Related papers: Generic Maximum-Valence Model for Fluid Polyamorph…
We report a Grand Canonical Monte Carlo simulation study of the liquid-vapor interface of a model fluid exhibiting polydispersity in terms of the particle size $\sigma$. The bulk density distribution, $\rho^0(\sigma)$, of the system is…
We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3…
A living polymers transition is found in molecular dynamics simulations of a charge-symmetric size-asymmetric electrolyte with no anisotropic interactions. The fluid has strong polymeric character at low temperatures, where it consists of…
Working at the Lifshitz level, we investigate the van der Waals interactions across a series of layers with a periodic motif. We derive the complete form of the van der Waals interaction as an explicit function of the number of periodic…
We propose a model describing liquid-solid phase coexistence in mixed lipid membranes by including explicitly the occurrence of a rippled phase. For a single component membrane, we employ a previous model in which the membrane thickness is…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
A two-phase, low-Mach-number flow solver is created and verified for variable-density liquid and gas with phase change. The interface is sharply captured using a split Volume-of-Fluid method generalized for a non-divergence-free liquid…
Surfactants are critical in natural processes and engineering, but measuring their concentrations in non-equilibrium conditions and in the presence of flow is difficult. Therefore, computational methods are a key tool for improving our…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Outflow boundaries play an important role in multiphase fluid dynamics simulations that involve transition between liquid and vapor phases. These flows are dominated by low Weber numbers and a sharp jump in pressure, velocity, and…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
We construct a phase field model including hydrodynamics and elasticity in one-component systems. It can be used to investigate solid-liquid and liquid-liquid phase transitions. Upon first-order phase transition, a velocity field is induced…
We study lattice gas models with the imposition of a constraint on the maximum number of bonds (nearest neighbor interactions) that particles can participate in. The critical parameters, as well as the coexistence region are studied using…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We formulate a model for the dynamic growth of a membrane developing in a flow as the result of a precipitation reaction, a situation inspired by recent microfluidic experiments. The precipitating solid introduces additional forces on the…
We derive a mode-coupling theory for the slow dynamics of fluids confined in disordered porous media represented by spherical particles randomly placed in space. Its equations display the usual nonlinear structure met in this theoretical…
A fluid in the NVT ensemble at T less than the critical temperature T_c and rho = N/V somewhat in excess of rho_coex (density of the saturated gas in the gas-liquid transition) is considered. For V->infinity, a macroscopic liquid droplet…
The main objective of this paper is to present a generic modelling framework, for the diffusive mass transport through the turbulent, reactive boundary layer of multi-component fluid mixtures that precipitate on the wall. The modelling is…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…