Related papers: Calculation of surface tension via area sampling
The dynamics of the normal/superconducting interface in type-I superconductors has recently been derived from the time-dependent Ginzburg-Landau theory of superconductivity. In a suitable limit these equations are mapped onto a…
A triangulated fixed connectivity surface model is investigated by using the Monte Carlo simulation technique. In order to have the macroscopic surface tension \tau, the vertices on the one-dimensional boundaries are fixed as the edges…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
We have developed a simulation model to describe particle adsorption to and desorption from liquid interfaces. Using this model we formulate a closed interfacial equation of state for repulsive elastic spheres. The effect of a long-range…
The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the…
The well-studied selection problems involving Saffman-Taylor fingers or Taylor-Saffman bubbles in a Hele-Shaw channel are prototype examples of pattern selection. Exact solutions to the corresponding zero-surface-tension problems exist for…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
We consider a relaxed notion of energy of non-parametric codimension one surfaces that takes account of area, mean curvature, and Gauss curvature. It is given by the best value obtained by approximation with inscribed polyhedral surfaces.…
The solid-on solid (SOS) model in two dimensions ($d=2$) is now solved under the constraint of constant energy and then under the new constraint of constant total area. From the combinatorial factors $g(E;L,M)$, the new ensemble is…
Accurate and robust models for the pressure strain correlation are an essential component for the success of Reynolds Stress Models in turbulent flow simulations. However replicating the non-local action of pressure using only local tensors…
A computationally efficient, low order finite element formulation is developed for modelling the Navier-Stokes-Cahn-Hilliard equations, which have been established as a promising phase field modelling approach for simulation of immiscible…
In this paper, we aim to address an important issue about the pseudopotential lattice Boltzmann (LB) model, which has attracted much attention as a mesoscopic model for simulating interfacial dynamics of complex fluids, but suffers from the…
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreversible relaxation following a large perturbation. Utilizing…
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le \mu^{*2} \le$ 20 and of…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett. 426,…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…
Accurate prediction of self-pressurization in cryogenic tanks requires resolving the coupled effects of heat ingress, natural convection, and phase change. This work introduces a segregated numerical framework in which the liquid and vapor…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…