Thermophysical Properties of Two-Component Mixtures of n-Nonylbenzene or 1,3,5-Triisopropylbenzene with n-Hexadecane or n-Dodecane at 0.1 MPa: Experimentally Measured Densities, Viscosities, and Speeds of Sound and Molecular Packing Modeled Using Molecular Dynamics Simulations

2021 ◽  
Vol 66 (3) ◽  
pp. 1442-1456
Author(s):  
Dianne J. Luning Prak ◽  
Judith A. Harrison ◽  
Brian H. Morrow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Molecular Packing ◽  
Speeds Of Sound ◽  
Two Component ◽  
Dynamics Simulations

Liquid dibromomethane under pressure: a computational study

2021 ◽  
Vol 23 (4) ◽  
pp. 2964-2971
Author(s):  
Bernadeta Jasiok ◽  
Mirosław Chorążewski ◽  
Eugene B. Postnikov ◽  
Claude Millot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Computational Study ◽  
Thermal Expansivity ◽  
Dynamics Simulations ◽  
Isobaric Thermal Expansivity

Thermophysical properties of liquid dibromomethane are investigated by molecular dynamics simulations between 268 and 328 K at pressures up to 3000 bar. Notably, the isotherms of the isobaric thermal expansivity cross around 800 bar.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

2017 ◽  
Vol 19 (16) ◽  
pp. 10358-10370 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Alkyl Group ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations.

Thermophysical properties of helium using molecular dynamics simulations

2011 ◽  
Vol 23 (6) ◽  
pp. 1649-1652
Author(s):  
何以广 He Yiguang ◽  
王钊 Wang Zhao ◽  
梁晶 Liang Jing ◽  
高爽 Gao Shuang ◽  
田宝贤 Tian Baoxian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Dynamics Simulations
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