Paper Citing NAMD - Abstract
Ou, Shuching; Hu, Yuan; Patel, Sandeep; Wan, Hongbin
Spherical Monovalent Ions at Aqueous Liquid-Vapor Interfaces: Interfacial Stability and Induced Interface Fluctuations
JOURNAL OF PHYSICAL CHEMISTRY B, 117:11732-11742, OCT 3 2013
Ion-specific interfacial behaviors of monovalent halides impact processes such as protein denaturation, interfacial stability, and surface tension modulation, and as such, their molecular and thermodynamic underpinnings garner much attention. We use molecular dynamics simulations of monovalent anions in water to explore effects on distant interfaces. We observe long ranged ion induced perturbations of the aqueous environment, as suggested by experiment and theory. Surface stable ions, characterized as such by minima in potentials of mean force computed using umbrella sampling MD simulations, induce larger interfacial fluctuations compared to nonsurface active species, conferring more entropy approaching the interface. Smaller anions and cations show no interfacial potential of mean force minima. The difference is traced to hydration shell properties of the anions, and the coupling of these shells with distant solvent The effects correlate with the positions of the anions in the Hofmeister series (acknowledging variations in force field ability to recapitulate essential underlying physics), suggesting how differences in induced, nonlocal perturbations of interfaces may be related to different specific ion effects in dilute biophysical and nanomaterial systems.
