Nuclear quantum effects on the thermodynamic, structural, and dynamical properties of water.

ABSTRACT: We perform path-integral molecular dynamics (PIMD) simulations of H₂O and D₂O using the q-TIP4P/F model. Simulations are performed at P = 1 bar and over a wide range of temperatures that include the equilibrium (T≥ 273 K) and supercooled (210 ≤T < 273 K) liquid states of water. The densities of both H₂O and D₂O calculated from PIMD simulations are in excellent agreement with experiments in the equilibrium and supercooled regimes. We also evaluate important thermodynamic response functions, specifically, the thermal expansion coefficient α_P(T), isothermal compressibility κ_T(T), isobaric heat capacity C_P(T), and static dielectric constant ε(T). While these properties are in excellent [α_P(T) and κ_T

SUBMITTER: Eltareb A 

PROVIDER: S-EPMC9311234 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature