Related papers: A Molecular Density Functional Theory of aqueous e…
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
We study the steady state response of a dilute monovalent electrolyte solution to an external source with a constant relative velocity with respect to the fluid. The source is taken as a combination of three perturbations: an external force…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
We determine the solvent mediated contribution to the effective potentials for model colloidal or nano- particles dispersed in a binary solvent that exhibits fluid-fluid phase separation. Using a simple density functional theory we…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
A central aim of multiscale modeling is to use results from the Schr\"odinger Equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, we present a new approach rooted in…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The spatial resolution of extensive thermodynamic functions is discussed. A physical definition of the spatial resolution based on a spatial analogy of partial molar quantities is advocated, which is shown to be consistent with how…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
The nonisothermal single-component theory of droplet nucleation (Alekseechkin, 2014) is extended to binary case; the droplet volume V, composition x, and temperature T are the variables of the theory. An approach based on macroscopic…
We argue in favour of developing a comprehensive dynamical theory for rationalizing, predicting, designing, and machine learning nonequilibrium phenomena that occur in soft matter. To give guidance for navigating the theoretical and…
We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces…
We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2$m$ (brackish water) and 0.6$m$ (sea water), by means of molecular…