Molecular Simulation of Ion-Specific Effects in Confined Electrolyte Solutions Using Polarizable Forcefields

摘要: This paper reports on a molecular dynamics study of aqueous electrolyte solutions confined in hydrophobic nanopores. We examined for the first time effect size and polarizability ions structure solution by considering series sodium halides (NaX with X = F, Cl, Br, I). also address pore varying diameter nanochannel. As far as structural properties are concerned, behavior NaF significantly differs from that other halide solutions. Because their small size, Na F found to be solvated water. In addition, due steric effects [Chandler, D. Nature 2005, 437, 640.], I tend repelled regions where density water is larger. Ion-specific minimized when at nanoscale comparison t...