Solid and liquid carbon monoxide studied with the use of constant-pressure molecular dynamics

1986 ◽  
Vol 33 (5) ◽  
pp. 3441-3447 ◽  
Author(s):  
Pier Francesco Fracassi ◽  
Gianni Cardini ◽  
Séamus O’Shea ◽  
Roger W. Impey ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Carbon Monoxide ◽  
Constant Pressure ◽  
Liquid Carbon

Molecular dynamics study of liquid carbon monoxide

1989 ◽  
Vol 52 (3) ◽  
pp. 317-321 ◽  
Author(s):  
S.-B. Zhu ◽  
G.W. Robinson
Keyword(s):  
Molecular Dynamics ◽  
Carbon Monoxide ◽  
Liquid Carbon

Melting of Aromatic Compounds: Molecular Dynamics Simulations

1995 ◽  
Vol 408 ◽  
Author(s):  
P. W.-C. Kung ◽  
J. T. Books ◽  
C. M. Freeman ◽  
S. M. Levine ◽  
B. Vessali ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Crystal ◽  
Constant Pressure ◽  
Molecular Crystals ◽  
Melting Transition ◽  
Melting Temperatures ◽  
Molecular Dynamics Calculations ◽  
Dynamics Simulations ◽  
Experimental Melting Point ◽  
Experimental Melting

AbstractWe have used constant pressure molecular dynamics calculations to explore the behavior at various temperatures of two molecular crystals: benzene and a brominated phenyl compound. We observed a melting transition by heating the crystals from a low temperature. In the case of benzene, we performed one heating run of about 1 ns and obtained agreement with the experimental melting point to within some 8%. We have also simulated the melting of a more complex molecular crystal that contains bromine and phenyl groups. We performed four heating runs, with different rates of heating. For total simulation times of about 100, 220, 770, and 1 I50ps, the heating runs predicted melting temperatures that differed from the experimental melting temperature by 53%, 33%, 25%, and 9% respectively.

Sign in / Sign up

Export Citation Format

Share Document