{"title":"RMPCDMD:具有粗粒度流体力学、化学反应和外场的胶体模拟","authors":"P. Buyl, Mu-Jie Huang, Laurens Deprez","doi":"10.5334/jors.142","DOIUrl":null,"url":null,"abstract":"The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations, and chemically active solvent particles and catalytic colloids. The main usage of RMPCDMD is the simulation of chemically powered nanomotors, but other setups are considered: colloids in the presence of a thermal gradients or forced flows. RMPCDMD is developed in Fortran 2008 with OpenMP for multithreaded operation and uses the HDF5-based H5MD file format for storing data. RMPCDMD comes with documentation and a tutorial for the simulation of chemically powered nanomotors.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2016-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":"{\"title\":\"RMPCDMD: Simulations of colloids with coarse-grained hydrodynamics, chemical reactions and external fields\",\"authors\":\"P. Buyl, Mu-Jie Huang, Laurens Deprez\",\"doi\":\"10.5334/jors.142\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations, and chemically active solvent particles and catalytic colloids. The main usage of RMPCDMD is the simulation of chemically powered nanomotors, but other setups are considered: colloids in the presence of a thermal gradients or forced flows. RMPCDMD is developed in Fortran 2008 with OpenMP for multithreaded operation and uses the HDF5-based H5MD file format for storing data. RMPCDMD comes with documentation and a tutorial for the simulation of chemically powered nanomotors.\",\"PeriodicalId\":8424,\"journal\":{\"name\":\"arXiv: Computational Physics\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-08-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv: Computational Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5334/jors.142\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv: Computational Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5334/jors.142","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
RMPCDMD: Simulations of colloids with coarse-grained hydrodynamics, chemical reactions and external fields
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations, and chemically active solvent particles and catalytic colloids. The main usage of RMPCDMD is the simulation of chemically powered nanomotors, but other setups are considered: colloids in the presence of a thermal gradients or forced flows. RMPCDMD is developed in Fortran 2008 with OpenMP for multithreaded operation and uses the HDF5-based H5MD file format for storing data. RMPCDMD comes with documentation and a tutorial for the simulation of chemically powered nanomotors.
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