Multiscale Modeling of Mass Transfer and Adsorption in Liquid–Liquid Dispersions. 1. Molecular Dynamics Simulations and Interfacial Tension Prediction for a Mixed Monolayer of Mono- and Tetracarboxylic Acids

2014 ◽  
Vol 53 (29) ◽  
pp. 11691-11703 ◽  
Author(s):  
K. Kovalchuk ◽  
E. Riccardi ◽  
B. A. Grimes
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Interfacial Tension ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Mixed Monolayer ◽  
Dynamics Simulations

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

scholarly journals Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

2017 ◽  
Vol 136 (6) ◽  
Author(s):  
Elena R. Remesal ◽  
Javier Amaya Suárez ◽  
Antonio M. Márquez ◽  
Javier Fdez. Sanz ◽  
Cristina Rincón ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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