mdFoam+: Advanced molecular dynamics in OpenFOAM
نویسندگان
چکیده
منابع مشابه
mdFoam+: Advanced molecular dynamics in OpenFOAM
This paper introduces mdFoam+, which is an MPI parallelised molecular dynamics (MD) solver implemented entirely within the OpenFOAM software framework. It is open-source and released under the same GNU General Public License (GPL) as OpenFOAM. The source code is released as a publicly open software repository that includes detailed documentation and tutorial cases. Since mdFoam+ is designed ent...
متن کاملOpenFOAM for Computational Fluid Dynamics
Introduction There is a revolution going on, impacting and transforming how computational mechanics and the associated design and optimization are done: the emergence, availability, and large-scale use of OpenFOAM [1]. It belongs to the contemporary open-source trend not unlike the roles played by the Linux operating system or the Internet encyclopedia Wikipedia. OpenFOAM is free and is used by...
متن کاملAdvanced molecular dynamics techniques
Thermostats As we have presented it so far, molecular dynamics is performed in the microcanonical ensemble of constant NVE variables (and technically also: total momentum P). We found that we could estimate the temperature using thermodynamic averages. It is often desirable, however, to specify the temperature a priori and perform a simulation in the canonical ensemble. There are several approa...
متن کاملMolecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys
In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...
متن کاملPlanar Molecular Dynamics Simulation of Au Clusters in Pushing Process
Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide 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
ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2018
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2017.09.029