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A system is glassy when the observation time is much smaller than the equilibration time. A unifying thermodynamic picture of the glassy state is presented. Slow configurational modes are in quasi-equilibrium at an effective temperature. It…
We establish three partial differential equation models describing the thermodynamics of the fluid, by combining the energetic variational approach, appropriate constitutive relations, and classical thermodynamics laws. What is more, by…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
An expression for the internal energy of a fluid element in a weakly coupled, magnetized, anisotropic plasma is derived from first principles. The result is a function of entropy, particle density and magnetic field, and as such plays the…
This paper introduces a theory of Thermodynamic Formalism for Iterated Function Systems with Measures (IFSm). We study the spectral properties of the Transfer and Markov operators associated to a IFSm. We introduce variational formulations…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Interacting systems can be studied as the networks where nodes are system units and edges denote correlated interactions. Although percolation on network is a unified way to model the emergence and propagation of correlated behaviours, it…
The accurate determination of transport coefficients in numerical simulations is becoming increasingly important in a wide range of applications. Here we consider the linear response in systems driven away from thermal equilibrium into a…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
The method of calculating the free energy and thermodynamic characteristics of the classical n-vector three-dimensional (3D) magnetic model at the microscopic level without any adjustable parameters is proposed. Mathematical description is…
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…
This study proposes and explores a linear hydrodynamic thermo-elasticity system within mixture models, comprising fluid and solid phases, with a focus on biological tissues, particularly tumor-related phenomena. Although tumor growth is not…
The thermodynamics for a system with given temperature, density, and volume is described by the Canonical ensemble. The thermodynamics for a corresponding system with the same temperature, volume, and average density is described by the…
We construct a discrete model of fluid particles according to the GENERIC formalism. The model has the form of Smoothed Particle Hydrodynamics including correct thermal fluctuations. A slight variation of the model reproduces the…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…
Thermodynamic quantities of the hard-sphere system in the steady state with a small heat flux are calculated within the continuous media approach. Analytical expressions for pressure, internal energy, and entropy are found in the…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
The interfacial structure formed in thermoreversible associating polymer solutions is studied within the density functional approach based on Flory's arguments of tree-like configurations of cluster associations. The unique characteristics…