Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations

2018 ◽  
Vol 124 (23) ◽  
pp. 235901 ◽  
Author(s):  
Li Lv ◽  
Li Zhang ◽  
Mingli Yang
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Force Fields ◽  
Reactive Force ◽  
Reactive Force Fields ◽  
Dynamics Simulations

Molecular dynamics approach for crystal structures of methane A and B

2017 ◽  
Vol 28 (04) ◽  
pp. 1750048 ◽  
Author(s):  
César G. Galván ◽  
José M. Cabrera-Trujillo ◽  
Ivonne J. Hernández-Hernández ◽  
Luis A. Pérez
Keyword(s):  
Molecular Dynamics ◽  
High Pressures ◽  
Force Fields ◽  
Recent Experimental Data ◽  
Reactive Force ◽  
Carbon Structures ◽  
Reactive Force Fields ◽  
Temperature And Pressure ◽  
Dynamics Simulations ◽  
Good Agreement

The carbon structures of phases A and B of methane are investigated through classical molecular dynamics simulations using optimized potentials for liquid simulations all-atom force fields as well as ReaxFF reactive force fields. Both final thermodynamic states were obtained by the proper ramping of temperature and pressure through well-known regions of methane’s phase diagram using the isothermal–isobaric (NPT) ensemble. Our calculated structures are in good agreement with very recent experimental data. The knowledge of these phases is the basis for the study of methane at high pressures.

scholarly journals Phase separation in H2O:N2 mixture: Molecular dynamics simulations using atomistic force fields

2007 ◽  
Vol 126 (4) ◽  
pp. 044510 ◽  
Author(s):  
Amitesh Maiti ◽  
Richard H. Gee ◽  
Sorin Bastea ◽  
Laurence E. Fried
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Dynamics Simulations
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