Chemical structural and compositional yields model for predicting hydrocarbon thermolysis products
作者： Martin L. Gorbaty , Michael Siskin , Simon R. Kelemen , David J. Curry , Howard Freund
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摘要: A method of predicting the composition hydrocarbon products a complex carbonaceous material when exposed to specific time and temperature conditions is disclosed. In one embodiment, characterized obtain elemental, chemical structural parameters. representative structure constructed based on characterization information. The then stochastically expanded molecular ensemble model that includes heteroatoms. coupled compositional yield determined using kinetic modeling. Methods are provided constructing material, coupling structures thermal mechanism, updating an during modeling reflect reaction eliminating molecules from system.
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