Related papers: Ab initio thermodynamics of liquid and solid water
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…
The main idea of the interstitial-ice model is that liquid water consists of an intact hexagonal lattice with both vacant lattice positions and interstitial water molecules. Narten, Danford and Levy derived the model parameters from the…
Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…
The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other…
Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges…
The properties of some forms of water ice reserve still intriguing surprises. Besides the several stable or metastable phases of pure ice, solid mixtures of water with gases are precursors of other ices, since in some cases they may be…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…
In high energy density physics (HEDP) and inertial confinement fusion (ICF), predictive modeling is complicated by uncertainty in parameters that characterize various aspects of the modeled system, such as those characterizing material…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
Water (H2O) ice is an important solid constituent of many astrophysical environments. To comprehend the role of such ices in the chemistry and evolution of dense molecular clouds and comets, it is necessary to understand the freeze-out,…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
Ice formation is ubiquitous in nature, with important consequences in a variety of environments, including biological cells, soil, aircraft, transportation infrastructure and atmospheric clouds. However, its intrinsic kinetics and…
Glass-to-glass and liquid-to-liquid phase transitions were observed many years ago in bulk and confined water with or without applied pressure. It is shown that they result from the competition of two-liquid phases separated by an enthalpy…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…