Overview

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.

Full Product Details

Author:   Anton Antonov
Publisher:   Wiley-VCH Verlag GmbH
Imprint:   Wiley-VCH Verlag GmbH
Dimensions:   Width: 170.00cm , Height: 170.00cm , Length: 240.00cm
Weight:   0.666kg
ISBN:  

9783527327485

ISBN 10:   3527327487
Pages:   300
Publication Date:   07 January 2022
Audience:   College/higher education ,  Professional and scholarly ,  Undergraduate ,  Postgraduate, Research & Scholarly
Format:   Paperback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Functional Programming Chemical Formula Parser Chemical Equation Balancing Symbolic Derivation of Dimensionless Models From Chemical Formulas to Ordinary Differential Equations Simulations of Chemical Reactions with Solutions of Systems of Ordinary Differential Equations Simulations of Chemical Reactions with Markov's Chains Simulations of Systems of Reaction-Diffusion Equations (Air-Pollution Simulations) Grids for Molecule Surfaces, Reaction Surface Coloring Nearest Neighbors and Cluster Analysis Search Engine for Chemical Molecules Signal Processing for Chemo-Metric Signals Advanced Programming Concepts

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Author Information

Anton Antonov is a principal engineer in a television service provider company in Fort Lauderdale, USA where he develops machine learning, search, and optimization algorithms. Antonov obtained his PhD at the Technical University of Denmark. He developed a software (object-oriented) framework for large scale air-polution simulation for the Danish National Environmental Research Institute. After that he worked six years as a kernel developer at Wolfram Research, Inc. (the makers of Mathematica) where he designed and developed numerical algorithms.

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