Ionic Equilibrium: Solubility and pH Calculations

Book Description

A celebrated classic in the field updated and expanded to include the latest computerized calculation techniques

In 1964, James N. Butler published a book in which he presented some simple graphical methods of performing acid-base, solubility, and complex formation equilibrium calculations. Today, both the book and these methods have become standard for generations of students and professionals in fields ranging from environmental science to analytical chemistry. Named a "Citation Classic" by the Science Citation Index in 1990, the book, Ionic Equilibrium, continues to be one of the most widely used texts on the subject. So why tamper with near-perfection by attempting a revision of that classic? The reason is simpleâ the recent rapid development and wide availability of personal computers.

In the revised Ionic Equilibrium, Dr. Butler updates his 1964 work by abandoning the slide rule and graph paper for the PC spreadsheet. He also expands the original coverage with extensive material on basic principles and recent research.

The first part of Ionic Equilibrium is devoted to the fundamentals of acid-base, solubility, and complex formation equilibria. In the second part, the author discusses oxidation-reduction equilibria, develops the principles of carbon dioxide equilibria, presents case studies demonstrating the ways in which carbon dioxide equilibria are used in physiology and oceanography, and explores the possibility of a pH scale for brines. The concluding chapter, written by David R. Cogley, gives examples of general computer programs that are capable of performing equilibrium calculations on systems of many components.

Book Description

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.

Customer Reviews:

From molecules to solids and beyond.......2003-03-04

Theoretical chemists have long been concerned with the study of molecules, let them be organic, inorganic, organometallic or biological. Hence, they have developed and applied methods that are known as MO-LCAO (Molecular Orbital - Linear Combination of Atomic Orbitals) methods. The Hartree-Fock (HF) method represents the core of MO-LCAO methods; its (partial) parameterization yields the so called semiempirical methods (MNDO, AM1, PM3, etc.) while further addition of Slater determinants (to include correlation effects) yields the so called post-HF methods (CI, CC, MPn, etc.).

Theoretical physichists, on the other hand, have been busy to investigate solids (mainly metals and semiconductors) and their corresponding surfaces. They have employed methods that are based on density functional theory (DFT), pseudopotentials and plane waves (chemists now are applying DFT to molecules as well - see my recent review of the book of Koch and Holthausen "A Chemist's guide to Density Functional Theory").

It is now clear why it is so difficult finding a book which covers the whole spectra of quantum mechanical methodologies that are necessary to investigate the electronic structure of matter. Springborg's book represents a praiseworthy attempt to bridge the gap between the two (traditionally splitted) communities of theoretical chemists and physichists. He has done this by writing 32 chapters which have been grouped in four parts:

I. Preliminaries (operators, variational principle, perturbation theory, symmetry, etc.)
II. Basic methods (HF, semiempiricals, post-HF, DFT, Green functions, etc.)
III. Special properties (acidity & basicity, band structures, forces, vibrations, electronic excitations, etc.)
IV. Special systems (surfaces and interfaces, phase diagramns, clusters, polymers, interactions, solvation, etc.)

Book Description

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

Free Energy Calculations (Springer Series in Chemical Physics)

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A long-awaited reference

Free Energy Calculations (Springer Series in Chemical Physics)

Manufacturer: Springer
ProductGroup: Book
Binding: Hardcover

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ASIN: 3540384472
Release Date: 2007-01-08

Product Description

This volume sets out to present a coherent account of the concepts that underlay different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

Customer Reviews:

A long-awaited reference.......2007-06-18

Free energy calculations have been around for several decades, and are now a field of their own, with its massive literature and a thick jungle of algorithms and implementations. Experienced researchers have to invest a lot of time to keep up to date (not everyone does), and to newcomers, it can be very confusing. Young researchers still use introductory material from the famous books of Allen and Tildesley, and Frenkel and Smit. While very precious, those are now old (especially Allen and Tildesley) and cover many other subjects, so they give little detail about classic techniques and virtually nothing about more recent ones, such as nonequilibrium methods or Wang-Landau sampling.

This book brings together a handful of recognized experts from around the globe, who try to sum up the state of the art in free energy calculations in a concise, yet in-depth manner. Newcomers to the field will appreciate the first chapter, which gives an overview and an introduction to essential concepts. The following chapters present the main families of methods in a systematic way, from transition path sampling to simplified methods designed to treat large biological systems efficiently. Depending on each author's style, the chapters have different balances of raw theory and real-world applications. Even authors writing mostly about theory try to keep an eye on practical implications. Beyond the formally exact equations, many chapters put an emphasis on finite sampling errors and methods to minimize them: in real life, that often makes the difference between free energy calculations that work and those that don't.

