Constant-temperature–constant-pressure molecular-dynamics calculations for molecular solids: Application to solid nitrogen at high pressure

1986 ◽  
Vol 33 (1) ◽  
pp. 339-342 ◽  
Author(s):  
Shichi Nosé ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Constant Temperature ◽  
Constant Pressure ◽  
Molecular Solids ◽  
Solid Nitrogen ◽  
Molecular Dynamics Calculations ◽  
Temperature Constant

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.

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.

Molecular dynamics study of solid nitrogen at high pressure

1981 ◽  
Vol 59 (4) ◽  
pp. 530-534 ◽  
Author(s):  
Michael L. Klein ◽  
D. Levesque ◽  
J.-J. Weis
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Room Temperature ◽  
Power Spectra ◽  
Dynamical Behaviour ◽  
Dynamical Structure ◽  
Structure And Dynamics ◽  
Solid Nitrogen ◽  
Rotational Motions ◽  
Real Solid

A molecular dynamics study has been carried out of the structure and dynamics of solid nitrogen in its high pressure, room temperature, plastic crystal phase: cubic Pm3n. We employed a system of 512 molecules interacting via atom–atom potentials. As in the real solid our simulated crystal is composed of two types of molecules whose dynamical behaviour is quite distinct. We present calculations of the power spectra associated with translational and rotational motions as well as the phonon response embodied in the dynamical structure factor S(Q, ω).

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