Related papers: Thermodynamic consistency in variable-level coarse…
Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…
An efficient numerical approach to equilibrium properties of strongly coupled systems which include a subsystem of fermionic quantum particles and a subsystem of classical particles is presented. It uses an improved path integral…
Colloidal patchy particles with divalent attractive interaction can self-assemble into linear polymer chains. Their equilibrium properties in 2D and 3D are well described by Wertheim's thermodynamic perturbation theory which predicts a…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
Many single molecule experiments for molecular motors comprise not only the motor but also large probe particles coupled to it. The theoretical analysis of these assays, however, often takes into account only the degrees of freedom…
We present a completely new approach to the problem of interacting fluids, which we believe may provide important insights into microscopic mechanisms that lead to the occurrence of phase transitions. The approach exploits enumerative…
Development of reliable interatomic potentials is crucial for theoretical studies of relationship between chemical composition, structure and observable properties in glass-forming metallic alloys. Due to ambiguity of potential…
We consider a class of dynamical systems, which we call weakly coarse expanding, which is a generalization to the postcritically infinite case of expanding Thurston maps as discussed by Bonk-Meyer and is closely related to coarse expanding…
We study the thermodynamics of binary mixtures with the volume fraction of the minority component less than the amount required to form a flat interface and show that the surface tension dominated equilibrium phase of the mixture forms a…
We critically discuss and review the general ideas behind single- and multi-site coarse-grained (CG) models as applied to macromolecular solutions in the dilute and semi-dilute regime. We first consider single-site models with zero-density…
Attempts to establish microcanonical entropy as an adiabatic invariant date back to works of Gibbs and Hertz. More recently, a consistency relation based on adiabatic invariance has been used to argue for the validity of Gibbs (volume)…
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…
For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review…
Room-temperature ionic liquids (RTILs) stand out among molecular liquids for their rich physicochemical characteristics, including structural and dynamic heterogeneity. The significance of electrostatic interactions in RTILs results in long…
An irreversible thermodynamical theory of solids is presented where the kinematic quantities are defined in an automatically objective way. Namely, auxiliary elements like reference frame, reference time and reference configuration are…
Moist thermodynamics is a fundamental driver of atmospheric dynamics across all scales, making accurate modeling of these processes essential for reliable weather forecasts and climate change projections. However, atmospheric models often…
We consider a fully directed self-avoiding walk model on a cubic lattice to mimic the conformations of an infinitely long confined flexible polymer chain; and the confinement condition is achieved by two parallel athermal plates. The…
The grand potential for open systems describes thermodynamics of fluid flows at low Mach numbers. A new system of reduced equations for the grand potential and the fluid momentum is derived from the compressible Navier-Stokes equations. The…
We compute partial structure factors, Kirkwood-Buff integrals (KBIs) and chemical potentials of model supercooled liquids with and without attractive interactions. We aim at investigating whether relatively small differences in the tail of…
The limit of small entropy production is reached in relaxing systems long after preparation, and in stationary driven systems in the limit of small driving power. Surprisingly, for extended systems this limit is not in general the…