Related papers: A microscopic perspective on heterogeneous catalys…
Time-frequency (TF) analysis is a powerful tool for exploring ultrafast dynamics in atoms and molecules. While some TF methods have demonstrated their usefulness and potential in several of quantum systems, a systematic comparison among…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
When a system deviates from equilibrium, it is possible to manipulate and control it to drive it towards equilibrium within a finite time $t_f$, even reducing its natural relaxation time scale $\tau_{relax}$. Although numerous theoretical…
This paper initiates the systematic study of thermal field theory for generic equilibrium density matrices, which feature arbitrary values not only of temperature and chemical potentials, but also of average angular momentum. The focus here…
A hierarchical ordering is demonstrated for the periodic orbits in a strongly coupled multidimensional Hamiltonian system, namely the hydrogen atom in crossed electric and magnetic fields. It mirrors the hierarchy of broken resonant tori…
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides…
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy profile (FEP) as the logarithm of the…
The variational argument is presented to establish the attainability of homogeneity of degree one in the number of particles for any functional $F[n, f]$ that depends on both the state variable $f$ and the particle count $n$. Euler's…
Catalytic engines can use hydrogen peroxide as a chemical fuel in order to drive motion at the microscale. The chemo-mechanical actuation is a complex mechanism based on the interrelation between catalytic reactions and…
Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of catalytic materials. With physical and mechanistic complexity of industrial…
We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…
Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the…
The extension of thermodynamic principles to active matter remains a challenge due to the non-equilibrium nature inherent to active systems. In this study, we introduce a framework to assess entropy in our minimal macroscopic experiment…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
The rates or formation and concentration distributions of a dimer reaction showing hysteresis behavior are examined in an ab initio chemical reaction designed as elementary and where the hysteresis structure precludes the formation of…
The experimental thermal neutron cross sections of the twenty proteinogenic amino acids have been measured over the incident-neutron energy range spanning from 1 meV to 10 keV and data have been interpreted using the multi-phonon expansion…
A general semiclassical theory for the calculation of reaction rate constants is developed. The theory can be understood as a formal framework that encompasses existing semiclassical methods: instanton theory and semiclassical transition…
We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more subtle selectivities and selectivity trends…