Hybrid molecular-continuum fluid dynamics.
نویسندگان
چکیده
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and a neighbouring domain described by the Navier-Stokes equations for unsteady continuum fluid flow.
منابع مشابه
Hybrid Atomistic–Continuum Formulationsand the Moving Contact-Line Problem
We present a hybrid atomistic–continuum computational framework for the treatment of dense fluid problems with emphasis on the coupling of molecular dynamics with continuum (finite element/spectral) methods for problems involving multi-fluid dynamics in the presence of multi-fluid interfaces. The technique is an extension of the single-fluid framework already presented by the author. The well-k...
متن کاملStructure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations
We analyse the structure of a single polymer tethered to a solid surface undergoing a Couette flow. We study the problem using molecular dynamics (MD) and hybrid MD-continuum simulations, wherein the polymer and the surrounding solvent are treated via standard MD, and the solvent flow farther away from the polymer is solved by continuum fluid dynamics (CFD). The polymer represents a freely join...
متن کاملFluctuations and continuity in particle-continuum hybrid simulations of unsteady flows based on flux-exchange
– This letter describes the treatment of unsteady liquid flow by a hybrid particlecontinuum scheme. The scheme couples a particle region described by molecular dynamics with a coarse-grained domain solved by continuum fluid dynamics. The particle and continuum domains overlap in the coupling region, where two-way transfer of momentum flux is established. We demonstrate that this flux-coupling s...
متن کاملComparison of molecular dynamics with hybrid continuum-molecular dynamics for a single tethered polymer in a solvent.
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three regions: a classical MD region, a continuum domain where the dynamical equations are solved by standard CFD methods, and an overlap domain where transport informat...
متن کاملHybrid atomistic-continuum methods for multiscale hydrodynamics
We discuss hybrid atomistic-continuum methods for multiscale hydrodynamic applications. Both dense fluid and dilute gas formulations are considered. The choice of coupling method and its relation to the fluid physics is discussed. The differences in hybrid methods resulting from underlying compressible and incompressible continuum formulations as well as the importance of timescale decoupling a...
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:
- Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
دوره 362 1821 شماره
صفحات -
تاریخ انتشار 2004