相关论文: Comment on: Describing temperature-dependent self-…

We present results of molecular dynamics (MD) calculations of the effective thermal conductivity of nanofluids containing self-propelled nanoparticles. The translational and rotational dynamics observed in the simulations follow the…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…

Generic glass formers exhibit at least two characteristic changes in their relaxation behavior, first to an Arrhenius-type relaxation at some characteristic temperature, and then at a lower characteristic temperature to a super-Arrhenius…

Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

We discuss the molecular diffusion transport in infinitely dilute liquid solutions under non-isothermal conditions. This discussion is motivated by an occurring misinterpretation of thermodynamic transport equations written in terms of…

Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

We present a study of static and frequency-dependent diffusion with anisotropic thermally activated transition rates in a two-dimensional bond percolation system. The approach accounts for temperature effects on diffusion coefficients in…

Fission-track annealing models aim to extrapolate laboratory annealing kinetics to the geological timescale for application to geological studies. Model trends empirically capture the mechanisms of track length reduction. To facilitate the…

Dependence of transport coefficients of the Yb(Rh$_{1-x}$Co$_x$)$_2$Si$_2$ series of alloys on temperature and cobalt concentration is explained by an asymmetric Anderson model which takes into account the exchange scattering of conduction…

In active microrheology the mechanical properties of a material are tested by adding probe particles which are pulled by an external force. In case of supercooled liquids, strong forcing leads to a thinning of the host material which…

Activated dynamics in a glassy system undergoing steady shear deformation is studied by numerical simulations. Our results show that the external driving force has a strong influence on the barrier crossing rate, even though the reaction…

We consider the propagation of a flame front in a solid periodic medium. The model is governed by a free boundary system in which the front's velocity depends on the temperature via a kinetic rate which may degenerate. We show the existence…

We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…

We obtain a nonequilibrium theory for a simple model of a generic class of active dense systems consisting of self-propelled particles with a self-propulsion force, $f_0$, and persistence time, $\tau_p$, of their motion. We consider two…

We present a comprehensive analysis of effective temperatures based on fluctuation-dissipation relations in a model of an active fluid composed of self-propelled hard disks. We first investigate the relevance of effective temperatures in…

Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…

We obtain, using semi-analytical transfer operator techniques, the Edwards thermodynamics of a one-dimensional model of blocks connected by harmonic springs and subjected to dry friction. The theory is able to reproduce the linear…

We present a statistical mechanical theory of multi-component fluids, where we consider the correlation functions of the number densities and the energy density in the grand canonical ensemble. In terms of their space integrals we express…

In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…