相关论文: Theory of coupled ion-electron transfer kinetics
Conversion reaction is one of the most important chemical processes in energy storage such as lithium ion batteries. While it is generally assumed that the conversion reaction is initiated by ion intercalation into the electrode material,…
The methods of Nicholson and Shain and Randles-Sevcik are the paradigms of voltammetry of redox species. However, as they were originally developed for aqueous redox couples, they cannot be directly applied to solid redox films such as…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Starting from first principles quantum kinetic theory for ideal plasmas with exchange effects, the quantum hydrodynamic equations are derived taking moments of the corresponding exchange-Vlasov equation. The case of an electron-ion plasma…
We present a theoretical treatment of energy transfer in a molecular motor described in terms of overdamped Brownian motion on a multidimensional tilted periodic potential. The tilt acts as a thermodynamic force driving the system out of…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
Some chemical reactions are described by electron transfer (ET) processes. The underlying mechanism could be modeled as a polaron motion in the molecular crystal-the Holstein model. By taking spin degrees of freedom into consideration, we…
We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…
We investigate the physical meaning of quantum superposition states between reactants and products in electron transfer reactions. We show that such superpositions are strongly suppressed and to leading orders of perturbation theory do not…
Using electric dipoles to describe light-matter interactions between two entities is a conventional approximation in physics, chemistry, and material sciences. However, the lack of material structures makes the approximation inadequate when…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…
We introduce a mathematically rigorous analysis of a generalized spin-boson system for the treatment of a donor-acceptor (reactant-product) quantum system coupled to a thermal quantum noise. The donor/acceptor probability dynamics describes…
Electron transfer organic reaction rates are considered employing the classic physical picture of Marcus wherein the heats of reaction are deposited as the energy of low frequency mechanical oscillations of reconfigured molecular positions.…
Phenomenological approach is developed in the theory of spin-valve type ferromagnetic junctions to describe exchange switching by current flowing perpendicular to interfaces. Forward and backward current switching effects are described and…
The theory of the electron relaxation in metals excited by an ultrashort optical pump is developed on the basis of the solution of the linearized kinetic equation. The kinetic equation includes both the electron-electron and the…
Hysteresis in organic electrochemical transistors (OECT) is a basic effect in which the measured current depends on the voltage sweep direction and velocity. This phenomenon has an important impact on different aspects of the application of…
A theory for light-induced current by strong optical pulses in molecular-tunneling junctions is described. We consider a molecular bridge represented by its highest occupied and lowest unoccupied levels, HOMO and LUMO, respectively. We take…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…