Lattice Boltzmann modeling of water-like fluids

Frontiers in Physics

Melchionna, Simone¹  Greiner, Andreas²  Succi, Sauro²  Moradi, Nasrollah³ 

[1]Department of Microsystems Engineering (IMTEK), University of Freiburg, Freiburg, Germany

[2]Freiburg Institute for Advanced Studies, University of Freiburg, Freiburg, Germany

[3]IAC-CNR, Istituto per le Applicazioni del Calcolo “Mauro Picone,”, Rome, Italy

关键词: water models;    Lattice Boltzmann Method;    Hydrogen bonds;    Energy minimization;    Mesoscopic models;   

DOI  :  10.3389/fphy.2014.00022

学科分类：物理（综合）

来源: Frontiers

【 摘 要 】

We review recent advances on the mesoscopic modeling of water-like fluids,based on the lattice Boltzmann (LB) methodology.The main idea is to enrich the basic LB (hydro)-dynamics with angular degrees of freedom responding to suitable directional potentials between water-like molecules.The model is shown to reproduce some microscopic features of liquid water, such as an average number of hydrogen bonds per molecules (HBs) between $3$ and $4$, as well as a qualitatively correctstatistics of the hydrogen bond angle as a function of the temperature.Future developments, based on the coupling the present water-like LB model with the dynamics of suspended bodies,such as biopolymers, may open new angles of attack to the simulation of complex biofluidic problems, such as protein folding and aggregation, and the motion of large biomolecules in complex cellular environments.

【 授权许可】

CC BY