相关论文: Representability problems for coarse-grained water…
The high volatility of renewable energies calls for more energy efficiency. Thus, different physical systems need to be coupled efficiently although they run on various time scales. Here, the port-Hamiltonian (pH) modeling framework comes…
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…
The properties of amorphous solid water at and near the calorimetric glass transition temperature, $T_{g}$, of 136 K have been debated for years. One hypothesis is that water turns into a "true" liquid at $T_{g}$ (i.e., it becomes ergodic)…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
The formation of molecules in and on amorphous solid water (ASW) as it occurs in interstellar space releases appreciable amounts of energy that need to be dissipated to the environment. Here, energy transfer between CO$_2$ formed within and…
Exact analytic solutions to the Schr\"odinger equation for an electron moving in three dimensional potentials have been studied. These solutions can correspond to metals, semiconductors, or insulators. We show that there is an efficient…
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, the k-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use…
Capillary waves occurring at the liquid-vapor interface of water are studied using molecular dynamics simulations. In addition, the surface tension, determined thermodynamically from the difference in the normal and tangential pressure at…
The potential energy landscape (PEL) formalism is a statistical mechanical approach to describe supercooled liquids and glasses. Here we use the PEL formalism to study the pressure-induced transformations between low-density amorphous ice…
The report of an IUPAC Task Group, formed in 2011 on "Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory" (Project No. 2011-022-2-100), on line profiles of isolated high-resolution…
Thermodynamic extensivity is commonly introduced as a postulate -- the homogeneity of degree one in thermodynamic potentials. We provide a constructive derivation of this property from microscopic conditions on the pair potential, without…
Particle models for streamer ionization fronts contain correct electron energy distributions, runaway effects and single electron statistics. Conventional fluid models are computationally much more efficient for large particle numbers, but…
Thermodynamic property calculations of mixtures containing carbon dioxide (CO$_2$) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are…
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from semilocal to hybrid functionals are tested, those are not…
This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
Water's unique hydrogen-bonding network and anomalous properties pose significant challenges for accurately modeling its structural, thermodynamic, and transport behavior across varied conditions. Although machine-learned potentials have…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…