Related papers: Analytical and numerical study of particles with b…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
The electromigration (EM) of metallic lines is studied in terms of competition between two percolative processes taking place in a random resistor network. The effects associated with the transport of mass and with the consequent growth of…
We introduce a general form of sequential Monte Carlo algorithm defined in terms of a parameterized resampling mechanism. We find that a suitably generalized notion of the Effective Sample Size (ESS), widely used to monitor algorithm…
A Monte Carlo event generator has been developed assuming thermal production of hadrons. The system under consideration is sampled grand canonically in the Boltzmann approximation. A re-weighting scheme is then introduced to account for…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
We investigate the percolation properties of a two-state (occupied - empty) cellular automaton, where at each time step a cluster of occupied sites is removed and the same number of randomly chosen empty sites are occupied again. We find a…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
In this work, we present a mathematical model to describe the adsorption-diffusion process on fractal porous materials. This model is based on the fractal continuum approach and considers the scale-invariant properties of the surface and…
We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method [J. Chem. Phys. 145, 081103…
An introduction to numerical large-deviation sampling is provided. First, direct biasing with a known distribution is explained. As simple example, the Bernoulli experiment is used throughout the text. Next, Markov chain Monte Carlo (MCMC)…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
The electroosmotic transfer (ratio of velocity of liquid to electric current density) and conductivity of disperse system were calculated as functions of volume fraction of disperse particles. The considered model of electric double layer…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…