Of Computers, Chemistry, Chemical Engineering, and Reactivity

Abstract

With the availability of powerful computers and continued reduction in computing cost, it is routinely possible to calculate the physico-chemical properties of chemicals. This paper is an overview of state-of- the-art calculation models available for data prediction with implications for chemical process safety and especially chemical reactivity. Hydroxylamine is a highly reactive and poorly characterized compound with important industrial applications. Practical methods for estimation of thermodynamic properties, phase behavior, and solvation energetics are exemplified through calculations on hydroxylamine. Finally, a reaction pathway for hydroxylamine decomposition is proposed, together with a transition state. The techniques discussed in the paper can be extended to other compounds.