Multiscale Modeling for Process Safety Applications

3.6. Heat of Reaction/Heat of Formation

Heat of reaction is an important parameter in estimating reactive hazards. If the end product composition is known then heat of reaction can be determined by the difference between chemical energy of products and reactants. Put differently:

$\Delta H_{rxn}=\Delta H_f\left(\text{products}\right)-\Delta H_f\left(\text{reactants}\right)$

Typically heat of reaction in a weight basis is more commonly used as opposed to mole basis for reactivity assessment (Medica, 1995).

Present approaches involve estimating heat of reaction using calorimetric techniques (Hsu et al., 2012; Preston et al.). However, assessing reactivity through ...