Related papers: Fluids with competing interactions: II. Validating…
We consider a coupled system consisting of a kinetic equation coupled to a macroscopic Stokes (or Navier-Stokes) equation and describing the motion of a suspension of rigid rods in gravity. A reciprocal coupling leads to the formation of…
We consider two interacting particles on the circle. The particles are subject to stochastic forcing, which is modeled by white noise. In addition, one of the particles is subject to friction, which models energy dissipation due to the…
We use a shell model to study the counterion interactions in a colloidal solution. In this shell model, the counterions are restricted to move inside a spherical region about their host colloidal particle. In particular, we apply Monte…
Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of…
We generalise the two-sided Bogoliubov inequality for classical particles from [L. Delle Site et al., J.Stat.Mech.Th.Exp. 083201 (2017)] to systems of quantum particles. As in the classical set-up, the inequality leads to upper and lower…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e. the free energy of formation of the critical cluster. The method is based on stabilizing a small cluster by…
Using molecular simulation, we study the nucleation of liquid droplets from binary mixtures and determine the free energy of nucleation along entropic pathways. To this aim, we develop the $\mu_1 \mu_2 VT-S$ method, based on the…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
Accurate Gibbs free energies of Fe clusters are required for predictive modeling of Fe cluster growth during condensation of a cooling vapor. We present a straightforward method of calculating free energies of cluster formation using the…
Methods for studying droplets in models with quenched disorder are critically examined. Low energy excitations in two dimensional models are investigated by finding minimal energy interior excitations and by computing the effect of bulk…
An efficient scheme is introduced for a fast and smooth convergence to the thermodynamic limit with finite size cluster calculations. This is obtained by modifying the energy levels of the non interacting Hamiltonian in a way consistent…
We provide a statistical and correlational analysis of the spatial and energetic properties of equilibrium configurations of a few-body system of two to eight equally charged classical particles that are confined on a one-dimensional…
In this paper we review a series of results obtained for 1D and 2D simple N-body dynamical models with infinite-range attractive interactions and without short distance singularities. The free energy of both models can be exactly obtained…
New model equations are derived for dynamics of self-aggregation of finite-size particles. Differences from standard Debye-Huckel and Keller-Segel models are: the mobility of particles depends on the configuration of their neighbors and…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Self-assembling novel ordered structures with nanoparticles has recently received much attention. Here we use computer simulations to study a two-dimensional model system characterized by a simple isotropic interaction that could be…
The influence of finite system size on the free energy of a spherical particle floating at the surface of a sessile droplet is studied both analytically and numerically. In the special case that the contact angle at the substrate equals…
During the last few years, a number of works in computer simulation have focused on the clustering and percolation properties of simple fluids based in an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 23,…
Monte Carlo simulations are used to study the conformational properties of a folded semiflexible polymer confined to a long channel. We measure the variation in the conformational free energy with respect to the end-to-end distance of the…