Related papers: Modified Associate Formalism without Entropy Parad…
The modified associate formalism is compared with similar models, such as the classical associate model, the associate species model and the modified quasichemical model. Advantages of the modified associate formalism are demonstrated.
This paper presents a thermodynamically consistent model for multicomponent electrolyte solutions. The first part of this paper derives the general governing equations for nonequilibrium systems within the theory of nonequilibrium…
A microscopic vision is presented of a Dual Model of Liquids from a solid picture. Among the novelties of this model is that it provides quantitative expressions of various extensive thermophysical properties. The introduction of the…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
The extension of thermodynamic principles to active matter remains a challenge due to the non-equilibrium nature inherent to active systems. In this study, we introduce a framework to assess entropy in our minimal macroscopic experiment…
We review a new form of entropy suggested by us, with origin in mixing of states of systems due to interactions and deformations of phase cells. It is demonstrated that this nonextensive form also leads to asymmetric maximal entropy…
We derive a functional for the entropy contributed by any microscopic degrees of freedom as arising from their measurable pair correlations. Applicable both in and out of equilibrium, this functional yields the maximum entropy which a…
This document outlines the development of numerous new theoretical approaches to model associating fluids. For a detailed abstract please see page ii.
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
We investigate numerically the low temperature equilibration of glassy systems via non-local Monte Carlo methods. We re-examine several systems that have been studied previously and investigate new systems in order to test the performance…
We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…
We propose a new formulation of stochastic thermodynamics for systems subjected to nonequilibrium constraints (i.e. broken detailed balance at steady state) and furthermore driven by external time-dependent forces. A splitting of the second…
We introduce a lattice model of dimers with directional interactions as a paradigm of molecular fluids or strongly correlated Cooper pairs in electronic systems. The model supports an intermediate phase that is common to both systems. There…
Polydisperse systems are commonly encountered when dealing with soft matter in general or any non simple fluid. Yet their treatment within the framework of statistical thermodynamics is a delicate task as the latter has been essentially…
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…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
A comparative study of entropy dynamics as an indicator of physical behavior in an open two-state system with balanced gain and loss is presented. We distinguish the perspective taken in utilizing the conventional framework of…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We study an extension of the 2D Fermi--Hubbard model, which was recently introduced in [Das et al., Phys. Rev. Lett. 132, 263402 (2024)] and shown to describe altermagnetism that can be studied in cold atom systems. Using an updated…