Related papers: Water: one molecule, two surfaces, one mistake
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…
For a bound state internal wave function respecting parity symmetry, it can be rigorously argued that the mean electric dipole moment must be strictly zero. Thus, both the neutron, viewed as a bound state of three quarks, and the water…
We have developed a multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid. We apply the formalism to a pair of dielectric spheres of different dielectric constants and calculate the force…
The Schr\"odinger equation for a charged particle in the field of a nonrelativistic electric quadrupole in two dimensions is known to be separable in spherical coordinates. We investigate the occurrence of bound states of negative energy…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
This paper examines aspirational requirements for software addressing mixed-integer optimization problems constrained by the nonlinear Shallow Water partial differential equations (PDEs), motivated by applications such as river-flow…
Many problems in science and engineering can be represented by a set of partial differential equations (PDEs) through mathematical modeling. Mechanism-based computation following PDEs has long been an essential paradigm for studying topics…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
This study presents two different machine learning approaches for the modeling of hydrodynamic force on particles in a particle-laden multiphase flow. Results from particle-resolved direct numerical simulations (PR-DNS) of flow over a…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
The rich phenomenology of quantum many-body systems such as atomic nuclei is complex to interpret. Often, the behaviour (e.g. evolution with the number of constituents) of measurable/observable quantities such as binding or excitation…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
The scattering of electromagnetic waves by an obstacle is analyzed through a set of partial differential equations combining the Maxwell's model with the mechanics of fluids. Solitary type EM waves, having compact support, may easily be…
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common…
Motivated by numerically modeling surface waves for inviscid Euler equations, we analyze linear models for damped water waves and establish decay properties for the energy for sufficiently regular initial configurations. Our findings give…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…