We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a mesoscopic Lattice Boltzmann (LB) method for the solvent dynamics, explicitly taking into account the interactions of the molecule with the surrounding fluid. We describe an efficient parallel implementation of the method which exhibits excellent scalability on the Blue Gene platform. We investigate both dynamical and statistical aspects of the translocation process by simulating polymers of various initial configurations and lengths. For a representative molecule size, we explore the effects of important parameters that enter in the simulation, paying particular attention to the strength of the molecule-solvent coupling and of the external electric field which drives the translocation process. Finally, we explore the connection between the generic polymers modeled in the simulation and DNA, for which interesting recent experimental results are available.
Multiscale method based on coupled lattice-Boltzmann and Langevin-dynamics for direct simulation of nanoscale particle/polymer suspensions in complex flows
A unified gas-kinetic framework from Boltzmann to Navier-Stokes scales
Huazhong University of Science and Technology（华中科技大学）；Hong Kong University of Science and Technology（香港科技大学）；Shanghai Suochen Information Technology Co., Ltd（上海速晨信息技术有限公司）
Bridging scales in multiscale bubble growth dynamics with correlated fluctuations using neural operator learning
Artificial Intelligence Innovation and Incubation Institute, Fudan University（复旦大学人工智能创新与孵化研究院）；Division of Applied Mathematics, Brown University（布朗大学应用数学系）；Department of Mechanical Engineering, Clemson University（克莱姆森大学机械工程系）
A Multiscale Kinetic-Fluid Solver with Dynamic Localization of Kinetic Effects
Université de Toulouse（图卢兹大学）；CNRS（法国国家科学研究中心图卢兹数学研究所）；Institut de Mathématiques de Toulouse UMR 5219（法国原子能和替代能源委员会萨克雷中心）；Commissariat à l’Energie Atomique CEA-Saclay DM2S-SFME（波尔多大学数学研究所）；Université de Bordeaux；Institut de Mathématiques
Perspective on Magnetic Nanoparticle Modeling: Interactions, Timescales and Regimes
School of Chemistry, University of Edinburgh（爱丁堡大学化学学院）；Faculty of Physics, University of Vienna（维也纳大学物理学院）；Institute of Electrical and Biomedical Engineering, UMIT TIROL– Private University for Health Sciences and Health Technology（UMIT蒂罗尔私立健康科学与健康技术大学电气与生物医学工程研究所）；Institute for Computational Physics, University of Stuttgart（斯图加特大学计算物理研究所）；Biomedical Engineering Group, Department of Mechatronics, University of Innsbruck（因斯布鲁克大学机电系生物医学工程组）；School of Mathematical, Physical and Computational Sciences, University of Reading（雷丁大学数学、物理与计算科学学院）
