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Modeling Chemical Systems using Cellular Automata provides a
practical introduction to an exciting modeling paradigm for complex
systems. The book first discusses the nature of scientific inquiry
using models and simulations, and then describes the nature of
cellular automata models. It then gives detailed descriptions, with
examples and exercises, of how cellular automata models can be used
in the study of a wide variety chemical, physical, and biochemical
phenomena. Topics covered include models of water itself, solution
phenomena, solution interactions with stationary systems, first-
and second-order kinetic phenomena, enzyme kinetics, vapor-liquid
equilibrium, and atomic and molecular excited-state kinetics. The
student experiences these systems through hands-on examples and
guided studies. This book is the first of its kind: a textbook and
a laboratory manual about cellular automata modeling of common
systems in chemistry. The book is designed to be used as a text in
undergraduate courses dealing with complex systems and/or as a
computational supplement to laboratory courses taught at the
undergraduate level. The book includes: - Compact descriptions of a
large variety of physical and chemical phenomena - Illustrative
examples of simulations, with exercises for further study - An
instructor's manual for use of the program The book will be of
great value in undergraduate courses in chemistry, physics,
biology, applied mathematics, and bioinformatics, and as a
supplement for laboratory courses in introductory chemistry,
organic chemistry, physical chemistry, medicinal chemistry,
chemical engineering and other courses dealing with statistical and
dynamic systems. It allows the exploration of a wide range of
dynamic phenomena, many of which are not normally accessible within
conventional laboratory settings due to limitations of time, cost,
and experimental equipment. The book is both a textbook on applied
Cellular Automata and a lab manual for chemistry (physics,
engineering) courses with lab activity. It would supplement other
lab work and be an additonal book the students would use in the
course. The authors have assessed the emerging need for this kind
of activity in science labs because of the cost of the practical
activitites and the frequent failure of some exercises leading to
lost didactic value of some experiments. This book is pioneering an
alternative that will grow in use. There are no course directors
who would use Cellular Automata exclusively. The authors see an
emerging interest in this kind of work in courses that contain lab
exercises. One such course is the graduate course that Lemont Kier
gives in Life Sciences about complexity. He uses many examples and
studies from Cellular Automata in the latter part of this course.
The pKa of a compound describes its acidity or basicity and,
therefore, is one of its most important properties. Its value
determines what form of the compound-positive ion, negative ion, or
neutral species-will be present under different circumstances. This
is crucial to the action and detection of the compound as a drug,
pollutant, or other active chemical agent. In many cases it is
desirable to predict pKa values prior to synthesizing a compound,
and enough is now known about the salient features that influence a
molecule's acidity to make these predictions. Computational
Approaches for the Prediction of pKa Values describes the insights
that have been gained on the intrinsic and extrinsic features that
influence a molecule's acidity and discusses the computational
methods developed to estimate acidity from a compound's molecular
structure. The authors examine the strengths and weaknesses of the
theoretical techniques and show how they have been used to obtain
information about the acidities of different classes of chemical
compounds. The book presents theoretical methods for both general
and more specific applications, covering methods for various acids
in aqueous solutions-including oxyacids and related compounds,
nitrogen acids, inorganic acids, and excited-state acids-as well as
acids in nonaqueous solvents. It also considers temperature
effects, isotope effects, and other important factors that
influence pKa. This book provides a resource for predicting pKa
values and understanding the bases for these determinations, which
can be helpful in designing better chemicals for future uses.
Modeling Chemical Systems using Cellular Automata provides a
practical introduction to an exciting modeling paradigm for complex
systems. The book first discusses the nature of scientific inquiry
using models and simulations, and then describes the nature of
cellular automata models. It then gives detailed descriptions, with
examples and exercises, of how cellular automata models can be used
in the study of a wide variety chemical, physical, and biochemical
phenomena. Topics covered include models of water itself, solution
phenomena, solution interactions with stationary systems, first-
and second-order kinetic phenomena, enzyme kinetics, vapor-liquid
equilibrium, and atomic and molecular excited-state kinetics. The
student experiences these systems through hands-on examples and
guided studies. This book is the first of its kind: a textbook and
a laboratory manual about cellular automata modeling of common
systems in chemistry. The book is designed to be used as a text in
undergraduate courses dealing with complex systems and/or as a
computational supplement to laboratory courses taught at the
undergraduate level. The book includes: - Compact descriptions of a
large variety of physical and chemical phenomena - Illustrative
examples of simulations, with exercises for further study - An
instructor's manual for use of the program The book will be of
great value in undergraduate courses in chemistry, physics,
biology, applied mathematics, and bioinformatics, and as a
supplement for laboratory courses in introductory chemistry,
organic chemistry, physical chemistry, medicinal chemistry,
chemical engineering and other courses dealing with statistical and
dynamic systems. It allows the exploration of a wide range of
dynamic phenomena, many of which are not normally accessible within
conventional laboratory settings due to limitations of time, cost,
and experimental equipment. The book is both a textbook on applied
Cellular Automata and a lab manual for chemistry (physics,
engineering) courses with lab activity. It would supplement other
lab work and be an additonal book the students would use in the
course. The authors have assessed the emerging need for this kind
of activity in science labs because of the cost of the practical
activitites and the frequent failure of some exercises leading to
lost didactic value of some experiments. This book is pioneering an
alternative that will grow in use. There are no course directors
who would use Cellular Automata exclusively. The authors see an
emerging interest in this kind of work in courses that contain lab
exercises. One such course is the graduate course that Lemont Kier
gives in Life Sciences about complexity. He uses many examples and
studies from Cellular Automata in the latter part of this course.
The pKa of a compound describes its acidity or basicity and,
therefore, is one of its most important properties. Its value
determines what form of the compound-positive ion, negative ion, or
neutral species-will be present under different circumstances. This
is crucial to the action and detection of the compound as a drug,
pollutant, or other active chemical agent. In many cases it is
desirable to predict pKa values prior to synthesizing a compound,
and enough is now known about the salient features that influence a
molecule's acidity to make these predictions. Computational
Approaches for the Prediction of pKa Values describes the insights
that have been gained on the intrinsic and extrinsic features that
influence a molecule's acidity and discusses the computational
methods developed to estimate acidity from a compound's molecular
structure. The authors examine the strengths and weaknesses of the
theoretical techniques and show how they have been used to obtain
information about the acidities of different classes of chemical
compounds. The book presents theoretical methods for both general
and more specific applications, covering methods for various acids
in aqueous solutions-including oxyacids and related compounds,
nitrogen acids, inorganic acids, and excited-state acids-as well as
acids in nonaqueous solvents. It also considers temperature
effects, isotope effects, and other important factors that
influence pKa. This book provides a resource for predicting pKa
values and understanding the bases for these determinations, which
can be helpful in designing better chemicals for future uses.
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