相关论文: Thermodynamics of Surface Defects at the Aspirin/W…

We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…

The influence of finite system size on the free energy of a spherical particle floating at the surface of a sessile droplet is studied both analytically and numerically. In the special case that the contact angle at the substrate equals…

The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…

We use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…

Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy. Here, we provide the first direct estimation of this magnitude for several NaCl…

We model a slip boundary condition at fluid-solid interface of an arbitrary geometry in smoothed particle hydrodynamics and smoothed dissipative particle dynamics simulations. Under an assumption of linear profile of the tangential velocity…

The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the…

In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…

We investigate the interaction between an infinite cylinder and a free fluid-fluid interface governed only by its surface tension. We study the deformation of an initially flat interface when it is deformed by the presence of a cylindrical…

The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…

The interfacial stiffness of structure II cyclopentane hydrate in cyclopentane liquid has been measured by the Capillary Wave Fluctuation (CWF) method for an equilibrated system with temperature of T=280K and pressure of P~20bar, close to…

Using an interface displacement model we calculate the shapes of nanometer-size liquid droplets on homogeneous cylindrical surfaces. We determine effective contact angles and line tensions, the latter defined as excess free energies per…

Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…

The Euler-Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate boundary conditions to obtain the equilibrium free energy of the body centered cubic crystal-liquid interface for 18 orientations at…

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…

Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its…

In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…

A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…

Surface freezing is a phenomenon in which crystallization is enhanced at a vapor-liquid interface. In some systems, such as $n$-alkanes, this enhancement is dramatic, and results in the formation of a crystalline layer at the free interface…

Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…