Viscosity in molecular dynamics with periodic boundary conditions.
نویسندگان
چکیده
We report a study of viscosity by the method of Helfand moment in systems with periodic boundary conditions. We propose a new definition of Helfand moment which takes into account the minimum image convention used in molecular dynamics with periodic boundary conditions. Our Helfand-moment method is equivalent to the method based on the Green-Kubo formula and is not affected by ambiguities due to the periodic boundary conditions. Moreover, in hard-ball systems, our method is equivalent to that developed by Alder, Gass, and Wainwright [J. Chem. Phys. 53, 3813 (1970)]. We apply and verify our method in a fluid composed of N> or =2 hard disks in elastic collisions. We show that the viscosity coefficients already take values in good agreement with Enskog's theory for N=2 hard disks in a hexagonal geometry.
منابع مشابه
Approach to the nonequilibrium time-periodic state in a steady shear flow model
The standard nonequilibrium molecular dynamics algorithm for steady shear flow (SLLOD ) employs Lees–Edwards periodic boundary conditions. It is not widely known that these boundary conditions make the system non–autonomous. The "steady state" shear stress is in fact time periodic. The standard response theory derivations for steady shear do not take proper account of these non–autonomous terms...
متن کاملLong time simulations of granular hydrodynamics : instabilities and attractors
Using a hydrodyamic model of granular flows, we present very long time simulations of a granular fluid in two dimensions without gravity and with periodic boundary conditions in a square domain. Depending upon the values of the viscosity, thermal conductivity and dissipation, we find for intermediate times a metastable clustering state. For longer times the system is attracted to either a shear...
متن کاملTransport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity.
The authors propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-type relation in terms of the variance of the so-called Helfand moment. This quantity is modified in order to satisfy systems with periodic boundary conditions usually considered in molecu...
متن کاملNonequilibrium molecular dynamics simulation of shear viscosity by a uniform momentum source-and-sink scheme
0021-9991/$ see front matter 2012 Elsevier Inc http://dx.doi.org/10.1016/j.jcp.2012.04.017 ⇑ Corresponding author. Tel./fax: +86 10 6278 16 E-mail address: [email protected] (B.-Y. Ca A uniform momentum source-and-sink scheme of nonequilibrium molecular dynamics (NEMD) is developed to calculate the shear viscosity of fluids in this paper. The uniform momentum source and sink are realized by...
متن کاملInfluences of Small-Scale Effect and Boundary Conditions on the Free Vibration of Nano-Plates: A Molecular Dynamics Simulation
This paper addresses the influence of boundary conditions and small-scale effect on the free vibration of nano-plates using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to obtain fundamental frequencies of single layered graphene sheets (SLGSs) which modeled in this paper as the mo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 68 4 Pt 1 شماره
صفحات -
تاریخ انتشار 2003