Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water

Abstract

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density uctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

References in corpus (21)

• Separable Dual Space Gaussian Pseudo-potentials
• Van der Waals Density Functional for General Geometries
• Perspective: How good is DFT for water?
• How van der Waals interactions determine the unique properties of water
• Instantaneous Liquid Interfaces
• Nuclear quantum effects in water
• Ions at the air-water interface: An end to one hundred year old mystery?
• The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
• On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
• Density, structure and dynamics of water: the effect of Van der Waals interactions
• Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
• Two-State Thermodynamics and the Possibility of a Liquid-Liquid Phase Transition in Supercooled TIP4P/2005 Water
• Extended surfaces modulate and can catalyze hydrophobic effects
• Mixture-like behavior near a liquid-liquid phase transition in simulations of supercooled water
• On the representation of many-body interactions in water
• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
• Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
• Recent achievements in ab initio modelling of liquid water
• Room temperature compressibility and diffusivity of liquid water from first principles
• Surface Tension of Ab Initio Liquid Water at the Water-Air Interface
• Rough interfaces, accurate predictions: The necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation

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