Related papers: Predicting the thermodynamics by using state-depen…
We investigate systems of self-propelled particles with alignment interaction. Compared to previous work, the force acting on the particles is not normalized and this modification gives rise to phase transitions from disordered states at…
Finite stochastic Markov models play a major role for modelling biochemical pathways. Such models are a coarse-grained description of the underlying microscopic dynamics and can be considered mesoscopic. The level of coarse-graining is to a…
A coarse-grained simulation model eliminates microscopic degrees of freedom and represents a polymer by a simplified structure. A priori, two classes of coarse-grained models may be distinguished: those which are designed for a specific…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
A general scheme, which includes constructions of coarse-grained (CG) models, weighted ensemble dynamics (WED) simulations and cluster analyses (CA) of stable states, is presented to detect dynamical and thermodynamical properties in…
The accurate prediction of phase diagrams is of central importance for both the fundamental understanding of materials as well as for technological applications in material sciences. However, the computational prediction of the relative…
We present the conceptual and technical background required to describe and understand the correlations and fluctuations of the empirical density and current of steady-state diffusion processes on all time scales -- observables central to…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…
In this paper, we examine how to build coarse-grain transport models consistently from the kinetic to fluid regimes. The internal energy of the gas particles is described through a state-to-state approach. A kinetic equation allows us to…
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically…
Chemical activity is known to affect phase coexistence and coarsening in liquid mixtures, most commonly through reaction-induced changes of intermolecular interactions. Here, we analyze a scenario in which chemical reactions regulate…
It is demonstrated that power-laws which are modified by logarithmic corrections arise in supercorrelated systems. Their characteristic feature is the energy attributed to a state (or value of a general cost function) which depends…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
This is a short review of the physical ideas,algorithm for the calculation of the phase transition pressure and some results of a semi-classical theory of the behaviour of materials under high pressure proposed by P.Savic and R.Kasanin.It…
Recent experimental results on the static or quasistatic response of granular materials have been interpreted to suggest the inapplicability of the traditional engineering approaches, which are based on elasto-plastic models (which are…
Years ago Edwards proposed a thermodynamic description of dense granular matter, in which the grains (the `atoms' of the system) interact with inelastic forces. The approach is intriguing but is not justified from first principles, and…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
We expand the Potts-percolation model of a solid to include stress and strain. Neighboring atoms are connected by bonds. We set the energy of a bond to be given by the Lennard-Jones potential. If the energy is larger than a threshold the…
We present a large deviation analysis of a recently proposed probabilistic approach to the study of the ground-state properties of lattice quantum systems. The ground-state energy, as well as the correlation functions in the ground state,…