Modeling Chemical Systems Using Cellular Automata [Hardcover]

Lemont B. Kier (Author), Paul G. Seybold (Author), Chao-Kun Cheng (Author)

Book Description

Publication Date: November 28, 2005 | ISBN-10: 1402036574 | ISBN-13: 978-1402036576 | Edition: 2005

Molecular Modeling 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, and there is room for further original experimentation using the accompanying computer program (on CD Rom).

This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. It is not only a text, but includes a CD Rom which allows readily-assimilated, real-time experience with the methodology and practice of cellular automata simulations. 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

- An accompanying program (CD) for the study of these 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.

Editorial Reviews

Review

From the reviews: "...The patterns that CA's produce often resemble experimental results to a remarkable degree. [...] The method has advantages in speed, visualization, transparency, and predictability over more traditional methods of modeling and simulation where complicated and challenging equations may be required." (Undergraduate Projects in Application of Artificial Intellegence. III. Cellular Automata. Cartwright & Yiasoumis. Chemical Educator 2001, 6)

From the Back Cover

Molecular Modeling 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, and there is room for further original experimentation using the accompanying computer program (on CD Rom). This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. It is not only a text, but includes a CD Rom which allows readily-assimilated, real-time experience with the methodology and practice of cellular automata simulations. 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 - An accompanying program (CD) for the study of these 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.    

Product Details

• Hardcover: 175 pages
• Publisher: Springer; 2005 edition (November 28, 2005)
• Language: English
• ISBN-10: 1402036574
• ISBN-13: 978-1402036576
• Product Dimensions: 9.5 x 6.4 x 0.6 inches
• Shipping Weight: 1 pounds (View shipping rates and policies)
• Amazon Best Sellers Rank: #3,165,205 in Books (See Top 100 in Books)

More About the Author

Lemont Kier is an American chemist and leader in the field of Drug Design and Medicinal Chemistry.He is the recipient of the American Association of Pharmaceutical Scientists 2008 Research Achievement Award in Drug Development and Discovery.

He obtained his PhD in Medicinal Chemistry at the University of Minnesota in 1958. He is currently a Professor of Medicinal Chemistry and Nurse Anesthesia at the Virginia Commonwealth University in Richmond.Professor

Kier built one of the first models in which molecular orbital theory was applied successfully to drug design and development. In this model, he and his colleague developed what is now called the "Kier-Hall Index" to describe molecular connectivity. His particular expertise in the question "How do chemical modifications affect particular physical properties of drugs?" has been used by Prof. Kier and others to develop the theory of the interaction of general anesthetic gases with the body , and the theory of taste (and in particular, sweetness).

He owns a Rolls-Royce which has the number plate stating "QSAR". He uses the key to his car to explain a perfect analogy of ligand receptor binding.

Professor Kier is the author or co-author of eight books: Molecular Orbital Theory In Drug Research; Molecular Connectivity In Chemistry and Drug Research; Molecular Connectivity in Structure Activity Analysis; Molecular Structure Description: The Electrotopological State; Medicinal Chemistry and Physics for Nurse Anesthetists; Cellular Automata Modeling of Chemical Systems; and Science and Complexity for Life Science Students.