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This outstanding resource provides the detailed information necessary for the development of mathematical models and numerical techniques to solve specific drying problems in a wide variety of areas from foods and grains to wood and pharmaceuticals. ... Read more

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The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal.

Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book:

• Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2)
• Examines local and density fitted schemes for MP2 in crystalline systems
• Presents test calculations for a variety of systems with small and medium-sized unit cells

The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book:

• Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces
• Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods
• Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids
• Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids

Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.

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This book gives the complete theory of the irreducible representations of the crystallographic point groups and space groups. This is important in the quantum-mechanical study of a particle or quasi-particle in a molecule or crystalline solid because the eigenvalues and eigenfunctions of a system belong to the irreducible representations of the group of symmetry operations of that system. The theory is applied to give complete tables of these representations for all the 32 point groups and 230 space groups, including the double-valued representations. For the space groups, the group of the symmetry operations of the k vector and its irreducible representations are given for all the special points of symmetry, lines of symmetry and planes of symmetry in the Brillouin zone. Applications occur in the electronic band structure, phonon dispersion relations and selection rules for particle-quasiparticle interactions in solids. The theory is extended to the corepresentations of the Shubnikov (black and white) point groups and space groups. ... Read more

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Originally published in 1903.This volume from the Cornell University Library's print collections was scanned on an APT BookScan and converted to JPG 2000 format by Kirtas Technologies.All titles scanned cover to cover and pages may include marks notations and other marginalia present in the original volume. ... Read more

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This comprehensive, research level introduction to the theory of liquid metals presents the concepts needed to understand the properties of these metals starting with a survey of the basic experimental facts.The quantitative theory of liquid pair correlation functions, effective ion-ion interactions, thermodynamic properties and electronic and atomic transport is then developed.The book also explores inelastic neutron scattering from bulk liquid metals, critical behavior, magnetism, the present understanding of the liquid metal surface, binary liquid metals, shock wave studies, liquid hydrogen plasmas and the constitution of red star giants.This is an informative text for advanced postgraduate students and researchers in condensed matter physics, theoretical physics, physical chemistry and theoretical chemistry. ... Read more

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Even a cursory perusal of any analytical journal will demonstrate the increasing important of trace and ultra-trace analysis. And as instrumentation continues to develop, the definition of the term "trace element" will undoubtedly continue to change. Covering the composition and underlying properties of freshwater and marine systems, Analytical Measurements in Aquatic Environments provides the basis for understanding both. It discusses all aspects of analytical protocols from the handling of representative samples to the metrological evaluation of specific steps and whole procedures. The book covers:

• handling of representative samples
• sample preservation techniques
• extraction techniques
• speciation analytics
• solvent-free sample preparation for analysis
• application of biotests
• bioanalytical methods for monitoring
• green analytical chemistry-application of the concept of sustainability in analytical laboratories
• application of the Life Cycle Assessment approach
• quality control and quality assurance of analytical results
• enhanced techniques of sample preparation
• hyphenated analytical techniques

Ecotoxicological considerations and the effort to achieve an increasingly accurate description of the state of the environment challenge analytical chemists who need to determine increasingly lower concentrations of various analytes in samples that have complex and even non-homogenous matrices. The newly coined expression "analytics" emphasizes the interdisciplinary nature of available methods for obtaining information about material systems, with many methods that exceed the strict definition of analytical chemistry. Drawing on the disciplines of chemistry, physics, computer science, electronics, material science, and chemometrics, this book provides in depth information on the most important problems in analytics of samples from aquatic ecosystems.

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All the tools chemists need to analyze chemical data and produce more useful information

The statistical and mathematical methods of chemometrics present a wide array of modeling and processing tools for maximizing useful information from experimental data. These methods both reduce time spent in the laboratory and allow researchers to extract more information from data collected. However, understanding the advanced mathematical background of the latest of these approaches, as well as how to apply them, can still be a time-consuming endeavor for the working chemist.

