NaCl - SPC/E溶液通道离子流的双场分子动力学模型
Model Channel Ion Currents in NaCl - SPC/E Solution with Applied-Field Molecular Dynamics
摘要：
使用周期性的边界条件和恒定的外加场，我们模拟了电流通过8.125埃的内径，刚性，原子通道与极性壁在刚性膜使用明确的离子和SPC/E水。通道和浴电流计算从10个10 ns的轨迹为10个不同的条件下的浓度和施加电压。电场均匀地施加在整个系统中的所有移动原子上。平均而言，所得的净电场主要落在膜通道上，如对于由膜电容分离的两个导电浴所预期的。通道很少被一个以上的离子占据。电流-电压关系具有浓度依赖性，在高浓度下呈超线性。
英文摘要：
Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125 Angstrom internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and SPC/E water. Channel and bath currents were computed from ten 10-ns trajectories for each of 10 different conditions of concentration and applied voltage. An electric field was applied uniformly throughout the system to all mobile atoms. On average, the resultant net electric field falls primarily across the membrane channel, as expected for two conductive baths separated by a membrane capacitance. The channel is rarely occupied by more than one ion. Current-voltage relations are concentration-dependent and superlinear at high concentrations.
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