Related papers: A new thermodynamic function for binary mixtures: …
Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are…
This paper presents a novel finite volume mooring line model based on the geometrically exact Simo-Reissner beam model for analysing the interaction between a floating rigid body and its mooring lines. The coupled numerical model is…
Detailed understanding of the coupling between fluid flow and solid deformation in porous media is crucial for the development biomedical devices and novel energy technologies relating to a wide range of geological and biological processes.…
Transference numbers play an important role for understanding the dynamics of electrolytes and assessing their performance in batteries. Unfortunately, these transport parameters are difficult to measure in highly concentrated, liquid…
We prove a theorem, using the density functional approach and relying on a classical result by Lieb and Simon on Thomas-Fermi model, showing that in the thermodynamic limit bulk matter is at most semiclassical and coherence preserving. The…
It is believed that nanostructuring is an effective way to achieve excellent thermoelectric performance. In the work, by combining the first-principles calculations and semiclassical Boltzmann transport theory, we investigate the…
Thin cylindrical membranes arise in a wide variety of biological systems ranging from tubular structures on and within cell membranes to in-vitro experiments on artificial vesicles. Motor proteins embedded in such fluidic membranes often…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Brownian motion is a universal characteristic of colloidal particles embedded in a host medium, and it is the fingerprint of molecular transport or diffusion, a generic feature of relevance not only in Physics but also in several branches…
The thermal properties of a material with a spatio-temporal modulation in both the thermal conductivity and the mass density are studied. The special configuration studied here consists of a modulation in a wave-like fashion. It is found…
The present work is devoted to the study of dynamical features of Bohmian measures, recently introduced by the authors. We rigorously prove that for sufficiently smooth wave functions the corresponding Bohmian measure furnishes a…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
We extend the notion of the cardinality of a discrete groupoid (equal to the Euler characteristic of the corresponding discrete orbifold) to the setting of Lie groupoids. Since this quantity is an invariant under equivalence of groupoids,…
Assuming that Bogoliubov's theory of weakly interacting dilute Bose gas defines a self-consistent model Hamiltonian, we investigate its thermodynamic limit as we take the volume to infinity. The infinite volume is taken via a sequence of…
Unimodular relativity is a theory of gravity and space-time with a fixed absolute space-time volume element, the modulus, which we suppose is proportional to the number of microscopic modules in that volume element. In general relativity an…
Steady simple shear flow of a low-density binary mixture of inelastic smooth hard spheres is studied in the context of the Boltzmann equation. This equation is solved by using two different and complementary approaches: a Sonine polynomial…
We analyze a hydrodynamical model of a polar fluid in (3+1)-dimensional spacetime. We explore a spacetime symmetry -- volume preserving diffeomorphisms -- to construct an effective description of this fluid in terms of a topological BF…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
Being ubiquitous, solitons have particle-like properties, exhibiting behaviour often associated with atoms. Bound solitons emulate dynamics of molecules, though solitonic analogues of polymeric materials have not been considered yet. Here…