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Mathematical Modeling and Numerical Methods in Chemical Physics and Mechanics

Mathematical Modeling and Numerical Methods in Chemical Physics and Mechanics
Author: Ali V. Aliev
Publisher: CRC Press
Total Pages: 564
Release: 2016-04-27
Genre: Mathematics
ISBN: 1771882905
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The use of mathematical modeling in engineering allows for a significant reduction of material costs associated with design, production, and operation of technical objects, but it is important for an engineer to use the available computational approaches in modeling correctly. Taking into account the level of modern computer technology, this new vo

Applied Numerical Methods for Chemical Engineers

Applied Numerical Methods for Chemical Engineers
Author: Navid Mostoufi
Publisher: Academic Press
Total Pages: 503
Release: 2022-05-22
Genre: Technology & Engineering
ISBN: 0128229349
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Applied Numerical Methods for Chemical Engineers emphasizes the derivation of a variety of numerical methods and their application to the solution of engineering problems, with special attention to problems in the chemical engineering field. These algorithms encompass linear and nonlinear algebraic equations, eigenvalue problems, finite difference methods, interpolation, differentiation and integration, ordinary differential equations, boundary value problems, partial differential equations, and linear and nonlinear regression analysis. MATLAB is adopted as the calculation environment throughout the book because of its ability to perform all the calculations in matrix form, its large library of built-in functions, its strong structural language, and its rich graphical visualization tools. Through this book, students and other users will learn about the basic features, advantages and disadvantages of various numerical methods, learn and practice many useful m-files developed for different numerical methods in addition to the MATLAB built-in solvers, develop and set up mathematical models for problems commonly encountered in chemical engineering, and solve chemical engineering related problems through examples and after-chapter problems with MATLAB by creating application m-files. Clearly and concisely develops a variety of numerical methods and applies them to the solution of chemical engineering problems. These algorithms encompass linear and nonlinear algebraic equations, eigenvalue problems, finite difference methods, interpolation, linear and nonlinear regression analysis, differentiation and integration, ordinary differential equations, boundary value problems, and partial differential equations Includes systematic development of the calculus of finite differences and its application to the integration of differential equations, and a detailed discussion of nonlinear regression analysis, with powerful programs for implementing multivariable nonlinear regression and statistical analysis of the results Makes extensive use of MATLAB and Excel, with most of the methods discussed implemented into general MATLAB functions. All the MATLAB-language scripts developed are listed in the text and included in the book’s companion website Includes numerous real-world examples and homework problems drawn from the field of chemical and biochemical engineering

Numerical Modeling of Coupled Phenomena in Science and Engineering

Numerical Modeling of Coupled Phenomena in Science and Engineering
Author: Mario César Suárez Arriaga
Publisher: CRC Press
Total Pages: 496
Release: 2008-12-01
Genre: Technology & Engineering
ISBN: 0203886224
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Mathematics is a universal language. Differential equations, mathematical modeling, numerical methods and computation form the underlying infrastructure of engineering and the sciences. In this context mathematical modeling is a very powerful tool for studying engineering problems, natural systems and human society. This interdisciplinary book cont

Mathematical Modeling and Simulation

Mathematical Modeling and Simulation
Author: Kai Velten
Publisher: John Wiley & Sons
Total Pages: 362
Release: 2009-06-01
Genre: Science
ISBN: 3527627618
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This concise and clear introduction to the topic requires only basic knowledge of calculus and linear algebra - all other concepts and ideas are developed in the course of the book. Lucidly written so as to appeal to undergraduates and practitioners alike, it enables readers to set up simple mathematical models on their own and to interpret their results and those of others critically. To achieve this, many examples have been chosen from various fields, such as biology, ecology, economics, medicine, agricultural, chemical, electrical, mechanical and process engineering, which are subsequently discussed in detail. Based on the author`s modeling and simulation experience in science and engineering and as a consultant, the book answers such basic questions as: What is a mathematical model? What types of models do exist? Which model is appropriate for a particular problem? What are simulation, parameter estimation, and validation? The book relies exclusively upon open-source software which is available to everybody free of charge. The entire book software - including 3D CFD and structural mechanics simulation software - can be used based on a free CAELinux-Live-DVD that is available in the Internet (works on most machines and operating systems).

Multiscale Modeling and Simulation in Science

Multiscale Modeling and Simulation in Science
Author: Björn Engquist
Publisher: Springer Science & Business Media
Total Pages: 332
Release: 2009-02-11
Genre: Computers
ISBN: 3540888578
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Most problems in science involve many scales in time and space. An example is turbulent ?ow where the important large scale quantities of lift and drag of a wing depend on the behavior of the small vortices in the boundarylayer. Another example is chemical reactions with concentrations of the species varying over seconds and hours while the time scale of the oscillations of the chemical bonds is of the order of femtoseconds. A third example from structural mechanics is the stress and strain in a solid beam which is well described by macroscopic equations but at the tip of a crack modeling details on a microscale are needed. A common dif?culty with the simulation of these problems and many others in physics, chemistry and biology is that an attempt to represent all scales will lead to an enormous computational problem with unacceptably long computation times and large memory requirements. On the other hand, if the discretization at a coarse level ignoresthe?nescale informationthenthesolutionwillnotbephysicallymeaningful. The in?uence of the ?ne scales must be incorporated into the model. This volume is the result of a Summer School on Multiscale Modeling and S- ulation in Science held at Boso ¤n, Lidingo ¤ outside Stockholm, Sweden, in June 2007. Sixty PhD students from applied mathematics, the sciences and engineering parti- pated in the summer school.

