相关论文: ThermInfo: Collecting, Retrieving, and Estimating …

Statistical thermodynamics delivers the probability distribution of the equilibrium state of matter through the constrained maximization of a special functional, entropy. Its elegance and enormous success have led to numerous attempts to…

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe…

The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively…

The theory of thermal macroeconomics (TM) analyses economic phenomena within the mathematical framework of classical thermodynamics, using a set of axioms that apply to the purely macroscopic aspects of an economy [CM]. The theory shows…

We present a multi-level delumping method suitable for thermal enhanced oil recovery processes, for which hydrocarbon components are vaporized under high temperatures, move downstream in the gas phase and condense back to the liquid phase.…

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties…

We present a validation of the asdf method, an information-theoretic framework for computing thermodynamic entropy from molecular configurations. The method reformulates entropy estimation as the Shannon entropy of a residual mapping…

We set up a framework for quantum stochastic thermodynamics based solely on experimentally controllable, but otherwise arbitrary interventions at discrete times. Using standard assumptions about the system-bath dynamics and insights from…

New discoveries in chemistry and materials science, with increasingly expanding volume of requisite knowledge and experimental workload, provide unique opportunities for machine learning (ML) to take critical roles in accelerating research…

Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…

For the ideal Fermi gas that fills the space inside a cylindrical tube, there are calculated the thermodynamic characteristics in general form for arbitrary temperatures, namely: the thermodynamic potential, energy, entropy, equations of…

Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…

We demonstrate that Shannon's information entropy and the thermodynamic entropy of Boltzmann and Gibbs are quantitatively equivalent for real condensed-matter systems. By interpreting atomic configurations as information sources, we compute…

In this paper, we analyze the relationship between entropy and information in the context of the mixing process of two identical ideal gases. We will argue that entropy has a special information-based feature that is enfolded in the…

Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

This study uses plasma-profile data from the EUROfusion pedestal database, focusing on the electron-temperature and electron-density profiles in the edge region of H-mode ELMy JET ITER-Like-Wall (ILW) pulses. We make systematic predictions…

Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…

Biosensors are frequently used nowadays for the sake of their attractive capabilities. Because of their high accuracy and precision, they are more and more used in the medical sector. Natural receptors are mostly used, but their use have…

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…