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A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…
Multicomponent phase separation is a routine occurrence in both living and synthetic systems. Thermodynamics provides a straightforward path to determine the phase boundaries that characterize these transitions for systems at equilibrium.…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
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…
In this work, we study a phase transition model in atmospheric dynamics, inspired by the works [6,14,15], which analyze the primitive equations governing the evolution of velocity, temperature, and specific humidity. The main difficulty…
Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in simple thermodynamic systems with temperature-independent heat capacities is TC/k. A…
This work is devoted to the study of dissipative fluid systems, through the lens of a geometric variational formulation. Building upon previous works extending Hamilton's principle to non-equilibrium thermodynamics, the present method…
Within the framework of thermofield dynamics, we construct a thermalized coherent thermal state, which is a general type of the coherent state with the thermal effects and can be presumably produced experimentally. The wavefunction and the…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
The generalized hydrodynamic (GHD) approach has been extremely successful in describing the out-of-equilibrium properties of a great variety of integrable many-body quantum systems. It naturally extracts the large-scale dynamical degrees of…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…
In this paper, based on the effective intermolecular potential with well separated density and configuration contributions and the definition of the isothermal bulk modulus, we derive two similar equations of state dedicated to describe…
An alternative to the well-known complete form of the Mie-Gr\"uneisen equation of state (EOS) for water is suggested. A closed analytical description of the self-consistent EOS for an arbitrary medium based only on the first law of…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…