In the past two decades, new modeling efforts have gradually incorporated more molecular and structural detail in response to environmental and technical interests. Molecular Modeling in Heavy Hydrocarbon Conversions introduces a systematic molecule-based modeling approach with a system of chemical engineering software tools that can automate the entire model building, solution, and optimization process. Part I shows how chemical engineering principles provide a rigorous framework for the building, solution, and optimization of detailed kinetic models for delivery to process chemists and engineers. Part II presents illustrative examples that apply this approach to the development of kinetic models for complex process chemistries, such as heavy naphtha reforming and gas oil hydroprocessing. Molecular Modeling in Heavy Hydrocarbon Conversions develops the key tools and best possible approaches that process chemists and engineers can use to focus on the process chemistry and reaction kinetics for performing work that is repetitive or prone to human-error accurately and quickly.... analytical properties, 27, 30 construction algorithms, 28 PDF parameters, 28, 29 quadrature molecules, 29, 30 Linear free energy relationships (LFERs), ... 98 optimization algorithm, 96-97 parameter optimization and property estimation, 96 -100 parameter optimization framework, 92. 96 platform and porting, 100-102 property estimation of mixtures. ... 206 ring closure, 206 ring opening, 206 termination.
|Title||:||Molecular Modeling in Heavy Hydrocarbon Conversions|
|Author||:||Michael T. Klein, Gang Hou, Ralph Bertolacini, Linda J. Broadbelt, Ankush Kumar|
|Publisher||:||CRC Press - 2005-09-28|