Related papers: Onsager-theory-based dynamic model for nematic pha…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
A model of self-driven particles similar to the Vicsek model [Phys. Rev. Lett. 75 (1995) 1226] but with metric-free interactions is studied by means of a novel Enskog-type kinetic theory. In this model, N particles of constant speed v0 try…
In order to treat tensor force explicitly, we propose a microscopic model for nuclear structure based on antisymmetrized molecular dynamics (AMD). As a result of the present study, it is found that some extentions of the AMD method are…
In this article, we consider the frame hydrodynamics of biaxial nematic phases, a coupled system between the evolution of the orthonormal frame and the Navier--Stokes equation, which is derived from a molecular-theory-based dynamical tensor…
The Onsager linear relations between macroscopic flows and thermodynamics forces are derived from the point of view of large deviation theory. For a given set of macroscopic variables, we consider the short-time evolution of…
In arXiv:1906.09232v2, Golovaty et al. present a $Q$-tensor model for liquid crystal dynamics which reduces to the well-known Oseen-Frank director field model in uniaxial states. We study a closely related model and present an energy stable…
The existence of large-data weak solutions to a steady compressible Navier-Stokes-Fourier system for chemically reacting fluid mixtures is proved. General free energies are considered satisfying some structural assumptions, with a pressure…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
We consider viscous, heat conducting mixtures of molecularly miscible chemical species forming a fluid in which the constituents can undergo chemical reactions. Assuming a common temperature for all components, we derive a closed system of…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Recent developments in analog quantum simulators based on cold atoms and trapped ions call for cross-validating the accuracy of quantum-simulation experiments with use of quantitative numerical methods; however, it is particularly…
We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores…
We analyze the transport properties of a low density ensemble of identical macroscopic particles immersed in an active fluid. The particles are modeled as inelastic hard spheres (granular gas). The non-homogeneous active fluid is modeled by…
Onsager's phenomenological equations successfully describe irreversible thermodynamic processes. They assume a symmetric coupling matrix between thermodynamic fluxes and forces. It is easily shown that the antisymmetric part of a coupling…
This article proposes a derivation of the Vlasov-Navier-Stokes system for spray/aerosol flows. The distribution function of the dispersed phase is governed by a Vlasov-equation, while the velocity field of the propellant satisfies the…
We consider a kinetic model, which describes the sedimentation of rod-like particles in dilute suspensions under the influence of gravity. This model has recently been derived by Helzel and Tzavaras in \cite{HT2015}. Here we restrict our…
Dense stellar systems such as globular clusters, galactic nuclei and nuclear star clusters are ideal loci to study stellar dynamics due to the very high densities reached, usually a million times higher than in the solar neighborhood; they…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio…