Collective diffusion model for water permeation through microscopic channels

2020-02-12 16:13:34

water model potential diffusion channels

责任者: Fangqiang Zhu;Tajkhorshid, E.;Schulten, K. 单位: Theor. & Comput. Biophys. Group, Univ. of Illinois, Urbana, IL, USA 来源出处: Physical Review Letters(Phys. Rev. Lett. (USA)),2004/11/26,93(22):224501-1 摘要: Water permeation through nanometric channels, generally a coupled many-body process, is described in this study by a single collective coordinate. A collective diffusion model is proposed in which water movement at equilibrium is characterized as an unbiased diffusion along this coordinate and water transport in the presence of a chemical potential difference is described as one-dimensional diffusion in a linear potential. The model allows one to determine the osmotic permeability of a water channel from equilibrium simulations 关键词: channel flow;chemical potential;diffusion;molecular dynamics method;osmosis;permeability;water;collective diffusion model;water permeation;microscopic channels;nanometric channels;coupled many-body process;single collective coordinate;water movement;unbiased diffusion;water transport;chemical potential difference;one-dimensional diffusion;linear potential;osmotic permeability;equilibrium simulations