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Several natural and industrial processes involve the extraction or retention of a solute by a fluid invading a network of channels. Examples include aquifer contamination, chemical filtration, and coffee extraction. We propose a continuum…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
Lithium-ion batteries are widely used in electric vehicles and grid energy storage systems. Compared to cylindrical batteries, prismatic cells are the primary choice because of their advantage for dense packing. However, thermal runaway and…
Excessive fluoride intake can lead to dental and skeletal fluorosis, among other health issues. Naturally occurring fluoride and industrial runoff can result in concentrations far exceeding the World Health Organization's recommended limits…
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's…
Radiative cooling is an important ingredient in hydrodynamical models involving evolution of high temperature plasmas. Unfortunately, calculating an accurate cooling coefficient generally requires the solution of over a hundred differential…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
IPMCs consist of a Nafion(R) ionic polymer film coated on both sides with a thin layer of metallic electrodes. The polymer completely dissociates when it is saturated with water, releasing small cations while anions remain bound to the…
In contrast to simple monatomic alkali and halide ions, complex polyatomic ions like nitrate, acetate, nitrite, chlorate etc. have not been studied in any great detail. Experiments have shown that diffusion of polyatomic ions exhibits many…
The ion populations most frequently adopted for diagnostics in collisional plasmas are derived from the density independent, coronal approximation. In higher density, lower temperature conditions, ionisation rates are enhanced once…
An optimized molecular model for ammonia, which is based on a previous work of Kristoef et al., Mol. Phys. 97 (1999) 1129--1137, is presented. Improvements are achieved by including data on geometry and electrostatics from quantum…
A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO2 from the air. In this MS process, the membrane absorbs CO2 as it…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the insulator-metal…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
Column chromatography is a laboratory and industrial technique used to separate different substances mixed in a solution. Mathematically, it can be modelled using non-linear partial differential equations whose main ingredients are the…
Battery thermal management system is an indispensable part of the electric vehicles working with Lithium-ion batteries. Accordingly, lithium-ion batteries modeling, battery heat generation, and thermal management are the main focus of…
We consider the Mode Coupling Theory (MCT) of Glass transition for a Binary fluid. The Equations of Nonlinear Fluctuating Hydrodynamics are obtained with a proper choice of the slow variables corresponding to the conservation laws. The…
High concentration agricultural facilities such as vertical farms or plant factories consider hydroponic techniques as optimal solutions. Although closed-system dramatically reduces water consumption and pollution issues, it has ion-ratio…
Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables…