相关论文: A Size-Dependent Ideal Solution Model for Liquid-S…
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's…
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…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open…
We derive mathematical models of the elementary process of dissolution/growth of bubbles in a liquid under pressure control. The modeling starts with a fully compressible version, both for the liquid and the gas phase so that the entropy…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
A diffusive model of osmosis is presented that explains currently available experimental data. It makes predictions that distinguish it from the traditional convective flow model of osmosis, some of which have already been confirmed…
First, second and third nearest neighbor pair mixing potentials for equiatomic FePt alloys were calculated from first principles by the Connolly-Williams method within the canonical cluster expansion formalism. Using the mixing potentials…
Temperature of a finite-sized system fluctuates due to the thermal fluctuations. However, a systematic mathematical framework for measuring or estimating the temperature is still underdeveloped. Here, we incorporate the estimation theory in…
An information theory model is used to construct a molecular explanation why hydrophobic solvation entropies measured in calorimetry of protein unfolding converge at a common temperature. The entropy convergence follows from the weak…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
We consider systematic numerical approximation of a viscoelastic phase separation model that describes the demixing of a polymer solvent mixture. An unconditionally stable discretisation method is proposed based on a finite element…
We show that macroscopic irreversible thermodynamics for viscous fluids can be derived from exact information-theoretic thermodynamic identities valid at the microscale. Entropy production, in particular, is a measure of the loss of…
Aqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy and enthalpy, resulting in long computations for relatively…
Water is essential for agricultural productivity. Assessing water shortages and reduced yield potential is a critical factor in decision-making for ensuring agricultural productivity and food security. Crop simulation models, which align…
Fluctuations of dynamical quantities are fundamental and inevitable. For the booming research in nanotechnology, huge relative fluctuation comes with the reduction of system size, leading to large uncertainty for the estimates of dynamical…
We consider in this contribution a simplified idealized one-dimensional model in a nuclear core reactor coupling the diffusion equation on the neutron flux withthe enthalpy equation for the water which collects the heat produced by this…