Related papers: Morphometric approach to many-body correlations in…
We show in detail how three one-body fluctuation profiles, namely the local compressibility, the local thermal susceptibility, and the reduced density, can be obtained from a statistical mechanical many-body description of classical…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
The relationship between natural orbitals, one-body coherences and two-body correlations is explored for bosonic many-body systems of definite parity with two occupied single-particle states. We show that the strength of local two-body…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
This study examines the transverse and longitudinal properties of hard disks confined in narrow channels. Employing an exact mapping of the system onto a one-dimensional polydisperse, nonadditive mixture of hard rods with equal chemical…
The buckling instabilities of core-shell systems, comprising an interior elastic sphere, attached to an exterior shell, have been proposed to underlie myriad biological morphologies. To fully discuss such systems, however, it is important…
A recent mode coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multi-point and multi-time correlation functions of the densities of conserved variables are…
Understanding thermodynamics in liquids at the atomic level is challenging because of strong atomic interactions and lack of symmetry. Recent prior theoretical works have focused on describing heat capacity of liquids in terms of…
Colloidal particles with active boundary layers - regions surrounding the particles where nonequilibrium processes produce large velocity gradients - are common in many physical, chemical and biological contexts. The velocity or stress at…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…
This paper discusses the free energy of complex dislocation microstructures, which is a fundamental property of continuum plasticity. In the past, multiple models of the self energy of dislocations have been proposed in the literature that…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
After a brief introduction to several variational problems in the study of shapes of thin thickness structures, we deal with variational problems on 2-dimensional surface in 3-dimensional Euclidian space by using exterior differential…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water…
It is shown that the hydrodynamic modes of a dilute granular gas of inelastic hard spheres can be identified, and calculated in the long wavelength limit. Assuming they dominate at long times, formal expressions for the Navier-Stokes…
We present a method based on hyperspherical harmonics to solve the nuclear many-body problem. It is an extension of accurate methods used for studying few-body systems to many bodies and is based on the assumption that nucleons in nuclei…