Optimized constant pressure stochastic dynamics
نویسندگان
چکیده
منابع مشابه
Optimized Constant Pressure Stochastic Dynamics
A recently proposed method for computer simulations in the isothermal– isobaric (NPT) ensemble, based on Langevin–type equations of motion for the particle coordinates and the “piston” degree of freedom, is re–derived by straightforward application of the standard Kramers–Moyal formalism. An integration scheme is developed which reduces to a time–reversible symplectic integrator in the limit of...
متن کاملMolecular Dynamics Simulation of Potassium Chloride Melting (II. Constant Volume and Constant Pressure Simulation of Filled System)
We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...
متن کاملConstant-pressure simulations with dissipative particle dynamics.
Dissipative particle dynamics (DPD) is a mesoscopic simulation method for studying hydrodynamic behavior of complex fluids. Ideally, a mesoscopic model should correctly represent the thermodynamic and hydrodynamic properties of a real system beyond certain length and time scales. Traditionally defined DPD quite successfully mimics hydrodynamics but is not flexible enough to accurately describe ...
متن کاملConstant-pressure nested sampling with atomistic dynamics.
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 condensed systems with general interactions where single-particle moves cannot be evaluated faster than the energy of the whole system. Here we enh...
متن کاملMolecular dynamics at constant temperature and pressure.
approved: enri J.F. Jansen Molecular dynamics is a technique in which the trajectories of a group of particles are calculated as a function of time by integrating the equations of motion. In this thesis we study the use of molecular dynamics for atoms in a crystal. A model is introduced which describes interactions of a physical system with an external heat reservoir in molecular dynamics simul...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1999
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.479208