The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice.

ABSTRACT: We study the nuclear quantum effects (NQE) on the thermodynamic properties of low-density amorphous ice (LDA) and hexagonal ice (I_h) at P = 0.1 MPa and T ≥ 25 K. Our results are based on path-integral molecular dynamics (PIMD) and classical MD simulations of H₂O and D₂O using the q-TIP4P/F water model. We show that the inclusion of NQE is necessary to reproduce the experimental properties of LDA and ice I_h. While MD simulations (no NQE) predict that the density ρ(T) of LDA and ice I_h increases monotonically upon cooling, PIMD simulations indicate the presence of a density maximum in LDA and ice I_h. MD and PIMD simulations also predict a qualitatively different T-dependence for

SUBMITTER: Eltareb A 

PROVIDER: S-EPMC10329782 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature