Related papers: A microscopic perspective on heterogeneous catalys…
A one-dimensional long-range model of classical rotators with an extended degree of complexity, as compared to paradigmatic long-range systems, is introduced and studied. Working at constant density, in the thermodynamic limit one can prove…
The dynamical heterogeneity in supercooled liquids measured by a molecular dynamics simulation has been quantified on the basis of the multifractal formalism. The singularity spectrum becomes broader as the glass transition is approached.…
Optimisation of heat engines at the micro-scale has applications in biological and artificial nano-technology, and stimulates theoretical research in non-equilibrium statistical physics. Here we consider non-interacting overdamped particles…
The clearing up of a wave nature of the energy and mass transfer phenomena in classical expressions of the molecular-kinetic theory has allowed to find a quantitative measure of intensity of processes of a thermal conductivity, viscosity…
It is standard in chemistry to represent a sequence of reactions by a single overall reaction, often called a complex reaction in contrast to an elementary reaction. Photosynthesis $6 \text{CO}_2+6 \text{H}_2\text{O} \to \…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
The structure of the rate of variation of the atomic energy for an arbitrary stationary motion of the atom in interaction with a quantum electromagnetic field is investigated. Our main purpose is to rewrite the formalism in Ref. \cite{zz}…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…
The formalism used in describing the thermodynamics of abrupt (or first-order) phase transitions is reviewed as an application of maximum entropy inference. In this treatment, we show that the concepts of transition temperature, latent heat…
The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product formation changes when a small change is made in one of the…
We develop a formalism for particle production in a field theory coupled to a strong time-dependent external source. An example of such a theory is the Color Glass Condensate. We derive a formula, in terms of cut vacuum-vacuum Feynman…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Modeling of process for reaction kinetics is a fashionable subject of publications. The meaning of both the mortality and fertility terms are mathematically analyzed in details involving variation of their power exponents. We developed an…
This paper is devoted to study thermodynamic formalism for suspension flows defined over countable alphabets. We are mostly interested in the regularity properties of the pressure function. We establish conditions for the pressure function…
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…
Using a trapped quintessence model, a series of time-of-flight (TOF) experiments with a different frequency of probe light were designed and performed. The varying-frequency TOF (VFTOF) experiments demonstrated that the fall acceleration of…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
An analytical microscopic theory for the resonant multiple scattering of light by cold atoms with arbitrary internal degeneracy is presented. It permits to calculate the average amplitude and the average intensity for one-photon states of…
Thermal operations are a generic description for allowed state transitions under thermodynamic restrictions. However, the quest for simpler methods to encompass all these processes remains unfulfilled. We resolve this challenge through the…