Related papers: Precise Simulation of Near-critical Fluid Coexiste…
We simulate TIP3P water using a constrained Monte Carlo algorithm to generate electrostatic interactions eliminating the need to sum over long ranged Coulomb interactions. We study discretization errors when interpolating charges using…
In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence…
The symmetrical restricted Gibbs ensemble (RGE) is a version of the Gibbs ensemble in which particles are exchanged between two boxes of fixed equal volumes. It has recently come to prominence because -- when combined with specialized…
Preliminary results are presented from the CLEF hydrodynamics simulation, a large (N=2(428)^3 particles within a 200 Mpc/h comoving box) simulation of the LCDM cosmology that includes both radiative cooling and a simple model for galactic…
We present some results of recent calculations of rigid rod-like particles in shear flow, based on the Doi model. This is an ideal model system for exhibiting the generic behavior of shear-thinning fluids (polymer solutions, wormlike…
Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation…
We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor…
An extension of the Asakura-Oosawa-Vrij model of hard sphere colloids and non-adsorbing polymers, that takes polymer non-ideality into account through a repulsive stepfunction pair potential between polymers, is studied with grand canonical…
Low-density networks of molecules or colloids are formed at low temperatures when the interparticle interactions are valence limited. Prototypical examples are networks of patchy particles, where the limited valence results from highly…
There is an ongoing debate concerning the best rheological model for liquid flows in elastohydrodynamic lubrication (EHL). Due to the small contact area and high relative velocities of bounding solids, the lubricant experiences pressures in…
We study the adsorption of a fluid in the grand canonical ensemble occurring at a planar heterogeneous wall which is decorated with a chemical stripe of width $L$. We suppose that the material of the stripe strongly preferentially adsorbs…
Using the $x-y$ model and a non-local updating scheme called cluster Monte Carlo, we calculate the superfluid density of a two dimensional superfluid on large-size square lattices $L \times L$ up to $400\times 400$. This technique allows us…
We study a coarse-grained model for a water monolayer that cannot crystallize due to the presence of confining interfaces, such as protein powders or inorganic surfaces. Using both Monte Carlo simulations and mean field calculations, we…
The binodal of a boson square-well fluid is determined as a function of the particle mass through the newly devised quantum Gibbs ensemble Monte Carlo algorithm [R. Fantoni and S. Moroni, {\sl to be published}]. In the infinite mass limit…
Depletion of the liquid density near a solid surface with a weak long-range fluid-surface interaction was studied by computer simulations of the liquid-vapor coexistence of a LJ fluid confined in slitlike pores. In a wide temperature range…
The correlation functions of an ionic fluid with charge and size asymmetry are studied within the framework of the random phase approximation. The results obtained for the charge-charge correlation function demonstrate that the…
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing contribution is given by the free energy required to create…
The baryon fraction of galaxy clusters is a powerful tool to inform on the cosmological parameters while the hot-gas fraction provides indications on the physics of the intracluster plasma and its interplay with the processes driving galaxy…
By means of lattice-based Monte Carlo simulations, we address properties of two-component lipid membranes on the experimentally relevant spatial scales of order of a micrometer and time intervals of order of a second, using DMPC/DSPC lipid…
We simulate the dynamics of phase assembly in binary immiscible fluids and ternary microemulsions using a three-dimensional hydrodynamic lattice gas approach. For critical spinodal decomposition we perform the scaling analysis in reduced…