What is a Multiscale Problem in Molecular Dynamics?
نویسنده
چکیده
In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications.
منابع مشابه
Dynamics of Macro–Nano Mechanical Systems; Fixed Interfacial Multiscale Method
The continuum based approaches don’t provide the correct physics in atomic scales. On the other hand, the molecular based approaches are limited by the length and simulated process time. As an attractive alternative, this paper proposes the Fixed Interfacial Multiscale Method (FIMM) for computationally and mathematically efficient modeling of solid structures. The approach is applicable to mult...
متن کاملInvestigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach
In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...
متن کاملMultiscale Molecular Dynamics and the Reverse Mapping Problem
Multiscale techniques are becoming increasingly important for molecular simulation as a result of interest in increasingly complex problems involving events occurring over multiple time and length scales. Here, inspired by the success of the multiscale quantum mechanics / molecular mechanics (QM/MM) methods, we introduce a hybrid, adaptive resolution, multiscale molecular dynamics method that c...
متن کاملA coupled meshfree technique/molecular dynamics method for multiscale stress and deformation analysis in computational mechanics
A concurrent multiscale method has been developed based on the combination of the advanced meshfree method and molecular dynamics (MD). An advanced transition algorithm using regular transition particles was employed to ensure the compatibility of both displacements and their gradients. An effective local quasi-continuum approach is also applied to obtain the equivalent continuum strain energy ...
متن کاملMultiscale coupling of molecular dynamics and hydrodynamics: an application to bio-polymer translocation through a nanopore
A new multiscale approach to the modeling of polymer dynamics in the presence of a fluid solvent is presented. The approach combines Langevin Molecular Dynamics (MD) techniques with a mesoscopic Lattice-Boltzmann (LB) method for the self-consistent solvent dynamics. A unique feature of the present approach is that hydrodynamic interactions between the solute macromolecule and the aqueous solven...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Entropy
دوره 16 شماره
صفحات -
تاریخ انتشار 2014