Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water

Abstract

Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Electric fields of the order of $0.1V/$Åand beyond are found to have a significant impact on the grand-canonical partition function of water, resulting in shifts in the chemical potential at the vapor-liquid coexistence of up to $20$%. This, in turn, leads to increases in the critical temperatures by close to $7$% for a field of $0.2V/$Å, to lower vapor pressures, and to much larger entropies of vaporization (by up to $35$%). We interpret these results in terms of the greater density change at the transition and of the increased structural order resulting from the applied field. The thermodynamics of compressed liquids and of supercritical water are also analyzed over a wide range of pressures, leading to the determination of the Zeno line and of the curve of ideal enthalpy that span the supercritical region of the phase diagram. Rescaling the phase diagrams obtained for the different field strength by their respective critical properties allows us to draw a correspondence between these systems for fields of up to $0.2V/$Å.

References in corpus (15)

• An efficient, multiple range random walk algorithm to calculate the density of states
• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• Ab initio molecular dynamics study of dissociation of water under an electric field
• On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
• "Liquid-gas" transition in the supercritical region: Fundamental changes in the particle dynamics
• Density of States Monte Carlo Method for Simulation of Fluids
• An improved Monte Carlo method for direct calculation of the density of states
• Transitions of tethered polymer chains: A simulation study with the bond fluctuation lattice model
• Multicritical Points and Crossover Mediating the Strong Violation of Universality: Wang-Landau Determinations in the Random-Bond $d=2$ Blume-Capel model
• Van-der-Waals supercritical fluid: Exact formulas for special lines
• Phase-separation in ion-containing mixtures in electric fields
• Scaling Laws and Critical Properties for $FCC$ and $HCP$ Metals
• Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of Silicon
• Statistical mechanical description of liquid systems in electric field
• Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in 2D and 3D

Cited by in corpus (5)

• Stabilization of nanobubbles under hydrophobic confinement
• Similarity law and critical properties in ionic systems
• Benchmark free energies and entropies for saturated and compressed water
• Hard-core attractive Yukawa fluid global isomorphism with the lattice gas model
• Ginzburg-Landau free energy for molecular fluids: determination and coarse-graining