The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.02.004
Abstract: Abstract An implementation of the Ehrenfest method with damped velocity is discussed. The method is then applied to study the non-adiabatic reaction paths for two simple chemical systems: the isomerization of the allene radical cation… read more here.
Keywords: method; adiabatic reaction; geometry; non adiabatic ... See more keywords
Modeling of a power compensated adiabatic reaction system for temperature control design and simulation analyses
Sign Up to like & getrecommendations! Published in 2017 at "Thermochimica Acta"
DOI: 10.1016/j.tca.2017.09.026
Abstract: Abstract Principle structure of a power compensation method for sample container in the accelerating rate calorimeter is introduced. Then a simplified model concerning the dynamic heat transfer between the reacting sample and the sample container… read more here.
Keywords: temperature control; reaction; simulation; adiabatic reaction ... See more keywords