Interfacial properties of hydrocarbon/water systems predicted by molecular dynamic simulations

2019 ◽  
Vol 150 (11) ◽  
pp. 114703 ◽  
Author(s):  
Parisa Naeiji ◽  
Tom K. Woo ◽  
Saman Alavi ◽  
Farshad Varaminian ◽  
Ryo Ohmura
Keyword(s):  
Molecular Dynamic ◽  
Interfacial Properties ◽  
Water Systems ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures

2020 ◽  
Vol 22 (46) ◽  
pp. 27121-27133
Author(s):  
Esteban Cea-Klapp ◽  
José Manuel Míguez ◽  
Paula Gómez-Álvarez ◽  
Felipe J. Blas ◽  
Héctor Quinteros-Lama ◽  
...  
Keyword(s):  
Equation Of State ◽  
Molecular Dynamic ◽  
Density Gradient ◽  
Molecular Modelling ◽  
Interfacial Properties ◽  
Gradient Theory ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Modelling Techniques ◽  
Density Gradient Theory

Liquid–liquid interfacial properties of methanol plus n-alkane mixtures are investigated by two complementary molecular modelling techniques: molecular dynamic simulations (MD) and density gradient theory (DGT) coupled with the PC-SAFT equation of state.

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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