽  
Molecular Dynamics Methods

To investigate microstructural evolution and plastic deformation under tension conditions, the rapid solidification processes of Ni47Co53 alloy are first simulated by molecular dynamics methods at cooling rates of 1011, 1012...

Comparing the Ability of Enhanced Sampling Molecular Dynamics Methods To Reproduce the Behavior of Fluorescent Labels on Proteins

2015 ◽  
Vol 11 (7) ◽  
pp. 3455-3465 ◽  
Author(s):  
Katarzyna Walczewska-Szewc ◽  
Evelyne Deplazes ◽  
Ben Corry
Keyword(s):  
Molecular Dynamics ◽  
Fluorescent Labels ◽  
Enhanced Sampling ◽  
Molecular Dynamics Methods

Thermal Conductivity Computation of Nanofluids by Equilibrium Molecular Dynamics Simulation: Nanoparticle Loading and Temperature Effect

2007 ◽  
Vol 1022 ◽  
Author(s):  
Suranjan Sarkar ◽  
R. Panneer Selvam
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Effective Thermal Conductivity ◽  
Copper Nanoparticles ◽  
Base Fluid ◽  
Liquid Argon ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Solid Copper

AbstractA model nanofluid system of copper nanoparticles in argon base fluid was successfully modeled by molecular dynamics simulation. The interatomic interactions between solid copper nanoparticles, base liquid argon atoms and between solid copper and liquid argon were modeled by Lennard Jones potential with appropriate parameters. The effective thermal conductivity of the nanofluids was calculated through Green Kubo method in equilibrium molecular dynamics simulation for varying nanoparticle concentrations and for varying system temperatures. Thermal conductivity of the basefluid was also calculated for comparison. This study showed that effective thermal conductivity of nanofluids is much higher than that of the base fluid and found to increase with increased nanoparticle concentration and system temperature. Through molecular dynamics calculation of mean square displacements for basefluid, nanofluid and its components, we suggested that the increased movement of liquid atoms in the presence of nanoparticle was probable mechanism for higher thermal conductivity of nanofluids.

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