Related papers: Phase space structures causing the reaction rate d…
The kinetics of chemical reactions are determined by the law of mass action, which has been successfully applied to homogeneous, dilute mixtures. At non-dilute conditions, interactions among the components can give rise to coexisting…
One-electron energy levels are studied for a configuration of two positive charges inside an octahedral cage, the vertices of the cage being occupied by atoms with a partially filled shell. Although ground states correspond to large…
The barriers between metastable states near the glass transition of a random heteropolymer are studied using replicas by describing inhomogeneous states. The instanton solution for a replica space free energy functional is found numerically…
We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…
We investigate the dynamics of a gas of non-interacting particle-like soliton waves, demonstrating that phase transitions originate from their collective behavior. This is predicted by solving exactly the nonlinear equations and by…
We study the phase space geometry associated with index 2 saddles of a potential energy surface and its influence on reaction dynamics for $n$ degree-of-freedom (DoF) Hamiltonian systems. For index 1 saddles of potential energy surfaces…
Molecular quantum electrodynamics leads to photon frequency shifts and thus to changes in condensed matter free energies often called the Casimir effect. Strong quantum electrodynamic coupling between radiation and molecular motions can…
We develop a phase reduction method for reaction-diffusion systems with a discrete delay. On the basis of the recent developments in the phase reduction theory for infinite-dimensional systems, we introduce a bilinear form tailored to…
A method to approximate transmission probabilities for a nonseparable multidimensional barrier is applied to a waveguide model. The method uses complex barrier-crossing orbits to represent reaction probabilities in phase space and is…
The transition states and dividing surfaces used to find rate constants for bimolecular reactions are shown to undergo qualitative changes, known as Morse bifurcations, and to exist for a large range of energies, not just immediately above…
We study the exchange of kinetic energy between translational and rotational degrees of freedom for inelastic collisions of rough spheres. Even if equipartition holds in the initial state it is immediately destroyed by collisions. The…
Finding the causes for the nonstatistical vibrational energy relaxation in the planar carbonyl sulfide (OCS) molecule is a longstanding problem in chemical physics: Not only is the relaxation incomplete long past the predicted statistical…
The presence of higher index saddles on a multidimensional potential energy surface is usually assumed to be of little significance in chemical reaction dynamics. Such a viewpoint requires careful reconsideration, thanks to elegant…
Decoherence effects on quantum and classical dynamics in reactive scattering are examined using a Caldeira-Leggett type model. Through a study of dynamics of the collinear H+H2 reaction and the transmission over simple one-dimensional…
Stimuli-responsive gels are the gels that vary the volume depending on environmental conditions. It has been reported that the stimuli-responsive gel with an inhomogeneous structure exhibits faster volume change than the gel without it. It…
We extend the recently proposed mechanism for inducing low energy nuclear reactions (LENRs) to a crystal lattice. The process gets a dominant contribution at second order in quantum perturbation theory. The tunnelling barrier is evaded due…
Traditional static methods in phase transition studies, provide good insights into the thermodynamics of black holes. However, they practically lose sight of the dynamic aspects and temporal sequence of events. The Kramer's escape rate,…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
We study the dynamical evolution of a system with a phase space consisting of configurations with random energies. The dynamics we use is of Glauber type. It allows for some dynamical evolution ang aging even at very low temperatures,…
In this article we study a kinetic model which describes the interaction between a gas and radiation. Specifically, we consider a scaling limit in which the interaction between the gas and the photons takes place much faster than the…