A model for simulating autoclave-reactor pressure histories

Small heated-batch reactors, frequently referred to as autoclave reactors, are often used in developing information for a proposed new chemical/physical processing step. These systems often entail considerable pressure buildup during the course of operation. This report describes a model formulated to simulate well mixed autoclave reactors. The model solves a system of differential and algebraic equations which describe vapor/liquid equilibrium and chemical reactions in the reactor during a heating and cooling cycle. The model allows any number of chemical species to be defined. Phase equilibrium considerations are limited to systems with one liquid and one vapor phase, although some provisions for dealing with a second pure water liquid phase are considered. Equilibrium constraints are formulated using fugacity and activity coefficients. A new version of the general purpose differential-algebraic system solver DASSL, called DASPK, has been used to solve the system of equations. This solver has been found to work well in test problems. Selected results from a number of example problems are described. The example systems are water/nitrogen; crude oil/water; hexane/toluene; hexane/heptadecane; water/carbon dioxide; and a biomass system.