Related papers: Water: one molecule, two surfaces, one mistake
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose…
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…
Searches for the permanent electric dipole moments (EDMs) of diamagnetic atoms provide powerful probes of CP-violating hadronic and semileptonic interactions. The theoretical interpretation of such experiments, however, requires careful…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
We describe kinetic simulations of transient problems in partially ionized weakly-collisional plasma around spherical bodies absorbing or emitting charged particles. Numerical solutions of kinetic equations for electrons and ions in 1D2V…
A basic shallow water system with variable topography is analyzed from the point of view of a Lagrangian derivation of momentum, energy, and pseudomomentum balances. A two-dimensional action and associated momentum equation are derived. The…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
We provide a two dimensional deformation model to describe how soft squishy circular particles respond to external forces and collisions. This model involves formulating mathematical equations and algorithms for the shape of a deformed…
We present a detailed derivation of the continuity, Euler, and energy balance equations from many particle Schrodinger equation. Interparticle interaction is explicitly considered as the Coulomb interaction. We show the QHD equations in a…
The equations governing the conditions of mechanical equilibrium in fluid membranes subject to bending are revisited thanks to the principle of virtual work. The note proposes systematic tools to obtain the shape equation and the line…
Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
A permanent electric dipole moment (EDM) of a particle or system is a separation of charge along its angular-momentum axis and is a direct signal of T-violation and, assuming CPT symmetry, CP violation. For over sixty years EDMs have been…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Schr{\"o}dinger noticed in 1952 that a scalar complex wave function can be made real by a gauge transformation. The author showed recently that one real function is also enough to describe matter in the Dirac equation in an arbitrary…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
A systematic procedure to study one-dimensional Schr\"odinger equation with a position-dependent effective mass (PDEM) in the kinetic energy operator is explored. The conventional free-particle problem reveals a new and interesting…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…