Chemical Calculations: Mathematics for Chemistry, Second Edition

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Chemical Calculations: Mathematics for Chemistry, Second Edition
Paul Yates
Manufacturer: CRC
ProductGroup: Book
Binding: Paperback

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ASIN: 0849391644

Book Description

Many undergraduate students enter into chemistry courses from a wide range of backgrounds, often possessing various levels of experience with the mathematical concepts necessary for carrying out practical calculations in chemistry. Chemical Calculations: Mathematics for Chemistry, Second Edition provides a unified, student-friendly reference of mathematical concepts and techniques incorporated into the context of familiar chemical topics. Uniquely organized by chemical-rather than mathematical-topics, this book relates each mathematical technique to the chemical concepts where it applies. The new edition features additional, revised, and updated material in every chapter. It achieves greater clarity with newly improved organization of topics and cross-referencing where mathematical techniques occur more than once. The text also contains numerous worked examples along with end-of-chapter exercises and detailed solution-giving students the opportunity to apply previously introduced techniques to chemically related problems. An ideal course companion for chemistry courses throughout the length of a degree, the second edition of Chemical Calculations: Mathematics for Chemistry may also extend its utility as a concise and practical reference for professionals in a wide array of scientific disciplines involving chemistry.

Object-Oriented Magnetic Resonance : Classes and Objects, Calculations and Computations

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Customs problems
folks: the hype is true

Object-Oriented Magnetic Resonance : Classes and Objects, Calculations and Computations
Michael Mehring , and Volker Achim Weberruss
Manufacturer: Academic Press
ProductGroup: Book
Binding: Hardcover

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ASIN: 0127406204

Book Description

This book presents, for the first time, a unified treatment of the quantum mechanisms of magnetic resonance, including both nuclear magnetic resonance (NMR) and electron spin resonance (ESR). Magnetic resonance is perhaps the most advanced type of spectroscopy and it is applied in biology, chemistry, physics, material science, and medicine. If applied in conjunction with spectroscopy, the imaging version of magnetic resonance has no counterpart in any type of experimental technique.

The authors present explanations and applications from fundamental to advanced levels. Additionally, they pave the way to successfully simulating magnetic resonance phenomena numerically through an accompanying CD-ROM.

The authors present explanations and applications from fundamental to advanced levels

This groundbreaking volume is accompanied by a CD ROM which simulates magnetic resonance phenomena

Customer Reviews:

Customs problems.......2007-01-29

I was very disappointed to discover that I was forced to pay ca. 6 Euros in Customs charges on the spot when my book was delivered. I have been ordering books from the USA to Germany for 6 years now and this is the first time a company has completed the customs declaration in such as way that I have had to pay extra charges. I am very disappointed at this and was not expecting it at all.
The delivery time was 4-5 weeks, which considering what I paid finally is also too long.

folks: the hype is true.......2003-06-11

I will tell you this: for those people out there who love German people's names, Volker Achim Weberruß's name will not disappoint. And his book... ach, his book-- I will just say this: it lives up to his name.

That is what I will say.

Additionally, I will say that reading this book, you feel ravished by the technical command Volker Achim Weberruß has over his computational domain-- you feel like a young child, in the hands of a brutish master. You feel like a life raft cradled in a tempest-loving sea. You are at his mercy.

Weberruß is the Mayor of Science,, folks.

I will also say this: I was a little disappointed in the appendix, though. Not quite meaty enough, for my taste, and I found several notable ommissions ("hyponautical quadraticism" was mentioned on pages 133 and 411, though the topic was apparently not substantial enough to warrant an appendixical mention). But for that I fault the editor, not Volker Achim Weberruß.

Volker Achim Weberruß is the champion of the history of science of the universe.

Book Description

Physical Chemistry Calculations is a practical guide for students and instructors who want to learn how to use the most popular spreadsheet and computational software to solve problems in physical chemistry. The book provides students with a complementary approach to the chemistry and physics they are learning in the classroom. Physical Chemistry Calculations also gives a solid introduction to calculations with Excel, VB, VBA, MathCad and Mathematica.

Customer Reviews:

Practical Reference for Scientists.......2005-02-09

Physical Chemistry Calculations by Rodney Sime (Benjamin Cummings) Build the Skills to Solve Physical Chemistry Problems
No other book teaches you how to use the most popular spreadsheet and computational software to solve problems in Physical Chemistry. Physical Chemistry Calculations gives you a solid introduction to calculations that support the physical chemistry and physics taught in your course. Selections from quantum mechanics, spectroscopy, classical and statistical ther¬modynamics, and kinetics provide most of the book's examples.
Features that make learning easier-so you can make the grade
The physical chemistry is presented with carefully chosen illustrations so that you can quickly visualize the problem.
The introductions to Excel, Visual Basic, Visual Basic for Applications, Mathcad and Mathematica are basic enough for begin¬ners and increase gradually in complexity as you learn.
Physical chemistry and Excel are developed in parallel, with regular repetition of lessons from previous examples. Visual Basic is developed with constant emphasis on handling numbers and numerical calculations.
All of the physical chemistry examples used with Mathcad and Mathematica are previously used in Excel, so that the three platforms can be compared.

