A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics technique

1983 ◽  
Vol 78 (11) ◽  
pp. 6928-6939 ◽  
Author(s):  
Shuichi Nosé ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Constant Pressure ◽  
Liquid Carbon ◽  
Carbon Tetrafluoride

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

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.

scholarly journals Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

2020 ◽  
Vol 22 (26) ◽  
pp. 14630-14636
Author(s):  
Rong Cheng ◽  
Wen-Cai Lu ◽  
K. M. Ho ◽  
C. Z. Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Liquid Carbon ◽  
Structures And Properties ◽  
Dynamics Simulations ◽  
Density Regime ◽  
Three Phases

We have performed tight-binding molecular dynamics simulations to study the structures and properties of liquid carbon with the density ranging from 1.4 to 3.5 g cm−3, and identified three liquid carbon phases at different density regime.

Effect of Size on the Mechanical Properties of Rh-20at%Pd Nanowire

2011 ◽  
Vol 403-408 ◽  
pp. 1173-1177
Author(s):  
Jamal Davoodi ◽  
Mohammad Javad Moradi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Constant Pressure ◽  
Young Modulus ◽  
Dynamics Simulation ◽  
Many Body ◽  
Temperature Constant ◽  
Body Potential

The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectivly. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

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