scholarly journals Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

2020 ◽  
Vol 124 (9) ◽  
pp. 1698-1704 ◽  
Author(s):  
Peng Gao ◽  
Zhenguo Huang ◽  
Haibo Yu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
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.

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