Related papers: Calculation of surface tension via area sampling
The preferential formation of one solid over the other, as it precipitates out from the melt at specific temperatures, is often explained by invoking a competition between thermodynamic and kinetic control. A quantitative theory, however,…
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has been limited to systems with pairwise interactions between the…
The modeling and simulation of two-phase flows is still an active research area, mainly when surface tension is present. One way to model the different phases is with interface capturing methods. Two well-established interface capturing…
We present a detailed comparison of computational efficiency and precision for several free energy difference ($\Delta F$) methods. The analysis includes both equilibrium and non-equilibrium approaches, and distinguishes between…
The estimation of the surface tension of water is theoretically dealt on the basis of the dipole molecular model. It is known that the experimentally determined surface tension of freshly exposed surface has a higher value than the nominal…
In the present paper, we show a simple method to obtain fittings for the surface and curvature tensions. The method uses the nuclear mass of a spherical fully ionized atom and a simple expression for the binding energy such that a least…
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation…
We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions. There, cluster integrals formulated for…
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by…
This work addresses four problems in defining and computing the surface tension of vapour-liquid interfaces: (1) The apparent kinetic contribution to the surface tension, and what it is that makes it appear; (2) the problem of defining the…
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method…
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and…
In this communication we show that the surface tension of the real fluids of the Lennard-Jones type can be obtained from the surface tension of the lattice gas (Ising model) on the basis of the global isomorphism approach developed earlier…
We study the surface tension of ionic solutions at air/water and oil/water interfaces. By using field-theoretical methods and including a finite proximal surface-region with ionic-specific interactions. The free energy is expanded to…
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…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
New numerical solutions to the so-called selection problem for one and two steadily translating bubbles in an unbounded Hele-Shaw cell are presented. Our approach relies on conformal mapping which, for the two-bubble problem, involves the…
This report summarises the results for the numerical simulation of thermocapillary convection in a two-fluid system with a deformable interface. An explicit technique with 3rd order Runge-Kutta method in time, 2nd order ENO for the…
A comprehensive scheme for the spatial discretisation of continuity equation, momentum advection and normal and shear stresses at the fluid interfaces is presented for numerically simulating the incompressible two phase flows based on the…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…