Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics
For classical discrete system under constant composition, we theoretically examine origin of nonlinearity in thermodynamic (so-called canonical) average w.r.t. many-body interactions, in terms of geometrical information in configuratin…
The isotropic Maxwell-Boltzmann (M-B) velocity distribution is the accepted standard for a gas at thermal equilibrium, with the Doppler width considered to deliver a very precise measurement of the temperature. Nevertheless, the physical…
We introduce a machine learning-based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables in materials and molecules. In this scheme, the parameters are learned from atomistic…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
The concept of temperature is one of the key ideas in describing the thermodynamical properties of a physical system. In classical statistical mechanics of ideal gases, the notion of temperature can be described in two different ways, the…
We use a lattice Boltzmann algorithm for liquid-gas coexistence to investigate the steady state interface profile of a droplet held between two shearing walls. The algorithm solves the hydrodynamic equations of motion for the system.…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
We develop the stochastic approach to thermodynamics based on the stochastic dynamics, which can be discrete (master equation) continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
We provide a derivation of several classes of boundary conditions for fluids of Korteweg-type using a simple and transparent thermodynamic approach that automatically guarentees that the derived boundary conditions are compatible with the…
The Boltzmann distribution predicts the collective behavior of systems at thermodynamic equilibrium as a function of their constituent parts. Yet most systems in nature are not at equilibrium, and a unified theory of their behavior does not…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
Small systems consisting of a few particles are increasingly technologically relevant. In such systems, an intense debate in microcanonical statistical mechanics has been about the correctness of Boltzmann's surface entropy versus Gibbs'…
A theoretical formulation of lattice Boltzmann models on a general curvilinear coordinate system is presented. It is based on a volumetric representation so that mass and momentum are exactly conserved as in the conventional lattice…
The context of the present paper is stochastic thermodynamics - an approach to nonequilibrium thermodynamics rooted within the broader framework of stochastic control. In contrast to the classical paradigm of Carnot engines, we herein…
When a thermodynamic system is released from any constraint, after some time its evolution will render it into an equilibrium state. Although the description of this relaxation to thermodynamic equilibrium has been attempted through both…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Recent numerical simulations of a disordered system (Preprint arXiv:condmat/0307554) have shown the existence of two different relaxational processes (called stimulated and spontaneous) characterizing the relaxation observed in structural…
We study an alloy system where short-ranged, thermally-driven diffusion competes with externally imposed, finite-ranged, athermal atomic exchanges, as is the case in alloys under irradiation. Using a Cahn-Hilliard-type approach, we show…