Molecular dynamic simulations investigating the wetting and interfacial properties of acrylonitrile nanodroplets in contact with variously functionalized graphene sheets

2020 ◽  
Vol 739 ◽  
pp. 137023
Author(s):  
Kun Li ◽  
Boqin Gu
Keyword(s):  
Molecular Dynamic ◽  
Interfacial Properties ◽  
Graphene Sheets ◽  
Molecular Dynamic Simulations ◽  
Functionalized Graphene ◽  
Dynamic Simulations

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

Computational investigation on DNA sequencing using functionalized graphene nanopores

2018 ◽  
Vol 20 (14) ◽  
pp. 9063-9069 ◽  
Author(s):  
You-sheng Yu ◽  
Xiang Lu ◽  
Hong-ming Ding ◽  
Yu-qiang Ma
Keyword(s):  
Dna Sequencing ◽  
Molecular Dynamic ◽  
Underlying Mechanism ◽  
New Method ◽  
Dna Bases ◽  
Molecular Dynamic Simulations ◽  
Functionalized Graphene ◽  
Computational Investigation ◽  
Dynamic Simulations

Using all-atom molecular dynamic simulations, we herein not only propose a new method for efficient DNA sequencing using functionalized graphene nanopores, but also reveal the underlying mechanism of interactions among ions, DNA bases and functionalized graphene.

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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