Numerical Chemistry PDF Download

This NEW 3rd edition builds on the popular success of prior editions to expand the breadth of Practical Numerical Methods with more VBA macros that boost Excel's power for modeling and analysis. Engineers & scientists will find enhanced coverage of computational tools applicable to a wider variety of problems in their own disciplines. Excel is the de facto computational tool used by practicing engineers & scientists. Use this book to become proficient with VBA programming & customize your workbooks with time saving enhancements & powerful numerical techniques. Topics include an introduction to modeling, Excel & VBA programming, root-finding for systems of linear & nonlinear equations, eigenproblems, derivative approximation, optimization, experimental uncertainty analysis, least-squares regression & model validation, interpolation, integration, ordinary & partial differential equations. A companion web site has digital files for downloading 200 illustrations, examples, & the refined PNM3Suite workbook with 100 VBA user-defined functions, macros, & user forms for advanced numerical techniques. End-of-chapter practice problems for self-study are also available at the site (www.d.umn.edu/~rdavis/PNM/PNMExcelVBA3). Example files & macros are ready to be modified by users for their own needs. The introduction includes a primer on chemical reaction engineering for problems involving mass & energy balances with reactions. The next two chapters cover frequently overlooked features of Excel & VBA to apply numerical methods in Excel, as well as document results. The remaining chapters present powerful numerical techniques using Excel & VBA. Introduction to Numerical Methods & Mathematical Modeling Introduction to Excel: Documentation, Graphing, Worksheet Functions, Validation & Formatting, What-if Analysis VBA: Editor, Functions & Sub Procedures, Data Types, Structured Programming, Arithmetic & Worksheet Functions, Flow Control, Arrays, Communication, Message & Input Boxes, User Forms, Reading/Writing Files, Debugging Linear Equations: Matrix Algebra, Gaussian Elimination & Crout Reduction with Pivoting, Thomas, Cholesky, Power, Jacobi, & Interpolation Method for Eigenvalues & Eigenvectors, Jacobi & Gauss-Seidel Iteration, Relaxation Taylor Series Analysis: Finite Difference Derivative Approximations, Richardson's Extrapolation Nonlinear Equations: Root Finding, Bisection, Regula Falsi, Newton & Secant Methods, Wegstein, Quasi-Newton, Aitkin & Steffensen, Homotopy, Goal Seek & Solver, Bairstow's Method for Polynomial Roots Optimization: Solver, Luus-Jaakola, Quadratic Interpolation, Golden Section, Powell, Constraints, Scaling Uncertainty Analysis: Law of Propagation, Monte Carlo Simulations with Latin Hypercube Sampling Least-squares Regression: Linear & Nonlinear, LINEST, Gauss-Newton, Levenberg-Marquardt, Model Validation & Assessment, Parameter & Model Uncertainty Analysis, Weighted Regression Interpolation: Linear, Newton Divided Difference & Lagrange Polynomials, Rational, Stineman, Cubic & Constrained Splines, Linear & Spline Bivariate Interpolation Integration: Graphical, Trapezoidal, Midpoint for Improper Integrals, Romberg, Adaptive Simpson & Gauss-Kronrod, Multiple Integrals by Simpson, Guass-Kronrod & Monte Carlo Initial-value Problems: Single Step Euler & Backward Euler, Implicit Trapezoidal for Stiffness, Variable Step Runge-Kutta Cash Karp, Dormand-Prince, Multi-step Adams-Bashforth-Moulton, Differential-Algebraic Systems Boundary-value Problems & Partial Differential Equations: Shooting, Finite Difference, Orthogonal Collocation, Quasilinearization, Method of Lines, Crank-Nicholson Review: Summary Tables of Excel & VBA Functions, User-defined Functions, Macros, User Forms