Related papers: Flux Correlation Approach to Thermal Reactions and…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and…
Fluctuations in conjugate thermodynamic variables are studied using the cross-correlation function. A new procedure is given enabling the derivation of fluctuation formulas for a system in equilibrium. Specifically, the cross-correlation…
A one-dimensional multi-phase flow model for thermomagnetically pumped ferrofluid with heat transfer is proposed. The thermodynamic model is a combination of a simplified particle model and thermodynamic equations of state for the base…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
We introduce a path sampling method for the computation of rate constants for systems with a highly diffusive character. Based on the recently developed algorithm of transition interface sampling (TIS) this procedure increases the…
Ring-polymer instanton theory has been developed to simulate the quantum dynamics of molecular systems at low temperatures. Chemical reaction rates can be obtained by locating the dominant tunneling pathway and analyzing fluctuations around…
An interacting double layer system, with uniform positive background, is studied at finite temperature in the presense of a strong magnetic field corresponding to half filling in each layer. By mapping this system to composite fermions in…
We study the escape rate of diffusion process with two approaches. We first give an upper rate function for the diffusion process associated with a symmetric, strongly local regular Dirichlet form. The upper rate function is in terms of the…
We present flow matching for reaction coordinates (FMRC), a novel deep learning algorithm designed to identify optimal reaction coordinates (RC) in biomolecular reversible dynamics. FMRC is based on the mathematical principles of…
We theoretically investigate a quantum heat diode based on two interacting flux qubits coupled to two heat baths. Rectification of heat currents is achieved by asymmetrically coupling the qubits to the reservoirs modelled as dissipative…
We numerically calculate the energy and momentum transfer rates due to Coulomb scattering between two fluids moving with a relative velocity. The results are fitted by simple functions. The fitting formulae are useful to simulate outflows…
Using the previously developed model to describe laminar/turbulent states of a viscous fluid flow, which treats the flow as a collection of coherent structures of various size (Chekmarev, Chaos, 2013, 013144), the statistical temperature of…
We calculate the relaxation rate of a scalar field in a plasma of other scalars and fermions with gauge interactions using thermal quantum field theory. It yields the rate of cosmic reheating and thereby determines the temperature of the…
We compare our Monte Carlo reaction rates (see Paper II of this series) to previous results that were obtained by using the classical method of computing thermonuclear reaction rates. For each reaction, the comparison is presented using two…
We discuss the response of a quantum system to a time-dependent perturbation with spectrum \Phi(\omega). This is characterised by a rate constant D describing the diffusion of occupation probability between levels. We calculate the…
We formulate a full-counting statistics description to study energy exchange in multi-terminal junctions. Our approach applies to quantum systems that are coupled either additively or non-additively (cooperatively) to multiple reservoirs.…
Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective…
Heat spontaneously flows from hot to cold in standard thermodynamics. However, the latter theory presupposes the absence of initial correlations between interacting systems. We here experimentally demonstrate the reversal of heat flow for…
We present an efficient method to compute transition rates between states for a two-state system. The method utilizes the equivalence between steady-state flux and mean first passage rate for such systems. More specifically, the procedure…