相关论文: ThermInfo: Collecting, Retrieving, and Estimating …
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
From a new rigorous formulation of the general axiomatic foundations of thermodynamics we derive an operational definition of entropy that responds to the emergent need in many technological frameworks to understand and deploy thermodynamic…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Yamdb (Yet another materials data base) addresses the need to provide thermophysical properties of liquid metals and molten salts in an easily accessible manner. Mathematical relations describing material properties - usually determined by…
This study uses continuum thermodynamics of pure thermoelastic fluids to examine their phase transformation. To examine phase transformation kinetics, a special emphasis is placed on the jump condition for the axiom of entropy inequality,…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
Thermodynamics and information have intricate inter-relations. The justification of the fact that information is physical, is done by inter-linking information and thermodynamics - through Landauer's principle. This modern approach towards…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
We provide a unified thermodynamic formalism describing information transfers in autonomous as well as nonautonomous systems described by stochastic thermodynamics. We demonstrate how information is continuously generated in an auxiliary…
The estimation of wall thermal properties by \emph{in situ} measurement enables to increase the reliability of the model predictions for building energy efficiency. Nevertheless, retrieving the unknown parameters has an important…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
Three different approaches to derive mutual information via thermodynamics are presented where the temperature-dependent energy is given by: (a) $\beta \mathcal{E} = -\ln[P(X,Y)]$, (b) $\beta \mathcal{E} =-\ln[P(Y|X)]$ or (c) $\beta…
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,…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
Thermal power flow (TPF) is an important task for various control purposes in 4 Th generation district heating grids with multiple decentral heat sources and meshed grid structures. Computing the TPF, i.e., determining the grid state…
A basic task of information processing is information transfer (flow). Here we study a pair of Brownian particles each coupled to a thermal bath at temperature $T_1$ and $T_2$, respectively. The information flow in such a system is defined…