Related papers: Calculation of surface tension via area sampling
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
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…
Second-order phase field models have emerged as an attractive option for capturing the advection of interfaces in two-phase flows. Prior to these, state-of-the-art models based on the Cahn-Hilliard equation, which is a fourth-order…
Nucleation in supersaturated vapor is investigated with two series of molecular dynamics simulations in the canonical ensemble. The applied methods are: (a) analysis of critical nuclei at moderate supersaturations by simulating equilibria…
In this paper, we introduce a new extended version of the shallow water equations with surface tension which is skew-symmetric with respect to the L2 scalar product and allows for large gradients of fluid height. This result is a…
We propose a nonlocal model for surface tension. This model, in combination with the Landau-Lifshitz-Navier-Stokes equations, describes mesoscale features of the multiphase flow, including the static (pressure) tensor and curvature…
The notion of tissue surface tension has provided a physical understanding of morphogenetic phenomena such as tissue spreading or cell sorting. The measurement of tissue surface tension so far relied on strong approximations on the…
We estimate the liquid-vapour surface tension from simulations of TIP4P/2005 water nanodroplets of size $N$=100 to 2880 molecules over a temperature $T$ range of 180 K to 300 K. We compute the planar surface tension $\gamma_p$, the…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
The correlations of the fluctuating stress tensor are calculated in an equilibrium molecular-dynamics simulation of a Lennard--Jones liquid. We define a coarse-grained local stress tensor which can be calculated numerically and which allows…
This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…
We consider a generalization of the Jarzynski relation to the case where the system interacts with a bath for which the temperature is not kept constant but can vary during the transformation. We suggest to use this relation as a…
Recent simulation studies of the surface tension, and other properties of thin free-standing films, have revealed unexpected finite size effects in which the variance of the properties vary monotonically with the in-plane width of the…
The Gibbs adsorption equation is the thermodynamic cornerstone for the description and understanding of the surface tension in a surfactant solution. It relates the decrease in surface tension to an increased surfactant adsorption. In the…
This paper presents a solver using the Level-Set method for incompressible two phase flows with surface tension. A one fluid approach is adopted where both phases share the same velocity and pressure field. The Level Set method has been…
We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
Equilibrium properties of dilute binary fluid mixtures are studied in two-phase states on the basis of a Helmholtz free energy including the gradient free energy. The solute partitioning between gas and liquid (Henry's law) and the surface…
We study an interface-capturing two-phase fluid model in which the interfacial tension is modelled as a volumetric stress. Since these stresses are obtainable from a Van der Waals-Cahn-Hilliard free energy, the model is, to a certain…
The Martini model, a coarse-grained forcefield for biomolecular simulations, has experienced a vast increase in popularity in the past decade. Its building-block approach balances computational efficiency with high chemical specificity,…