Related papers: Fluid - solid transition in simple systems using d…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive-definite pair potentials with…
We report the first observation of temperature-controlled reentrant transition in simulations of mixtures of small and big particles interacting via soft repulsive potential in 2D. As temperature increases, the system passes from a fluid…
By the density functional theory for crystallization, it is shown that for vortex lines in an underlying layered structure a smectic phase with period m=2 can be stabilized by strong layer pinning. The freezing of vortex liquid is then…
We present a detailed analysis of the free energy surface of a well characterized rigid model for water in supercooled states. We propose a functional form for the liquid free energy, supported by recent theoretical predictions [Y.…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
By confining water in nano-pores of silica glass, we can bypass the crystallization and study the pressure effect on the dynamical behavior in deeply supercooled state using neutron scattering. We observe a clear evidence of a cusp-like…
Two-length-scale pair potentials arise ubiquitously in condensed matter theory as effective interparticle interactions in molecular, metallic and soft matter systems. The existence of two different bond lengths generated by the shape of…
We report a detailed simulation and classical density functional theory study of the drying transition in a realistic model fluid at a smooth substrate. This transition (in which the contact angle $\theta\to 180^\circ$) is shown to be…
The phase behavior of fluids near weakly attractive substrates is studied by computer simulations of the coexistence curve of a Lennard-Jones (LJ) fluid confined in a slitlike pore. The temperature dependence of the density profiles of the…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
When liquids are classified using Tg -scaled Arrhenius plots of relaxation times (or relative rates of entropy increase above Tg) across a "strong-fragile" spectrum of behaviors, the "strong" liquids have always appeared rather…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
We present classical density functional theory calculations of the free energy landscape for fluids below their triple point as a function of density and crystallinity. We find that for both a model globular protein and for a simple atomic…