Molecular Modeling in Heavy Hydrocarbon Conversions: 1st Edition (Hardback) book cover

Molecular Modeling in Heavy Hydrocarbon Conversions

1st Edition

By Michael T. Klein, Gang Hou, Ralph Bertolacini, Linda J. Broadbelt, Ankush Kumar

CRC Press

264 pages | 61 B/W Illus.

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pub: 2005-09-28
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Description

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.

Table of Contents

Introduction

Motivation

Background

Modeling Approaches

Molecule-based Kinetic Modeling Strategy

The Premise

PART I METHODS

Molecular Structure and Composition Modeling of Complex Feedstocks

Introduction

Analytical Characterization of Complex Feedstocks

Molecular Structure Modeling: A Stochastic Approach

A Case Study: Light Gas Oil

Discussions And Summary

Automated Reaction Network Construction of Complex Process Chemistries

Introduction

Reaction Network Building and Control Techniques

Properties of Reaction Networks

Summary and Conclusions

Organizing Kinetic Model Parameters

Introduction

Rate Laws For Complex Reaction Networks

Overview of Linear Free Energy Relationships

Representative Results and Summary of Lfers for Catalytic Hydrocracking

Summary and Conclusions

Matching the Equation Solver to the Kinetic Model Type

Introduction

Mathematical Background

Experiments

Results and Discussion.

Summary and Conclusions

Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology

Introduction

Integration of Detailed Kinetic Modeling Tools

KMT Development and Model Delivery

Summary

PART II APPLICATIONS

Molecule-Based Kinetic Modeling of Naphtha Reforming

Introduction

Modeling Approach

Model Development

Automated Model Building

The Model For C14 Naphtha Reforming

Model Validation

Summary and Conclusions

Mechanistic Kinetic Modeling of Heavy Paraffin Hydrocracking

Introduction

Mechanistic Modeling Approach

Model Development.

Model Results and Validation

Extension to C80 Model

Summary and Conclusions

Molecule-Based Kinetic Modeling of Naphtha Hydrotreating

Introduction

Modeling Approach

Model Development

Results and Discussion

Summary and Conclusions

Automated Kinetic Modeling of Gas Oil Hydroprocessing

Introduction

Modeling Approach

Model Development

Results and Discussion

Summary and Conclusions

Molecular Modeling of Fluid Catalytic Cracking

Introduction

Model Pruning Strategies For Mechanistic Modeling

Kinetics

Model Diagnostics and Results

Mechanistic Model Learning as a Basis for Pathways Level Modeling

Pathways Modeling

Summary and Conclusions

Automated Kinetic Modeling of Naphtha Pyrolysis

Introduction

Current Approach to Model Building

Pyrolysis Model Development

Reaction Network Diagnostics

Parameter Estimation

Summary And Conclusions

Summary and Conclusions

About the Series

Chemical Industries

Learn more…

Subject Categories

BISAC Subject Codes/Headings:
SCI013000
SCIENCE / Chemistry / General
SCI013060
SCIENCE / Chemistry / Industrial & Technical