Related papers: Isomorphs in model molecular liquids
Strong correlation between equilibrium fluctuations of the potential energy, U, and the virial, W, is a characteristic of a liquid that implies the presence of certain dynamic properties, such as density scaling of the relaxation times and…
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…
The liquid-vapour phase transition near a weakly attractive surface is studied by simulations of the coexistence curves of water in hydrophobic pores. There is a pronounced gradual density depletion of the liquid phase near the surface…
Thin viscous fluid threads falling onto a moving belt behave in a way reminiscent of a sewing machine, generating a rich variety of periodic stitch-like patterns including meanders, W-patterns, alternating loops, and translated coiling.…
We use a one-dimensional (1d) core-softened potential to develop a physical picture for some of the anomalies present in liquid water. The core-softened potential mimics the effect of hydrogen bonding. The interest in the 1d system stems…
Fluid polyamorphism is the existence of multiple fluid-fluid phase transitions in a single-component substance. It can occur due to interconversion between two alternative molecular or supramolecular states. In this work, we investigate a…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
The isomorph theory provides an explanation for the so-called power law density scaling which has been observed in many molecular and polymeric glass formers, both experimentally and in simulations. Power law density scaling (relaxation…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
We study closed dense collections of hard spheres that collide inelastically with constant coefficient of normal restitution. We find inhomogeneous states (IS) where the density profile is spatially non-uniform but constant in time. The…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…
The overall goal of this thesis is to investigate the connection between the dynamics and structure of molecular glass formers, by testing different scaling laws for both. The inspiration for this work is the Isomorph theory because it…
The correlation functions of an ionic fluid with charge and size asymmetry are studied within the framework of the random phase approximation. The results obtained for the charge-charge correlation function demonstrate that the…
Computer simulations are presented of the isotropic-to-nematic transition in a liquid crystal confined between two parallel plates a distance H apart. The plates are neutral and do not impose any anchoring on the particles. Depending on the…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
Instead of conformal to flat spacetime, we take the metric conformal to a spacetime which can be thought of as ``minimally'' curved in the sense that free particles experience no gravitational force yet it has non-zero curvature. The base…
We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
Orientational dynamics in a liquid crystalline system near the isotropic-nematic (I-N) phase transition is studied using Molecular Dynamics simulations of the well-known Lebwohl-Lasher (LL) model. As the I-N transition temperature is…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…