相关论文: Liquid-Liquid Phase Transition for an Attractive I…
We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using large-scale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate…
We report the phase diagram of two-dimensional hard ellipses as obtained from replica exchange Monte Carlo simulations. The replica exchange is implemented by expanding the isobaric ensemble in pressure. The phase diagram shows four…
We numerically investigate the dependence of range of attractive potential on the phase separation of 2-D binary systems. Through extensive simulations and analysis, we show that when the range of attractive interactions approaches the…
Using molecular dynamics simulations and integral equations we investigate the structure, the thermodynamics and the dynamics of a system of particles interacting through a continuous core- softened ramp-like interparticle potential. We…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. The phase diagram is obtained using free-energy calculations. At low temperatures, we observe…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
Computer simulations show that liquids of molecules with harmonic intramolecular bonds may have "pseudoisomorphic" lines of approximately invariant dynamics in the thermodynamic phase diagram. We demonstrate that these lines can be…
We studied the isotropic Compton profile of the prototypical oxide VO$_2$ across the temperature induced electronic and structural phase transition at T$_C$ $\approx$ 340 K. We show that the phase transition leaves an observable signal,…
We study the vortex-line lattice and liquid phases of a clean type-II superconductor by means of Monte Carlo simulations of the lattice London model. Motivated by a recent controversy regarding the presence, within this model, of a…
A simple model of globular proteins which incorporates anisotropic attractions is proposed. It is closely related to models used to model simple hydrogen-bonding molecules such as water. Theories for both the fluid and solid phases are…
We investigate the equation of state, diffusion coefficient, and structural order of a family of spherically-symmetric potentials consisting of a hard core and a linear repulsive ramp. This generic potential has two characteristic length…
Multiphase systems are ubiquitous in engineering, biology, and materials science, where understanding their complex interactions and rheological behavior is crucial for advancing applications ranging from emulsion stability to cellular…
Using Monte Carlo Simulation and fundamental measure theory we study the phase diagram of a two-dimensional lattice gas model with a nearest neighbor hard core exclusion and a next-to-nearest neighbors finite repulsive interaction. The…
The phase behavior of the lattice restricted primitive model (RPM) for ionic systems with additional short-range nearest neighbor (nn) repulsive interactions has been studied by grand canonical Monte Carlo simulations. We obtain a rich…
We use an extension of fundamental measure theory to lattice hard-core fluids to study the phase diagram of two different systems. First, two-dimensional parallel hard squares with edge-length $\sigma=2$ in a simple square lattice. This…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…