Related papers: Reaction rate theory with account of the crystal 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 effect of discrete breathers (DBs) on macroscopic properties of the Fermi-Pasta-Ulam chain with symmetric and asymmetric potentials is investigated. The total to kinetic energy ratio (related to specific heat), stress (related to…
The reaction A+B --> B is studied when the reactants diffuse in phase space, i.e. their dynamics is described by the Langevin equation. The steady-state rate constants are calculated for both the target (static A and mobile B's) and…
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relations between reactive probability fluxes and measures of the…
In contrast to common opinion, it is shown that equilibrium constants determine the time-dependent behavior of particular ratios of concentrations for any system of reversible first-order reactions. Indeed, some special ratios actually…
An analytical method based on the classical ruin problem is developed to compute the mean reaction time between two walkers undergoing a generalized random walk on a 1d lattice. At each time step, either both walkers diffuse simultaneously…
The change in the decay rate of an excited atom that is brought about by extinction and thermal-radiation effects in a nearby dielectric medium is determined from a quantummechanical model. The medium is a collection of randomly distributed…
Fermi's golden rule describes the leading-order behaviour of the reaction rate as a function of the diabatic coupling. Its asymptotic $(\hbar \rightarrow 0)$ limit is the semiclassical golden-rule instanton rate theory, which rigorously…
The fluctuation-dissipation theorem is used to evaluate the screening factor of nuclear reactions due to the electromagnetic fluctuations in a plasma. We show that the commonly used Saltpeter factor is obtained if only fluctuations near the…
We consider a d-dimensional crystal with an arbitrary harmonic interaction and an anharmonic on-site potential, with stochastic Langevin heat bath at each site. We develop an integral formalism for the correlation functions that is suitable…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
Using the methods of computer modeling this scientific paper studies the special features of diffusion of the particles subjected to the external periodic force in the crystal lattice. The particle motion is described by a Langevin…
Equilibrium rate theories play a crucial role in understanding rare, reactive events. However, they are inapplicable to a range of irreversible processes in systems driven far from thermodynamic equilibrium like active and biological…
It has been experimentally demonstrated that reaction rates for molecules embedded in microfluidic optical cavities are altered when compared to rates observed under "ordinary" reaction conditions. However, precise mechanisms of how strong…
The chemical reactions are very complex, and include oscillation, condensation, catalyst and self-organization, etc. In these case changes of entropy may increase or decrease. The second law of thermodynamics is based on an isolated system…
Problems involving the capture of a moving entity by a trap occur in a variety of physical situations, the moving entity being an electron, an excitation, an atom, a molecule, a biological object such as a receptor cluster, a cell, or even…
The dynamics near the top of a potential barrier is studied in the temperature region where quantum effects become important. The time evolution of the density matrix of a system that deviates initially from equilibrium in the vicinity of…
Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a semiclassical theory which requires locating classical…
Transition State Theory overestimates reaction rates in solution because conventional dividing surfaces between reagents and products are crossed many times by the same reactive trajectory. We describe a recipe for constructing a…
Slowing down of the relaxation of the fluctuations around equilibrium is investigated both by stochastic simulations and by analysis of Master equation of reversible reaction networks consisting of resources and the corresponding products…