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The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…
In random systems consisting of grains with size distributions the transport properties are difficult to explore by network models. However, the concentration dependence of effective conductivity and its critical properties can be…
An efficient microcanonical dynamics has been recently introduced for Ising spin models embedded in a generic connected graph even in the presence of disorder i.e. with the spin couplings chosen from a random distribution. Such a dynamics…
Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…
All current formulations of nonequilibrium thermodynamics of open chemical reaction networks rely on the assumption of non-interacting species. We develop a general theory which accounts for interactions between chemical species within a…
We revisit the proof of the liquid-vapor phase transition for systems with finite-range interaction by Lebowitz, Mazel and Presutti and extend it to the case where we additionally include a hard-core interaction to the Hamiltonian. We…
Probabilistic models can be defined by an energy function, where the probability of each state is proportional to the exponential of the state's negative energy. This paper considers a generalization of energy-based models in which the…
The origin of classical predictability is investigated for the one dimensional harmonic chain considered as a closed quantum mechanical system. By comparing the properties of a family of coarse-grained descriptions of the chain, we conclude…
Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978…
A simulation model is presented, comprising elastic spheres with a short range attraction. Besides conservative forces, radial- and shear friction, and radial noise are added. The model can be used to simulate colloids, granular solids and…
We compare different coarse-grained models for star polymers. We find that phenomenological models inspired by the Daoud-Cotton model reproduce quite poorly the thermodynamics of these systems, even if the potential is assumed to be density…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
Wet granular materials in a quasi-static steady state shear flow have been studied with discrete particle simulations. Macroscopic quantities, consistent with the conservation laws of continuum theory, are obtained by time averaging and…
The complexity of biomolecular interactions necessitates advanced methodologies to accurately capture their behavior in solution. In this work, we focus on monoclonal antibodies and adopt a multi-scale coarse-graining strategy for their…
A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…
A single-sort continuum Curie-Weiss system of interacting particles is studied. The particles are placed in the space $\mathbb{R}^d$ divided into congruent cubic cells. For a region $V\subset \mathbb{R}^d$ consisting of $N\in \mathbb{N}$…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…