Applied Mathematics and Modeling for Chemical Engineers

Applied Mathematics and Modeling for Chemical Engineers
Author: Richard G. Rice
Publisher:
Total Pages: 728
Release: 1995
Genre: Mathematics
ISBN:
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Demonstrating the international experience of its contributors, this text is applicable to mathematical modelling, numerical methods or advanced maths courses in chemical engineering departments. It contains both classic and contemporary mathematical methods.

Mathematical Modeling and Simulation

Mathematical Modeling and Simulation
Author: Kai Velten
Publisher: John Wiley & Sons
Total Pages: 498
Release: 2024-10-07
Genre: Science
ISBN: 3527414142
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Learn to use modeling and simulation methods to attack real-world problems, from physics to engineering, from life sciences to process engineering Reviews of the first edition (2009): "Perfectly fits introductory modeling courses [...] and is an enjoyable reading in the first place. Highly recommended [...]" —Zentralblatt MATH, European Mathematical Society, 2009 "This book differs from almost all other available modeling books in that [the authors address] both mechanistic and statistical models as well as 'hybrid' models. [...] The modeling range is enormous." —SIAM Society of Industrial and Applied Mathematics, USA, 2011 This completely revised and substantially extended second edition answers the most important questions in the field of modeling: What is a mathematical model? What types of models do exist? Which model is appropriate for a particular problem? What are simulation, parameter estimation, and validation? What kind of mathematical problems appear and how can these be efficiently solved using professional free of charge open source software? The book addresses undergraduates and practitioners alike. Although only basic knowledge of calculus and linear algebra is required, the most important mathematical structures are discussed in sufficient detail, ranging from statistical models to partial differential equations and accompanied by examples from biology, ecology, economics, medicine, agricultural, chemical, electrical, mechanical, and process engineering. About 200 pages of additional material include a unique chapter on virtualization, Crash Courses on the data analysis and programming languages R and Python and on the computer algebra language Maxima, many new methods and examples scattered throughout the book and an update of all software-related procedures and a comprehensive book software providing templates for typical modeling tasks in thousands of code lines. The book software includes GmLinux, an operating system specifically designed for this book providing preconfigured and ready-to-use installations of OpenFOAM, Salome, FreeCAD/CfdOF workbench, ParaView, R, Maxima/wxMaxima, Python, Rstudio, Quarto/Markdown and other free of charge open source software used in the book.

Stochastic Numerical Methods

Stochastic Numerical Methods
Author: Raúl Toral
Publisher: John Wiley & Sons
Total Pages: 518
Release: 2014-06-26
Genre: Science
ISBN: 3527683127
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Stochastic Numerical Methods introduces at Master level the numerical methods that use probability or stochastic concepts to analyze random processes. The book aims at being rather general and is addressed at students of natural sciences (Physics, Chemistry, Mathematics, Biology, etc.) and Engineering, but also social sciences (Economy, Sociology, etc.) where some of the techniques have been used recently to numerically simulate different agent-based models. Examples included in the book range from phase-transitions and critical phenomena, including details of data analysis (extraction of critical exponents, finite-size effects, etc.), to population dynamics, interfacial growth, chemical reactions, etc. Program listings are integrated in the discussion of numerical algorithms to facilitate their understanding. From the contents: Review of Probability Concepts Monte Carlo Integration Generation of Uniform and Non-uniform Random Numbers: Non-correlated Values Dynamical Methods Applications to Statistical Mechanics Introduction to Stochastic Processes Numerical Simulation of Ordinary and Partial Stochastic Differential Equations Introduction to Master Equations Numerical Simulations of Master Equations Hybrid Monte Carlo Generation of n-Dimensional Correlated Gaussian Variables Collective Algorithms for Spin Systems Histogram Extrapolation Multicanonical Simulations

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry
Author: M. Defranceschi
Publisher: Springer Science & Business Media
Total Pages: 247
Release: 2012-12-06
Genre: Science
ISBN: 3642572375
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On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Applied Mathematical Models and Experimental Approaches in Chemical Science

Applied Mathematical Models and Experimental Approaches in Chemical Science
Author: Vladimir Ivanovitch Kodolov
Publisher: CRC Press
Total Pages: 428
Release: 2016-11-03
Genre: Mathematics
ISBN: 1771883839
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This new book focuses on nanomaterial development as well as investigations of combustion and explosion processes. It presents valuable information on the modeling of processes and on quantum chemical calculations and leading-edge research from around the world in this dynamic field, focusing on concepts above formal experimental techniques and theoretical methods of chemical physics for micro- and nanotechnologies. Also presented are non-linear kinetic appearances and their possible applications.