Mesoscopic Multi-particle Collision Model for Fluid Flow and Molecular Dynamics
نویسندگان
چکیده
Several aspects of modeling dynamics at the mesoscale level are discussed: (1) The construction of a mesoscopic description of fluid dynamics. The mesoscale dynamics consists of free streaming interrupted by multi-particle collisions. The multi-particle collisions are carried out by performing random rotations of particle velocities in predetermined cells in a manner that conserves mass, momentum and energy. The algorithmic implementation of the method is described and its theoretical basis is justified. Examples of simulation results on hydrodynamic flows are presented. (2) A hybrid molecular dynamics (MD)-Mesoscale Solvent model is described next. In this method full MD of solute particles is combined with the mesoscale dynamics of the surrounding fluid. The method is illustrated by considering the diffusive dynamics and hydrodynamic interactions among solute particles and clusters in the mesoscale solvent. (3) Finally, extensions of such schemes are outlined. In particular, generalizations to molecular solvents are presented and examples of solute dynamics in mesoscale water are given; also extensions to reactive flows are described.
منابع مشابه
Multi-particle-collision dynamics: Flow around a circular and a square cylinder
– A particle-based model for mesoscopic fluid dynamics is used to simulate steady and unsteady flows around a circular and a square cylinder in a two-dimensional channel for a range of Reynolds number between 10 and 130. Numerical results for the recirculation length, the drag coefficient, and the Strouhal number are reported and compared with previous experimental measurements and computationa...
متن کاملBoundary Conditions for Particle Based Hydrodynamics in Complex Flows
Particle based methods for the description of hydrodynamic or fluid phenomena have attracted much interest during the last decade. Methods like the Multi-Particle Collision Dynamics method [1] (MPCD) or the Direct Simulation Monte Carlo method [2] (DSMC) represent schemes which close the gap between a purely microscopic description of matter, characterised by force fields, and a macroscopic con...
متن کاملMesoscopic Simulation Methods for Studying Flow and Transport in Electric Fields in Micro- and Nanochannels
In the past decades, several mesoscale simulation techniques have emerged as tools to study hydrodynamic flow phenomena on scales in the range of nanoto micrometers. Examples are Dissipative Particle Dynamics (DPD), Multiparticle Collision Dynamics (MPCD), or Lattice Boltzmann (LB) methods. These methods allow one to access time and length scales which are not yet within reach of atomistic Mole...
متن کاملSwimming upstream: self-propelled nanodimer motors in a flow†
The dynamics of chemically-powered self-propelled nanodimer motors in a fluid flow are investigated. The dimer motors are confined to move in a square channel within which a Poiseuille-like fluid flow exists. The flow direction is opposite to that of the nanomotor’s directed motion. Simulations of the dynamics are carried out using mesoscopic hybrid molecular dynamics/multiparticle collision dy...
متن کاملParallel implementation of the fluid particle model for simulating complex fluids in the mesoscale
Dissipative particle dynamics (DPD) and its generalization – the fluid particle model (FPM) represent the “fluid particle” approach for simulating fluid-like behavior in the mesoscale. Unlike particles from molecular dynamics (MD) method, the “fluid particle” can be viewed as a “droplet” consisting of liquid molecules. In FPM, “fluid particles” interact by both central and non-central, short-ra...
متن کامل