Nonequilibrium molecular dynamics

نویسندگان

چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Shear Viscosity via Periodic Nonequilibrium Molecular Dynamics

Naitoh and Ono, by Simulating Couette flow, re­ cently measured the hardsphere viscosity coefficient for 108 hard spheres at the freezing density [1]. A pe­ riodic system undergoing homogeneous shear was studied with molecular dynamics. Similar calculations have also been carried out using the Lennard-Jones REE-EYRING potential [2-4]. At the freezing density Naitoh and Ono use a square­ "N ALDE...

متن کامل

Nanoscopic spontaneous motion of liquid trains: Nonequilibrium molecular dynamics simulation.

Macroscale experiments show that a train of two immiscible liquid drops, a bislug, can spontaneously move in a capillary tube because of surface tension asymmetries. We use molecular dynamics simulation of Lennard-Jones fluids to demonstrate this phenomenon for NVT ensembles in submicron tubes. We deliberately tune the strength of intermolecular forces and control the velocity of bislug in diff...

متن کامل

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

A computational method is developed to carry out explicit solvent simulations of complex molecular systems under conditions of constant pH. In constant-pH simulations, preidentified ionizable sites are allowed to spontaneously protonate and deprotonate as a function of time in response to the environment and the imposed pH. The method, based on a hybrid scheme originally proposed by H. A. Stern...

متن کامل

Fracture Simulations via Large-Scale Nonequilibrium Molecular Dynamics

We describe the historical development of large-scale nonequilibrium molecular-dynamics (NEMD) computer simulations of fracture at Los Alamos. We have found that dynamic crack propagation leads to energy buildup that seeds instabilities, such as dislocation emission and branching. Recent three-dimensional simulations have shed light on ductile fracture mechanisms, including sequences of disloca...

متن کامل

Nonequilibrium molecular dynamics simulation of rapid directional solidification

We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, V , for which there is a progressive transition from solute segregation to solute trapping, is considered. In the segregation regime, we recover the exponential form of the concentration profile within the liquid phase. Sol...

متن کامل

ذخیره 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: Nuclear Physics A

سال: 1992

ISSN: 0375-9474

DOI: 10.1016/0375-9474(92)90490-b