Chemometrics: From Basics to Wavelet Transform provides a one-stop resource for comprehending the range of available chemometric methods, from basic principles to the theory and practice of wavelet transform. Covering the background of chemometrics, common signal processing techniques, and applications in analytical chemistry, this helpful guide also features:

• Simple language and illustrative examples
• Reviews of other methods in comparison to wavelet techniques
• References to print and online resources
• A companion FTP site with MATLAB® code and data sets

Throughout Chemometrics, the emphasis remains on giving practitioners a useful summary of the latest methods and their real-world applications. Right up to the most modern innovations of wavelet transform, Chemometrics combines timeliness with accessibility to offer chemists, biochemists, and advanced students a vital reference volume. ... Read more

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The polymer industry raises a large number of relevant mathematical problems with respect to the quality of manufactured polymer parts. These include in particular questions about: - the production of the polymeric material from a monomer (based on the Ziegler-Natta catalytic process) - the crystallization kinetic of the polymer melt - the coupling of the crystallization process with the fluid dynamics of the manufacturing process such as extrusion, injection moulding of film blowing, etc. This book provides the first unified presentation of the mathematical modelling of polymerization, crystallization and extrusion of polymer melts, by means of advanced methods, presented in an accessible way for applied scientists and engineers. The present volume is the result of a long-term cooperation between different research teams in Europe within the ECMI Special Interest Group on "Polymers". ... Read more

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This book spans a large range of topics, from basic arithmetic and algebra to calculus and Fourier transforms, and bridges the gap between high school and college. It emphasizes the origins and context for each result and is an ideal self-study guide for anyone beginning an undergraduate program in science. ... Read more

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Mathematical modelling is a powerful tool for solving optimisation problems in chemical engineering. In this work several models are proposed aimed at helping to make decisions about different aspects of the processes lifecycle, from the synthesis and design steps up to the operation and scheduling. Using an example of the Sugar Cane industry, several models are formulated and solved in order to assess the trade-offs involved in optimisation decisions. Thus, the power and versatility of mathematical modelling in the area of chemical processes optimisation is analysed and evaluated. ... Read more

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The theory of stochastic processes provides a huge arsenal of methods suitable for analyzing the influence of noise on a wide range of systems. Noise-induced, noise-supported or noise-enhanced effects sometimes offer an explanation for as yet open problems (information transmission in the nervous system and information processing in the brain, processes at the cell level, enzymatic reactions, etc.), or pave the way to novel technological applications. Noise can play a prominent role in structure formation in physics, chemistry and biology, e.g. current filaments in semiconductors, catalytic reactions on surfaces, complex dynamics of the heart, brain, or of ecosystems. The book reviews those aspects of applied stochastics addressing researchers as well as students. ... Read more

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Liquid chromatography has proved to be one of the most important tools for separations. Rapid development in biotechnology has increased the demand for chromatography in analytical, preparative and large scale applications. The understanding of the dynamics of chromatography is imperative for the scale-up. This book is a systematic treatment of the general rate models for various forms of liquid chromatography including adsorption, size exclusion, affinity, reversed phase, hydrophobic interaction, and radial flow chromatography. Thermodynamic and mass transfer effects in liquid chromatography are discussed. Applications of computer programs for the rate models are described and the procedures for the scale-up of preparative- and large-scale liquid chromatography using the general rate models are given. ... Read more

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Written by international experts from industry, research centers, and academia, Mathematical Modeling of Food Processing discusses the physical and mathematical analysis of transport phenomena associated with food processing. The models presented describe many of the important physical and biological transformations that occur in food during processing.

After introducing the fundamentals of heat, mass, and momentum transfer as well as computational fluid dynamics (CFD), the book focuses on specialized topics in food processing. It covers thermal, low temperature, non-thermal, and non-conventional thermal processing, along with the analysis of biological and enzyme reactors. The book also explores the use of artificial neural networks, exergy analysis, process control, and cleaning-in-place (CIP) systems in industry.

With the availability of high speed computers and advances in computational techniques, the application of mathematical modeling in food science and engineering is growing. This comprehensive volume provides up-to-date, wide-ranging material on the mathematical analysis of transport phenomena in food.

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This EMS volume contains a survey of the principles and advanced techniques of the spectral theory of linear differential and pseudodifferential operators in finite-dimensional spaces. Also including a special section of Sunada's recent solution of Kac's celebrated problem of whether or not "one can hear the shape of a drum".

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Even high-speed supercomputers cannot easily converttraditional two-dimensional databases from chemical topology into thethree-dimensional ones demanded by today's chemists, particularlythose working in drug design. This fascinating volume resolves thisproblem by positing mathematical and topological models which greatlyexpand the capabilities of chemical graph theory. The authors examineQSAR and molecular similarity studies, the relationship between thesequence of amino acids and the less familiar secondary and tertiaryprotein structures, and new topological methods. ... Read more

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This work provides an integrated treatment of multivariate approximation methods used in quantitative spectral analysis, focusing on the multicollinearity problem of spectral measurements. It shows how to assess the degree of multicollinearity in a set of spectra and introduces techniques that yield accurate approximations even in the presence of poor spectral orthogonality. ... Read more