Modeling Of Chemical Reactions

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book

This reference conveys a basic understanding of chemical reactor design methodologies that incorporate both control and hazard analysis. It demonstrates how to select the best reactor for any particular chemical reaction, and how to estimate its size to determine the best operating conditions.

For rather a long time numerical results in chemical kinetics could only be obtained for very simple chemical reactions, most of which were of minor practi ca 1 importance. The avail abil ity of fast computers has provi ded new opportunities for developments in chemical kinetics. Chemical systems of practical interest are usually very complicated. They consi st of a great number of different el ementary chemi cal reacti ons, mostly with rate constants differi ng by many orders of magni tude, frequently with surface reacti on steps and often wi th transport processes. The deri vati on of a 'true' chemical mechani sm can be extremely cumbersome. Mostly this work is done by setting up 'reaction models' which are im proved step by step in comparison with precise experimental data. At this early stage mathematics is involved, which may al ready be rather complicated. Mathematical methods such as pertubation theory, graph theory, sensitivity analysis or numerical integration are necessary for the derivation and application of optimal chemical reaction models. Most theoretical work aimed at improving the mathematical methods was done on chemical reactions which mostly were of little practical im portance. Chemi cal engi neers, who evi dently k now well how important the chemical model s and their dynamics are for reactor desi gn, have al so to be convinced not only on the theoretical work but also on its practical applic abil ity.

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book

This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.

Practical introduction for advanced undergraduate or beginning graduate students of applied mathematics, developed at the University of Oxford.

This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.