Related Experiment Video
Updated: Mar 1, 2026

Experimental Methodology for Estimation of Local Heat Fluxes and Burning Rates in Steady Laminar Boundary Layer Diffusion Flames
Published on: June 1, 2016
A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux
Chiara Aieta1, Michele Ceotto1
1Dipartimento di Chimica, Università degli Studi di Milano, Via C. Golgi 19, 20133 Milano, Italy.
Abstract:
This paper presents a quantum mechanical approximation to the calculation of thermal rate constants. The rate is derived from a suitable stationary phase approximation to the time integral of the thermal flux-flux correlation function. The goal is to obtain an expression that barely depends on the position of the flux operators, i.e., of the dividing surfaces, so that it can be applied also to complex systems by arbitrarily locating the dividing surfaces. The approach is tested on one and two dimensional systems where quantum effects are predominant over a wide range of temperatures. The results are quite accurate, i.e., within a few percent of the exact values for a reasonable range of dividing surface positions.
Related Concept Videos
Calculation of First Law Quantities I
Thermodynamics: Activity Coefficient
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
Maxwell's Thermodynamic Relations
All thermodynamic potentials are exact differentials. Therefore, their second-order...
Carrier Transport
Drift Current:
The drift of charge carriers is started by an external electric field (E). Charged particles, such as electrons and holes, experience an acceleration between collisions with lattice atoms. For electrons, this results in a drift velocity (vd) given by:
Calculation of Electric Flux
Constant Pressure Calorimetry

