Related papers: Interplay between freezing and density anomaly in …
We use the hyper-netted chain approximation of liquid state theory to analyze the evolution with density of the pair correlation function in a model of soft spheres with harmonic repulsion. As observed in recent experiments on jammed soft…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for…
It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here we present a molecular…
We consider the theoretical description of a fluid adsorbed in a nanopore. Hysteresis and discontinuities in the isotherms in general hampers the determination of equilibrium thermodynamic properties, even in computer simulations. A…
Effect of confinement on the liquid-liquid transition of water are studied by simulations in the Gibbs ensemble. Upon cooling along the liquid-vapor coexistence curve, confined water undergoes transition from normal to strongly tetrahedral…
The confining effect of a spherical substrate inducing anchoring (normal to the surface) of rod-like liquid crystal molecules contained in a thin film spread over it has been investigated with regard to possible changes in the nature of the…
We develop a series of molecular dynamics computer simulations of liquid water, performed with a polarizable potential model, to calculate the spinodal line and the curve of maximum density inside the metastable supercooled region. After…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
We show that standard algorithms for anisotropic diffusion based on centered differencing (including the recent symmetric algorithm) do not preserve monotonicity. In the context of anisotropic thermal conduction, this can lead to the…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
The thermodynamic liquid-state anomalies and associated structural changes of the Stillinger-Weber family of liquids are mapped out as a function of the degree of tetrahedrality of the interaction potential, focusing in particular on…
Anomalous temperature dependence of heat capacity of glassy systems during a cooling-heating cycle has remained an ill-understood problem for a long time. Most of the features observed in the experimental measurement of the heat capacity of…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Linear defects such as dislocations and disclinations in ordered materials attract foreign particles since they replace strong elastic distortions at the defect cores. In this work, we explore the behavior of isotropic droplets nucleating…
We investigated the effect of time-dependent ice growth on dust grains on the opacity and hence on the dust temperature in a collapsing molecular cloud core, with the aim of quantifying the effect of the dust temperature variations on ice…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…