TEMPERATURE AND PRESSURE CONSTRAINTS NEAR THE FREEZING-POINT

Article

关键词: MOLECULAR-DYNAMICS CALCULATIONS;    COMPUTER-SIMULATION;    CANONICAL ENSEMBLE;    TRANSITION;    THERMOSTAT;   

DOI  :  10.1103/PhysRevB.43.3514

来源: SCIE

【 摘 要 】

The isothermal-isobaric ensemble molecular-dynamics method MD(T,p,N) proposed by Nose and Hoover is used to study the fluctuations in a two-dimensional Lennard-Jones fluid, close to the freezing point. The T and p constraints in this method do not affect the dynamical behavior of the system, since spontaneous fluctuations in the density allow the system to freeze and melt just as do the T and p fluctuations in the microcanonical ensemble MD(E,V,N) close to the melting zone.

【 授权许可】

Free