Related papers: Standard model for liquid water withstands x-ray p…
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…
The aim of this paper is to present a modeling for the rheological behavior of simple liquids as a function of the amplitude of the imposed shear stress or strain. The elastic mode theory (Ref. 6) is first generalized to take into account…
Liquid polyamorphism is the intriguing possibility for a single component substance to exist in multiple liquid phases. We propose a minimal model for this phenomenon. Starting with a binary lattice model with critical azeotropy and…
We show here that molecular resolution is inherently hybrid in terms of relative separation: If molecules are close to each other, they must be characterized by a fine-grained (geometrically detailed) model, yet if molecules are far from…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
We present an improved approach to the impedance spectroscopy of conductive liquid samples using four-electrode measurements. Our method enables impedance measurements of conductive liquids down to the sub-Hertz frequencies, avoiding the…
One of the most promising frameworks for understanding the anomalies of cold and supercooled water postulates the existence of two competing, interconvertible local structures. If the non-ideality in the Gibbs energy of mixing overcomes the…
We present a model for quasielastic neutron scattering (QENS) by an aqueous solution of compact and inflexible molecules. This model accounts for time-dependent spatial pair correlations between the atoms of the same as well as of distinct…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
We perform successive umbrella sampling grand canonical Monte Carlo computer simulations of the original ST2 model of water in the vicinity of the proposed liquid-liquid critical point, at temperatures above and below the critical…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
We consider the practicalities of defining, simulating, and characterizing "Liquids" from a pedagogical standpoint based on atomistic computer simulations. For simplicity and clarity we study two-dimensional systems throughout. In addition…
Understanding how molecules engage in collective motions in a liquid where a network of bonds exists has both fundamental and applied relevance. On the one hand, it can elucidate the ``ordering" role of long-range correlations in an…