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Present-day thermodynamics has long outgrown the initial frames of the heat-engine theory and transmuted into a rather general macroscopic method for studying kinetics of various transfer processes in their inseparable connection with the…
In nonequilibrium chemical reaction systems, a fundamental relationship between unbalanced kinetic one-way fluxes and thermodynamic chemical driving forces is believed to exists. However this relation has been rigorously demonstrated only…
Phase separation of binary fluids quenched by contact with cold external walls is considered. Navier-Stokes, convection-diffusion, and energy equations are solved by lattice Boltzmann method coupled with finite-difference schemes. At high…
Onsager's phenomenological equations successfully describe irreversible thermodynamic processes. They assume a symmetric coupling matrix between thermodynamic fluxes and forces. It is easily shown that the antisymmetric part of a coupling…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
By uncovering the contrast between Artificial Intelligence and Natural-born Intelligence as a computational process, we define closed computing and open computing, and implement open computing within chemical reactions. This involves…
In chemical analysis made by laboratories one has the problem of determining the concentration of a chemical element in a sample. In order to tackle this problem the guide EURACHEM/CITAC recommends the application of the linear calibration…
Oscillatory chemical reactions are functional components in a variety of biological contexts. In chemistry, the construction and identification of even rudimentary oscillators remain elusive and lack a general framework. Using…
Subdiffusion has been proposed as an explanation of various kinetic phenomena inside living cells. In order to fascilitate large-scale computational studies of subdiffusive chemical processes, we extend a recently suggested mesoscopic model…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
A quasi-static process is realized in a purely quantum-mechanical model which is described by oscillator (or particle) systems having relative-phase interactions. Time development of a mixture of two oscillator (or particle) systems which…
The thermodynamic formalism allows one to access the chaotic properties of equilibrium and out-of-equilibrium systems, by deriving those from a dynamical partition function. The definition that has been given for this partition function…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…
Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…
Quantum computers have recently become available as noisy intermediate-scale quantum devices. Already these machines yield a useful environment for research on quantum systems and dynamics. Building on this opportunity, we investigate…
Singularities in macroscopic systems at discontinuous phase transitions are replaced in finite systems by sharp but continuous changes. Both the energy differences between metastable and stable phases and the energy barriers separating…
The finite duration of collisions appear as time-nonlocality in the kinetic equation. Analyzing the corresponding quantum kinetic equation for dense interacting Fermi systems a delay differential equation is obtained which combines time…
We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent.…
Quantum collision models normally consist of a system interacting with a set of ancillary units representing the environment. While these ancillary systems are usually assumed to be either two level systems (TLS) or harmonic oscillators, in…