Related papers: Force Fields for Deep Eutectic Mixtures: Applicati…
Density and viscosity measurements have been performed for the systems 1-iodonaphthalene + heptane, or + decane, or + dodecane, or + tetradecane over the temperature range (288.15-308.15) K and atmospheric pressure. At this end, a…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Fully kinetic simulations are applied to the study of 2D anti-parallel reconnection, elucidating the dynamics by which the electron fluid maintains force balance within both the electron diffusion region (EDR) and the ion diffusion region…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
At mesoscopic scales electrolyte solutions are modeled by the fluctuating generalized Poisson-Nernst-Planck (PNP) equations [J.-P. P\'eraud et al., Phys. Rev. F, 1(7):074103, 2016]. However, at length and time scales larger than the Debye…
The behavior of energy polydisperse $2d$ Lennard-Jones fluid (in thin-film geometry) is studied subjected to linear flow field using molecular dynamics simulations. By considering neutral and selective substrates we systematically explore…
Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…
Relative $K$ x-ray intensities of $Mn$ in $Mn$, $MnO_{2}$, $LaMnO_{3}$ and $La_{0.7}B_{0.3}MnO_{3}$ ($B$ = $Ca$, $Sr$, and $Ce$) systems have been measured following excitation by 59.54 keV $\gamma$-rays from a 200 mCi $^{241}$Am…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
The behavior of polymers in combined flow and electric fields underlies many manufacturing processes but remains poorly understood. To address this, we model charged polymers across scales. We extend the original Rouse model for a…
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate…
Hydrodynamic calculations of ultra-relativistic heavy ion collisions are performed using the iEBE-VISHNU 2+1D code with fluctuating initial conditions and three different parameterizations of the Lattice QCD equations of state: continuum…
Drawing inspiration from the lateral lines of fish, the inference of flow characteristics via surface-based data has drawn considerable attention. The current approaches often rely on analytical methods tailored exclusively for potential…
Simulating abundances of stable water isotopologues, i.e. molecules differing in their isotopic composition, within climate models allows for comparisons with proxy data and, thus, for testing hypotheses about past climate and validating…
Though ubiquitous in many engineering applications, including drug delivery, the compound droplet hydrodynamics in confined geometries have been barely surveyed. For the first time, this study thoroughly investigates the hydrodynamics of a…
Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…