ﻻ يوجد ملخص باللغة العربية
Recently we proposed a new constant-pressure molecular dynamics method for finite systems. In this paper, we discuss the current understanding of this method and its technique details. We also review the recent theoretical advances of nano-system under pressure by using this method.
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed stochastic thermost
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al solidified u
First-principles studies often rely on the assumption of equilibrium, which can be a poor approximation, e.g., for growth. Here, an effective chemical potential method for non-equilibrium systems is developed. A salient feature of the theory is that
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are inefficient for
We introduce a lattice model of dimers with directional interactions as a paradigm of molecular fluids or strongly correlated Cooper pairs in electronic systems. The model supports an intermediate phase that is common to both systems. There are two d