Excerpt: Who This Book Is For
This book is written for you, the scientists, engineers, and students who do numerical and graphical calculations. It is written for those of you who are open to exploring alternative approaches and widening your computer background. You should already know the basics of computer hardware and software, such as word processors, and a little about Microsoft Windows. You probably have already enjoyed using some kind of spreadsheet.
In any case, this book covers the fundamentals from the beginning. Little previous experience is expected for Part I on spreadsheets, and no previous knowledge is required for the remainder of the book. For example, you probably remember from your elementary chemistry courses that an s orbital looks like a circle, a p orbital resembles a dumbbell, and a d orbital is similar to a flower; in this book you will review the chemistry, physics, and mathematics underlying the particular geometries of these orbitals and learn to calculate their graphs.
How This Book Is Organized
Part I, Spreadsheets, consists of eight chapters that provide examples for doing numerical calculations and graphs with Microsoft Excel, by far the most widely used spreadsheet. These chapters cover thermodynamics, quantum mechanics, statistical thermodynamics, gases, kinetics, statistics, and three-dimensional plots. Part I includes nearly all the physics and physical chemistry used for the application examples in the remainder of the book. The final chapter in Part 1 provides a brief introduction to Lotus 1-2-3 and Quattro Pro.
Part II, Visual Basic, is a complete primer for the Microsoft Visual Basic (VB) language. Its purpose in this book is twofold; the first purpose is to provide a source book and index for the VB language used in Microsoft Visual Basic for Applications (VBA), the subject of Part III of this book. The second purpose is to provide a stand-alone introduction to the VB language, with an emphasis on numerical calculations, something ignored by most books on the VB language. Part II uses the physical chemistry presented in Part I but is otherwise completely independent of other parts of the book. It's not necessary to master VB to use VBA, but it sure is fun.
Part III, Visual Basic for Applications, is an introduction to VBA. Chapter 17 and Chapter 18 introduce VBA for Microsoft Word and VBA for Microsoft Excel, respectively. You might not realize it, but VBA is included in many Microsoft applications you may already use and still more in non-Microsoft applications that you may also be using. VBA is the language of macros, those underused utilities that can greatly multiply your application's power and versatility. With few exceptions, Part III uses the physical chemistry background presented in Part I. Part III also uses the VB developed in Part II as a source book and index.
Part IV, Mathcad and Mathematica, covers these applications in Chapters 19 and 20, respectively. Both chapters use the physical chemistry presented in Part I but are otherwise independent of other parts of the book. Mathcad and Mathematica are powerful applications not only for numerical calculating and graphing but also for symbolic calculations.

Models for Thermodynamic and Phase Equilibria Calculations (Chemical Industries)

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bibliographic data provided by EarthTomes:
Relavent thermodynamic models in a nutshell

Models for Thermodynamic and Phase Equilibria Calculations (Chemical Industries)

Manufacturer: Marcel Dekker
ProductGroup: Book
Binding: Hardcover

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bibliographic data provided by EarthTomes:.......2005-11-17

Title: Models for thermodynamic and phase equilibria calculations / edited by Stanley I. Sandler.
Publisher: New York : Dekker, c1994.
Edition Date: 1994
Language: English
Physical Details: x, 686 p. : ill. ; 24 cm.
Series: Chemical industries ; v. 52
Other Authors: Sandler, Stanley I., 1940-
Subjects: Thermodynamics--Industrial applications.
Phase rule and equilibrium--Industrial applications.

Relavent thermodynamic models in a nutshell.......2000-05-22

This book neatly summarises important thermodynamic models relavent to Gibbs energy, Phase behaviour and in particular Electrolyte and Polymer solutions on which there is litte literature available. The chapter on Group Contribution methods serves the need of even practising engineers, who often face problems in either retrieving or estimating physical properties.

Solubility and PH Calculations (Addison-Wesley Series in the Principles of Chemistry)

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Solubility and PH Calculations (Addison-Wesley Series in the Principles of Chemistry)
James N. Butler
Manufacturer: Addison-Wesley Educational Publishers Inc.,U.S.
ProductGroup: Book
Binding: Paperback

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