Related papers: Sequential cavity method for computing free energy…
We study the dependence of the surface tension of a fluid interface on the density profile of a third suspended phase. By means of an approximated model for the binary mixture and of a perturbative approach we derive close formulas for the…
We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system…
We consider the problem of approximating the free energy density of a translation-invariant, one-dimensional quantum spin system with finite range. While the complexity of this problem is nontrivial due to its close connection to problems…
We propose a general algorithm to enumerate all solutions of a zero-dimensional polynomial system with respect to a given cost function. The algorithm is developed and is used to study a polynomial system obtained by discretizing the steady…
We discuss a representation of the Z(3) Gauge-Higgs lattice field theory at finite density in terms of dual variables, i.e., loops of flux and surfaces. In the dual representation the complex action problem of the conventional formulation…
In this paper a numerical methodology for surface tension modeling is presented, with an emphasis on the implementation in the OpenFOAM framework. The methodology relies on a combination of (i) a well-balanced approach based on the Ghost…
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…
Molecular dynamics (MD) and continuum simulations are carried out to investigate the influence of shear rate and surface roughness on slip flow of a Newtonian fluid. For weak wall-fluid interaction energy, the nonlinear shear-rate…
Monte Carlo simulations are used to study the translocation of a polymer into a cavity. Modeling the polymer as a hard-sphere chain with a length up to N=601 monomers, we use a multiple-histogram method to measure the variation of the…
The free energy, or equivalently the ground state energy in finite volume, may be calculated from forward scattering amplitudes using a formula due to Dashen, Ma, and Bernstein. However a naive treatment leads to singularities when…
The Richards equation, a nonlinear elliptic parabolic equation, is widely used to model infiltration in porous media. We develop a finite element method for solving the Richards equation by introducing a new bounded auxiliary variable to…
The transport of energy in a moving fluid with a simply connected free surface is analyzed, taking into account the contribution of surface tension. This is done by following a "control volume" with arbitrary, specified velocity,…
This paper presents a new monolithic free-surface formulation that exhibits correct kinetic and potential energy behavior. We focus in particular on the temporal energy behavior of two-fluids flow with varying densities. Correct energy…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
This paper presents a novel stabilized mixed material point method (MPM) designed for the unified modeling of free-surface and seepage flow. The unified formulation integrates the Navier-Stokes equation with the Darcy-Brinkman-Forchheimer…
This paper explores the impact of surface area, volume, curvature and Lennard-Jones potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean and…
Even though the study of interfacial phenomena dates back to Laplace and was formalised by Gibbs, it appears that some concepts and relations among them are still causing some confusion and debates in the literature, particularly for…
A Monte Carlo (MC) study is performed to evaluate the surface tension $\gamma $ of spherical membranes that may be regarded as the models of the lipid layers. We use the canonical surface model defined on the self-avoiding triangulated…
Using the entropy $S$ as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and molecular fluids. For this purpose, we develop the $\mu VT-S$…
This paper presents a sharp free surface method for fully nonlinear flow of two immiscible phases for wave propagation problems in the Finite Volume framework. The method resolves a sharp interface between two phases by combining the…