Elements of Chemical Reaction Engineering, 6th Edition

H. Use of Computational Chemistry Software Packages

H.1 Computational Chemical Reaction Engineering

As a prologue to the future, our profession is evolving to one of molecular chemical engineering. For chemical reaction engineers, computational chemistry and molecular modeling could well be our future.

Thermodynamic properties of molecular species that are used in reactor design problems can be readily estimated from thermodynamic data tabulated in standard reference sources such as Perry’s Handbook or the JANAF Tables. Thermochemical properties of molecular species not tabulated can usually be estimated using group contribution methods. Estimation of activation energies is, however, much more difficult owing to the lack of reliable information ...