相关论文: Equilibrium fluid-solid coexistence of hard sphere…
We investigate through numerical simulations the hydrodynamic interactions between two rigid spherical particles suspended on the axis of a cylindrical tube filled with an elastoviscoplastic fluid subjected to pressure-driven flow. The…
A new closed virial equation of state of hard-sphere fluids is proposed which reproduces the calculated or estimated values of the first sixteen virial coefficients at the same time as giving very good accuracy when compared with computer…
Non-hydrostatic stress has a peculiar effect on the phase equilibrium between solids and liquids. This was already pointed out by Gibbs. Gibbs derived his formulation of the condition for liquid-solid coexistence applying a surface…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
The scaling properties of the soft-sphere potential allow the derivation of an exact expression for the pressure of a frozen liquid, i.e., the pressure corresponding to configurations which are local minima in its multidimensional potential…
We investigate theoretically the fluid-crystal coexistence of solutions of globular charged nanoparticles like proteins and inorganic colloids. The thermodynamic properties of the fluid phase are computed via the optimized Baxter model.…
We use our newly constructed quantum Gibbs ensemble Monte Carlo algorithm to perform computer experiments for the two phase coexistence of a hydrogen-helium mixture. Our results are in quantitative agreement with the experimental results of…
We use specialized Monte Carlo simulation methods and moment free energy calculations to provide conclusive evidence that dense polydisperse spheres at equilibrium demix into coexisting fcc phases, with more phases appearing as the spread…
We report the experimental observation of a square crystalline phase in a vibrated binary mixture of spherical grains. This structure spontaneously forms from a disordered state, consistently with predictions obtained in an equilibrium…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
Grand canonical Monte Carlo simulations are used to explore the metastable fluid-fluid coexistence curve of the modified Lennard-Jones model of globular proteins of ten Wolde and Frenkel (Science, v277, 1975 (1997)). Using both mixed-field…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
When a colloidal suspension is dried, capillary pressure may overwhelm repulsive electrostatic forces, assembling aggregates that are out of thermal equilibrium. This poorly understood process confers cohesive strength to many geological…
We present a grand canonical Monte Carlo simulation study of the phase diagram of a Lennard-Jones fluid adsorbed in a fractal and highly porous aerogel. The gel environment is generated from an off-lattice diffusion limited cluster-cluster…
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E model. By comparing the fluid-solid coexistence temperature to…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
We develop a method for calculating the equilibrium properties of the liquid-solid phase transition in a classical, ideal, multi-component plasma. Our method is a semi-analytic calculation that relies on extending the accurate fitting…
Using molecular-dynamics simulation, we have calculated the interfacial free energy, \gamma, between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as functions of the particle radius R and the fluid packing…