相关论文: Structural anomalies of fluids: Origins in second …

We perform molecular dynamics simulation of water using the TIP5P model to quantify structural order in both the first shell (defined by four nearest neighbors)and second shell (defined by twelve next-nearest neighbors) of a central water…

Some fluids are known to behave anomalously. The so-called structural anomaly which means that the fluid becomes less structures under isothermal compression is among the most frequently discussed ones. Several methods for quantifying the…

It is known that there are thermodynamic states for which the Gaussian-core (GC) fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal…

Liquid-state theory, computer simulation, and numerical optimization are used to investigate the extent to which positional correlations of a hard-sphere fluid--as characterized by the radial distribution function and the two-particle…

In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…

Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…

We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic…

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…

By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with…

The complete quantitative description of the structure of dense and supercooled liquids remains a notoriously difficult problem in statistical physics. Most studies to date focus solely on two-body structural correlations, and only a…

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…

We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…

We explore the structural properties of anomalous fluids confined in a nanopore using Molecular Dynamics simulations. The fluid is modeled by core-softened (CS) potentials that have a repulsive shoulder and an attractive well at a further…

We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…

An efficient description of the structures of liquids and, in particular, the structural changes that happen with liquids on supercooling remains to be a challenge. The systems composed of soft particles are especially interesting in this…

The statistical-mechanical study of the equilibrium properties of fluids, starting from the knowledge of the interparticle interaction potential, is essential to understand the role that microscopic interaction between individual particles…

Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…

We analyze the behavior of supercooled fluids under shear both theoretically and numerically. Theoretically, we generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the set…

We present the general theory of Ising transitions in isotropic elastic media with vanishing thermal expansion. By constructing a minimal model with appropriate spin-lattice couplings, we show that in two dimensions near a continuous…

Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…