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We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
We have recently performed experiments to test the effectiveness of three ion-clearing strategies in the Cornell high intensity photoinjector: DC clearing electrodes, bunch gaps, and beam shaking. The photoinjector reaches a new regime of…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
Given that there are 94 clinics and more than 200,000 patients treated worldwide, proton and carbon are the most used heavily charged particles in heavy ion therapy. However, there is a recent increasing trend in using new ion beams. Each…
A diffusive model of osmosis is presented that explains currently available experimental data. It makes predictions that distinguish it from the traditional convective flow model of osmosis, some of which have already been confirmed…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…
Marine chlorophyll concentration is an important indicator of ecosystem health and carbon cycle strength, and its accurate prediction is crucial for red tide warning and ecological response. In this paper, we propose a LSTM-RF hybrid model…
Extensions have been made recently to the coronal approximation for the purpose of modelling line emission from carbon and oxygen in the lower solar atmosphere. The same modelling is used here for other elements routinely observed in the…
Water networks are used in numerous applications, all of which have the essential task of real-time monitoring and control of water states. A framework for the generation of efficient models of water networks suitable for real-time…
The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic…
Version 11 of the CHIANTI database and software package is presented. Advanced ionization equilibrium models have been added for low charge states of seven elements (C, N, O, Ne, Mg, Si and S), and represent a significant improvement…
We introduce a lattice model of dimers with directional interactions as a paradigm of molecular fluids or strongly correlated Cooper pairs in electronic systems. The model supports an intermediate phase that is common to both systems. There…
We report on a molecular dynamics investigation of the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt% of commercially available non-ionic surfactants with long hydrophilic chains, linear or T-shaped.…
Recent research on mobile robots has focused on increasing their adaptability to unpredictable and unstructured environments using soft materials and structures. However, the determination of key design parameters and control over these…
A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
In order to understand the physical processes of nanopore experiments at the molecular level, microscopic information from molecular dynamics is greatly needed. Coarse-grained models are a good alternative to classical all-atom models since…
Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…