Mathematica for Chemists and Chemical Engineers

An essential tool made transparent: this book explains the theory behind current numerical methods and shows how to use them in a step-by-step fashion. It unites applications of numerical mathematics and computing to the practice of chemistry and chemical engineering, spanning the entire field from kinetics to chemical molecule searches to modeling. The material presented here is based on several tried-and-tested courses for scientists and engineers, as well as industry examples. All programming constructs and algorithms are explained using block-schemes, making them easier to comprehend for people who are accustomed to follow charts of reaction flows and technological processes. As a result, certain powerful mathematical and algorithmic concepts are introduced that result in important and interesting tools for chemical research, investigation, and engineering. The author is a co-inventor of Mathematica and this book represents a very successful method to explain Mathematica and functional programming to chemists and chemical engineers. It thus provides a solid background and direction in using Mathematica in chemical computational tasks that arise in mathematical chemistry, computational chemistry, cheminformatics, combinatorial chemistry, and chemometrics. Readers will gain a working knowledge of Mathematica programming as well as a detailed understanding of the key elements required to create the fastest, shortest and most cost-effective processes to solve problems in chemical engineering and chemistry. With interactive Mathematica code and examples provided on a CD-ROM, plus problems and worked solutions in each chapter, this is an invaluable resource for students in chemistry and in chemical engineering, chemical and engineers, environmental chemists, and chemists in industry.