相关论文: A Size-Dependent Ideal Solution Model for Liquid-S…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
It is well known that equilibrium in a thermodynamic system results from a competition or balance between lowering the energy and increasing the entropy, or at least the product of the temperature and entropy. This is remarkably similar to…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…
We have used the integral form of the conservation equations, to find a cubic formula for the drop size in liquid sprays in cross flows. Similar to our work on axial liquid sprays, the energy balance dictates that the initial kinetic energy…
Fluctuating entropy production is studied for a set of linearly coupled complex fields. The general result is applied to non-equilibrium fluctuating hydrodynamic equations for coarse-grained fields (density, temperature and velocity), in…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
A two-phase model and its application to wavefields numerical simulation are discussed in the context of modeling of compressible fluid flows in elastic porous media. The derivation of the model is based on a theory of thermodynamically…
Liquid state theories such as integral equations and classical density functional theory often overestimate the bulk pressure of fluids because they require closure relations or truncations of functionals. Consequently, the cost to create a…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence…
The accurate prediction of solvation free energy is of significant importance as it governs the behavior of solutes in solution. In this work, we apply a variety of machine learning techniques to predict and analyze the alchemical free…
The problem of parameterizing the interactions of larger scales and smaller scales in fluid flows is addressed by considering a property of two-dimensional incompressible turbulence. The property we consider is selective decay, in which a…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
An Equation of State (\textit{EoS}) closes the set of fluid equations. Although an ideal EoS with a constant \textit{adiabatic index} $\Gamma$ is the preferred choice due to its simplistic implementation, many astrophysical fluid…
The lack of a procedure to determine equilibrium thermodynamic properties of a small system interacting with a bath is frequently seen as a weakness of conventional statistical mechanics. A typical example for such a small system is a…
In this paper the capabilities of the turbulence-resolving Eulerian-Eulerian two-phase flow model to predict the suspension of mono-dispersed finite-sized solid particles in a boundary layer flow are investigated. For heavier-than-fluid…
A pure quantum state can fully describe thermal equilibrium as long as one focuses on local observables. Thermodynamic entropy can also be recovered as the entanglement entropy of small subsystems. When the size of the subsystem increases,…