Related papers: Morphometric approach to many-body correlations in…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
We study the thermodynamic geometry arising from the free energy for the 2- and 3-flavor finite temperature hot QCD near the critical temperature. We develop a geometric notion for QCD thermodynamics, relating it with the existing…
We investigate the growth of dynamic heterogeneity in a glassy hard-sphere mixture for volume fractions up to and including the mode-coupling transition. We use an 80 000 particle system to test a new procedure to evaluate a dynamic…
We develop a variational approach at finite temperature that incorporates many-body correlation self-consistently. The grand potential is constructed in terms of Green's function expressed by the variational parameters. We apply this…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…
Astrophysical systems differ often in two points from classical thermodynamical systems: 1.) They are open and 2.) gravity is a dominant factor. Both modifies the homogeneous equilibrium structure, known from classical thermodynamics. In…
How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
We investigate the response of a system of hard spheres to two classes of perturbations over a range of densities spanning the fluid, crystalline, and glassy regimes within a molecular dynamics framework. Firstly, we consider the relaxation…
The Partition function of two Hard Spheres in a Hard Wall Pore is studied appealing to a graph representation. The exact evaluation of the canonical partition function, and the one-body distribution function, in three different shaped pores…
This study proposes and explores a linear hydrodynamic thermo-elasticity system within mixture models, comprising fluid and solid phases, with a focus on biological tissues, particularly tumor-related phenomena. Although tumor growth is not…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
We combine the hyper-netted chain approximation of liquid state theory with the mode-coupling theory of the glass transition to analyze the structure and dynamics of soft spheres interacting via harmonic repulsion. We determine the locus of…
Many-body theory is largely based on self-consistent equations that are constructed in terms of the physical quantity of interest itself, for example the density. Therefore, the calculation of important properties such as total energies or…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
A general equation of state for the hard-body reference system of real fluid has been developed from first principles, statistical mechanical arguments using metric differential geometry to describe the "available volume," V0, and its…
Amphiphiles are molecules which have both hydrophilic and hydrophobic parts. In water- and/or oil-like solvent, they self-assemble into extended sheet-like structures due to the hydrophobic effect. The free energy of an amphiphilic system…