Book description
Providing an overview of the latest computational approaches to
estimate rate constants for thermal reactions, this book addresses the
theories behind various first-principle and approximation methods that
have emerged in the last twenty years with validation examples. It
presents in-depth applications of those theories to a wide range of
basic and applied research areas. When doing modeling and simulation of
chemical reactions (as in many other cases), one often has to compromise
between higher-accuracy/higher-precision approaches (which are usually
time-consuming) and approximate/lower-precision approaches (which often
has the advantage of speed in providing results). This book covers both
approaches. It is augmented by a wide-range of applications of the above
methods to fuel combustion, unimolecular and bimolecular reactions,
isomerization, polymerization, and to emission control of nitrogen
oxides. An excellent resource for academics and industry members in
physical chemistry, chemical engineering, and related fields.
Herbert DaCosta
is currently a principal consultant at Chem-Innovations LLC and an
adjunct professor of chemistry at Illinois Central College. His research
interests include environmental catalysis and clean energy, nanomaterial
design and synthesis, computational chemistry, and kinetics.
Maohong Fan is Associate Professor at the University of Wyoming
and an adjunct associate professor at the Georgia Institute of
Technology. His research interests include nanomaterial synthesis and
application, green processes for chemical production, and new
approaches to clean energy generation.
