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.

Abstract: Embodiments represent a composition of molecules, in a chemical feedstock as a probabilistic combination of (i) a subset of a plurality of structural attribute representations and (ii) a subset of a plurality of individual molecule representations. Then, representations of reaction paths and reaction kinetics are determined based on the plurality of structural attribute representations and the plurality of individual molecule representations. A simulation is automatically performed of a chemical process on the feedstock that results in a processed feedstock using (i) the subset of the plurality of structural attribute representations, (ii) the subset of the plurality of individual molecule representations, and (iii) the determined representations of the reaction paths and reaction kinetics.

Abstract: Described is a computer-implemented method for modeling an equilibrium separation in a chemical separator. The method can include representing a feedstock of the chemical separator as a collection of molecules, each molecule having a mole fraction. A cluster analysis is performed on the feedstock based on a property of the collection of molecules to generate thermodynamic lumps. A mapping identity table is generated that identifies each molecule of the collection of molecules in the feedstock. A simulation of a chemical separation of the thermodynamic lumps is performed. The mole fraction of molecules in a resultant first phase and the mole fraction of molecules in a resultant second phase is determined.

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.

Abstract: A computer-implemented method and system for modeling chemical reaction in a chemical reactor is disclosed. The method and system employ a molecule-based equation-oriented approach. Local-stored pre-estimated thermodynamic properties are generated based on a set of homologous series of compounds defined by the method and system. A set of reaction rate equations is automatically generated in equation-oriented format based on the defined set of homologous series of compounds, a system-defined set of permissible reactions, system-defined properties of the reactor compounds, and the locally-stored pre-estimated thermodynamic properties. The automatically generated set of reaction rate equations forms the model of chemical reactions in the chemical reactor.