相关论文: The zero-temperature phase diagram of soft-repulsi…
In molecular dynamics simulations of soft glass-formers interacting via repulsions, we find that the glass transition temperature, dynamical heterogeneity, and glass fragility reach their maxima at the same crossover pressure $P_d$. Our…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
A theory for the microscopic structure and the vibrational properties of soft sphere glass at finite temperature is presented. With an effective potential, derived here, the phase diagram and vibrational properties are worked out around the…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
Rapid cooling of liquids below a certain temperature range can result in a transition to glassy states. The traditional understanding of glasses includes their thermodynamic metastability with respect to crystals. However, here we present…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
Bounded potentials are good models to represent the effective two-body interaction in some colloidal systems, such as dilute solutions of polymer chains in good solvents. The simplest bounded potential is that of penetrable spheres, which…
We discuss recent developments and present new findings in the colloidal description of soft polymeric macromolecular aggregates. For various macromolecular architectures, such as linear chains, star polymers, dendrimers and polyelectrolyte…
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…
A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
The phase diagram of the penetrable square-well fluid is investigated through Monte Carlo simulations of various nature. This model was proposed as the simplest possibility of combining bounded repulsions at short scale and short-range…
We study, by using liquid-state theories and Monte Carlo simulation, the behavior of systems of classical particles interacting through a finite pair repulsion supplemented with a longer range attraction. Any such potential can be driven…
We consider rapid cooling processes in classical, 3-dimensional, purely repulsive binary mixtures in which an initial infinite-temperature (ideal-gas) configuration is instantly quenched to zero temperature. It is found that such systems…
We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
The Lennard-Jones potential is perhaps one of the most widely-used models for the interaction of uncharged particles, such as noble gas solids. The phase diagram of the classical LJ solid is known to exhibit transitions between hcp and fcc…
The comprehensive computer simulation study of the phase diagram of the repulsive step potential system in three dimensions is represented. We show that the system with a simple purely repulsive isotropic potential demonstrates a number of…
We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and…