Ions interacting in solution: Moving from intrinsic to collective properties

摘要: A crucial determinant of Hofmeister effects is the direct interaction ions in solution with charged groups on surface larger particles. Understanding ion-ion interactions therefore a necessary first step to explaining effects. Here, we advocate an approach modeling these types properties where state art Ab Initio Molecular Dynamics (AIMD) simulation used establish benchmark values for intrinsic such as solvation structures and Potentials Mean Force (PMFs). This information can then be combined with, or parametrize improve, reduced models, which use approximations continuum solvent model (CSM). These models calculate collective concentration dependent electrolyte so make accurate predictions about complex systems relevance applications. We provide example this using AIMD calculations sodium chloride PMF osmotic coefficients all 20 alkali halide electrolytes.