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In this work we present a novel monolithic Finite Element Method (FEM) for the hydroelastic analysis of Very Large Floating Structures (VLFS) with arbitrary shapes that is stable, energy conserving and overcomes the need of an iterative…
The static energy encodes all possible information about the thermodynamics and potential energy (and all related forces) of stratified geophysical fluids. In this paper, we develop a systematic methodology, called static energy…
The experimental - calculated method is proposed to determine the full energy peak efficiency (FEPE) of detectors {\epsilon}(E) in case a measurement of the large-volume samples. Water is used as standard absorber in which the linear…
Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…
Mapping the electrostatic potential (ESP) distribution around ions in electrolyte solution is crucial for the establishment of a microscopic understanding of electrolyte solution properties. For solutions in the bulk phase, it has not been…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
In the present contribution, we construct a virtual element (VE) discretization for the problem of miscible displacement of one incompressible fluid by another, described by a time-dependent coupled system of nonlinear partial differential…
Based on the survey of the literatures on the new improvements on the equation of state (EOS) for the hard sphere fluids, we here compare lots of different EOSs and present a very accurate equation of state for this kind of fluids. The new…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…
Physics-based first-principles pressure-volume-temperature equations of state (EOS) exist for solids and gases but not for liquids due to the long-standing fundamental problems involved in liquid theory. Current EOS models that are…
We consider the finite element (FE) approximation of the shallow water equations (SWE) by considering discretizations in which both space and time are established using an unconditionally stable FE method. Particularly, we consider the…
Experimental studies on ion-water clusters have provided insights into the microscopic aspects of hydration phenomena. One common view is that extending those experimental studies to larger cluster sizes would give the single ion absolute…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
This article presents a detailed analysis of an undergraduate physics laboratory experiment designed to determine the density of water using fundamental measurement techniques and data analysis methods. The experimental setup consists of a…
Reducing global carbon emissions will require diverse industrial sectors to use energy more efficiently, electrify, and operate intermittently. The water sector is a transformation target, but we lack energy quantification tools to guide…