Molecular Dynamics Simulation of 1,2-Dimethoxyethane/Water Solutions. 2. Dynamical Properties

1998 ◽  
Vol 102 (47) ◽  
pp. 9565-9570 ◽  
Author(s):  
Dmitry Bedrov ◽  
Oleg Borodin ◽  
Grant D. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Solutions ◽  
Dynamical Properties

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1342-1344 ◽  
Author(s):  
W. Drabowicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions ◽  
Frequency Spectra ◽  
Autocorrelation Functions ◽  
Dynamical Properties

AbstractA molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution functions, translational and rotational autocorrelation functions and their associated frequency spectra.

Investigation of thermal, structural and dynamical properties of (Aux–Cuy–Niy)N=32,108,256 ternary nanosystems: effect of Au addition to Cu–Ni bimetallic nanoclusters via MD simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67619-67629 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Mohsen Abbaspour ◽  
Esmat Mehrjouei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Heating And Cooling ◽  
Bimetallic Nanoclusters ◽  
Dynamical Properties ◽  
Metallic Nanoclusters

In this work, we have investigated the heating and cooling processes for ternary metallic nanoclusters with different Au mole fractions using molecular dynamics simulation.

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