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Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on the dynamics and providing observable signatures. Ideally, the former must be done as part of the hydrodynamic simulation but this…
A sizable part of the fleet of heavy-duty machinery in the construction equipment industry uses the conventional valve-controlled load-sensing hydraulics. Rigorous climate actions towards reducing CO$_{2}$ emissions has sparked the…
In groundwater contaminant remediation and risk assessment, it is important to identify parameters of the contaminant source and hydraulic conductivity field by solving an inverse problem. However, if the dimensionality of the inverse…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
We study how the choice of input data affects simulations of positive streamers in humid air, focusing on H2O cross sections, photoionization models, and chemistry sets. Simulations are performed in air with a mole fraction of 0%, 3% or 10%…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Thomas-Fermi model is applied to describe some basic properties of a negative hydrogen ion in a strong electric field. The equilibrium ionic size, energy and polarizability of the ion are calculated. Collective modes of the dipole…
The beam-ion interaction is a potential limitation of beam performance in electron accelerators, especially where the beam emittance is of a great concern in future ultra-low emittance light source. "Conventionally", the beam instability…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
The new predictive electrolyte model COSMO-RS-ES is evaluated and refined for the calculation of solubilities of salts in mixed solvent systems. It is demonstrated that the model is capable of predicting solid-liquid equilibria at 25…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
A recent and unexpected discrepancy between \textit{ab initio} simulations and the interpretation of a laser shock experiment on aluminum, probed by X-ray Thomson scattering (XRTS), is addressed. The ion-ion structure factor deduced from…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Chlorine is a widely used disinfectant and proxy for water quality (WQ) monitoring in water distribution networks (WDN). Chlorine-based WQ regulation and control aims to maintain pathogen-free water. Chlorine residual evolution within WDN…
This paper addresses the problem of model reduction for dynamical system models that describe biochemical reaction networks. Inherent in such models are properties such as stability, positivity and network structure. Ideally these…
It is not common to consider the role of uncertainties in the rate coefficients used in interstellar gas-phase chemical models. In this paper, we report a new method to determine both the uncertainties in calculated molecular abundances and…
Recent high resolution experiments have provided a quantitative description of the statistical properties of interphase chromatin at large scales. These findings have stimulated a search for generic physical interactions that give rise to…