相关论文: Equilibrium fluid-solid coexistence of hard sphere…
A diffusion Monte Carlo simulation of superfluid $^4$He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ($\sim$ 25 bar), the liquid enters the overpressurized phase in a metastable…
We use grand canonical transition-matrix Monte Carlo and discontinuous molecular dynamics simulations to generate precise thermodynamic and kinetic data for the equilibrium hard-sphere fluid confined between smooth hard walls. These…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
We present a new Monte Carlo method to calculate Casimir forces acting on objects in a near-critical fluid, considering the two basic cases of a wall and a sphere embedded in a two-dimensional Ising medium. During the simulation, the…
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…
The crystallization of hard spheres at equilibrium is perhaps the most familiar example of an entropically-driven phase transition. In recent years, it has become clear that activity can dramatically alter this order-disorder transition in…
We investigate the equilibrium of a fluid in contact with a solid boundary through a density-functional theory. Depending on the conditions, the fluid can be in one phase, gas or liquid, or two phases, while the wall induces an external…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
We recently found that crystallization of monodisperse hard spheres from the bulk fluid faces a much higher free energy barrier in four than in three dimensions at equivalent supersaturation, due to the increased geometrical frustration…
Entropically driven fluid-solid transitions in monodisperse, purely repulsive hard spheres (MPRHS) are well established in theory, simulation, and experiment for atomic and colloidal systems. For MPRHS, however, coexistence is usually…
The equilibrium phase diagram of a 1:1 symmetrical mixture composed of oppositely charged colloids is calculated using Monte Carlo simulations. We model the system by the DLVO effective interaction potential. The phase diagram is similar to…
We compute the fourth virial coefficient of a binary nonadditive hard-sphere mixture over a wide range of deviations from diameter additivity and size ratios. Hinging on this knowledge, we build up a $y$ expansion [B. Barboy and W. N.…
Understanding the dynamics of soft colloids, such as star polymers, dendrimers, and microgels, is of scientific and practical importance. It is known that the excluded volume effect plays a key role in colloidal dynamics. Here, we propose a…
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely dealing correctly with particle size…
We investigate Monte Carlo simulation strategies for determining the effective ("depletion") potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are…
We examine sedimentation density profiles of star polymer solutions as an example of colloidal systems in sedimentation equilibrium which exhibit reentrant melting in their bulk phase diagram. Phase transitions between a fluid and a fluid…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
Group-level behaviour of particles undergoing a velocity jump process with hard-sphere interactions is investigated. We derive $N$-particle transport equations that include the possibility of collisions between particles and apply different…