相关论文: Thermodynamics and its correlation with dynamics i…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined…
Understanding the connection between thermodynamics and dynamics in glass-forming liquids remains a central challenge in condensed matter physics. In this study, we investigate a novel model system that enables a continuous crossover from a…
The issue of the thermodynamics of a system of distinguishable particles is discussed in this paper. In constructing the statistical mechanics of distinguishable particles from the definition of Boltzmann entropy, it is found that the…
We propose a novel model for a glass-forming liquid which allows to switch in a continuous manner from a standard three-dimensional liquid to a fully connected mean-field model. This is achieved by introducing k additional particle-particle…
The problem of estimating entropy production from incomplete information in stochastic thermodynamics is essential for theory and experiments. Whereas a considerable amount of work has been done on this topic, arguably, most of it is…
We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…
Information dynamics is an emerging description of information processing in complex systems which describes systems in terms of intrinsic computation, identifying computational primitives of information storage and transfer. In this paper…
This thesis investigates the interactions of different degrees of freedom of one joint system within the theory of stochastic thermodynamics. First, a comprehensive introduction to the subjects of stochastic processes, information theory…
The past two decades have seen a revolution in statistical physics, generalizing it to apply to systems of arbitrary size, evolving while arbitrarily far from equilibrium. Many of these new results are based on analyzing the dynamics of the…
A comparative study of entropy dynamics as an indicator of physical behavior in an open two-state system with balanced gain and loss is presented. We distinguish the perspective taken in utilizing the conventional framework of…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
We study stochastic thermodynamics for a quantum system of interest whose dynamics are described by a completely positive trace-preserving (CPTP) map as a result of its interaction with a thermal bath. We define CPTP maps with equilibrium…
A generalized entropy arising in the context of superstatistics is obtained for an ideal gas. The curvature scalar associated to the thermodynamic space generated by this modified entropy is calculated using two formalisms of the geometric…
The stochastic entropy generated during the evolution of a system interacting with an environment may be separated into three components, but only two of these have a non-negative mean. The third component of entropy production is…
The configurational entropy is among the key observables to characterize experimentally the formation of a glass. Physically, it quantifies the multiplicity of metastable states in which an amorphous material can be found at a given…