Molecular Dynamics Simulation of Diffusion and O2 Dissolution in Water Using Four Water Molecular Models

2021 ◽  
Vol 168 (3) ◽  
pp. 034520
Author(s):  
Linhao Fan ◽  
Yun Wang ◽  
Kui Jiao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Molecular Models

Molecular Dynamics Simulation of Transport and Structural Properties of CO2 Using Different Molecular Models

2015 ◽  
Vol 60 (8) ◽  
pp. 2188-2196 ◽  
Author(s):  
Haimin Zhong ◽  
Shuhui Lai ◽  
Jinyang Wang ◽  
Wenda Qiu ◽  
Hans-Dietrich Lüdemann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Dynamics Simulation ◽  
Molecular Models

scholarly journals Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field

2021 ◽  
Author(s):  
Maziar Fayaz-Torshizi ◽  
Erich A. Müller
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Molecular Models ◽  
Coarse Grained Molecular Dynamics

A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystals.

scholarly journals Partial Molar Volume of NaCl and CsCl in Mixtures of Water and Methanol by Experiment and Molecular Simulation

2018 ◽  
Author(s):  
Maximilian Kohns ◽  
Martin Horsch ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molar Volume ◽  
Molecular Simulation ◽  
Partial Molar Volume ◽  
Mixed Solvent ◽  
Empirical Correlation ◽  
Dynamics Simulation ◽  
Molecular Models ◽  
Temperature Range

Densities of solutions of NaCl and CsCl in mixtures of water and methanolare determined by experiment and molecular dynamics simulation. Both experimentsand simulations cover the concentration range up to the solubilitylimit of the salt in the temperature range 288.15 ? T / K ? 318.15 at ambientpressure. Non-polarizable molecular models from the literature are usedfor the ions and solvents. The partial molar volume of the salts at in?nitedilution in the mixed solvent is determined from an empirical correlation ofthe data. The mixed solvent e?ects on the density and the partial molarvolumes of the salts are well predicted by the molecular models.

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