Hydration of Phosphate Ion in Polarizable Water: Effect of Temperature and Concentration

The hydration of phosphate ions, an essential component many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable water model. A good linear correlation between the self-diffusion coefficient anion concentration ascertained from computed mean-square displacement (MSD) profiles. HB evaluated time-dependent autocorrelation function CHB(t) determined to be slightly faster for phosphate–anion system as compared that water–water at room temperature. coordination number (CN) ion found 15.9 298 K with 0.05 M concentration. average CN also calculated 15.6 same non-equilibrium simulation, namely, well-tempered meta-dynamics method. full geometry optimization PO43−·16H2O cluster investigated ωB97X-D/aug-cc-pVTZ level theory, observed have both singly doubly bonded anion–water hydrogen bonds inter-water in range 0.169–0.201 nm 0.192–0.215 nm, respectively. Modified Stokes–Einstein relation used calculate conductivity agreement experimentally value.