Aspen Technology, Inc.
Hybrid Attribute Reaction Model (ARM) in Molecule-Based EO Reactor (MB EORXR)

Abstract:

An embodiment represents composition of molecules in a feedstock as a combination of individual molecule representations and molecular attribute representations. A representation of chemistry of a chemical reaction of the feedstock in a chemical reactor is then formulated based on the representations. Then, a simulation of the chemical reaction of the feedstock in the reactor is performed using the representations to determine composition of products of the reaction. A first subset of the products are represented as individual molecule represented products, and a second subset of the products are represented as attribute represented products. In turn, the attribute represented products of the second subset are sampled to determine individual molecule representations of the attribute represented products. As a consequence of the sampling, individual molecule representations of the first and second subsets of the products of the chemical reaction of the feedstock in the chemical reactor result.