A Comparison of a New Monte Carlo Method for Configurational Searches of Oligopeptides with High-Temperature Molecular Dynamics Simulations

1991 ◽  
Author(s):  
J. Garel ◽  
J. C. Niel ◽  
H. Orland ◽  
J. Smith ◽  
B. Velikson
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
High Temperature ◽  
Monte Carlo Method ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations

2000 ◽  
Vol 64 (2) ◽  
pp. 267-283 ◽  
Author(s):  
M. T. Dove ◽  
A. K. A. Pryde ◽  
D. A. Keen
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Phase Transitions ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
Reverse Monte Carlo ◽  
Mode Theory ◽  
Dynamics Simulations

AbstractThe phase transitions in tridymite and the nature of the high-temperature phase are investigated using a combination of Rigid Unit Mode theory, neutron total scattering measurements analysed using the Reverse Monte Carlo method, and molecular dynamics simulations. The unusually large number of phase transitions in tridymite can be explained within the Rigid Unit Mode theory. The Rigid Unit Mode theory also gives an interpretation of the disordered high-temperature phase as revealed by the neutron scattering data and the molecular dynamics simulations. There is a close correspondence between the structure of the disordered high-temperature phase of tridymite and that of β-cristobalite.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Pb/Cu (100) surface superstructures: Monte Carlo and molecular dynamics simulations

1997 ◽  
Vol 392 (1-3) ◽  
pp. 163-172 ◽  
Author(s):  
S. Tan ◽  
A. Ghazali ◽  
J.C.S. Le´vy
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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