This book offers a comprehensive overview of thermodynamics. It is divided into four parts, the first of which equips readers with a deeper understanding of the fundamental principles of thermodynamics of equilibrium states and of their evolution. The second part applies these principles to a series of generalized situations, presenting applications that are of interest both in their own right and in terms of demonstrating how thermodynamics, as a theory of principle, relates to different fields. In turn, the third part focuses on non-equilibrium configurations and the dynamics of natural processes. It discusses both discontinuous and continuous systems, highlighting the interference among non-equilibrium processes, and the nature of stationary states and of fluctuations in isolated systems. Lastly, part four introduces the relation between physics and information theory, which constitutes a new frontier in fundamental research. The book includes step-by-step exercises, with solutions, to help readers to gain a fuller understanding of the subjects, and also features a series of appendices providing useful mathematical formulae. Reflecting the content of modern university courses on thermodynamics, it is a valuable resource for students and young scientists in the fields of physics, chemistry, and engineering.

This book presents the fundamentals and the state of the art of the photophysics of molecular oxygen. The author examines optical transitions between the lowest-lying electronic states in molecular oxygen and how these transitions respond to perturbation, either from an organic molecule or from the plasmon field of a metal nanoparticle. We live on a planet filled with light and oxygen. The interaction between these two components forms the basis of excited state chemistry spanning the fields of synthetic organic chemistry, materials chemistry, molecular biology, and photodynamic treatment of cancer. Still, the fundamental ways in which oxygen is affected by light is an active subject of research and is continually being developed and rationalized. In this book, readers will learn that singlet oxygen, the excited state of oxygen that exhibits unique chemical reactivity, can be selectively made via direct optical excitation of oxygen in a sensitizer-free system. Readers will also discover that this approach can perturb living cells differently depending on the singlet oxygen "dose".

This thesis uses a systems-level approach to study the cellular metabolism, unveiling new mechanisms and responses that were impossible to reach with traditional reductionists procedures. The results reported here have a potential application in areas like metabolic engineering and disease treatment. They could also be used in determining the accuracy of the gene essentiality of new genome-scale reconstructions. Different methods and techniques, within the contexts of Systems Biology and the field known as Complex Networks Analysis have been applied in this work to show different features of the robustness of metabolic networks. The specific issues addressed here range from pure topological aspec ts of the networks themselves to the balance of biochemical fluxes.

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER
* HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS,
* HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND
* HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.
* A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY.
* ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES
"Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

This thesis investigates the combustion chemistry of cyclohexane, methylcyclohexane, and ethylcyclohexane on the basis of state-of-the-art synchrotron radiation photoionization mass spectrometry experiments, quantum chemistry calculations, and extensive kinetic modeling. It explores the initial decomposition mechanism and distribution of the intermediates, proposes a novel formation mechanism of aromatics, and develops a detailed kinetic model to predict the three cycloalkanes' combustion properties under a wide range of conditions. Accordingly, the thesis provides an essential basis for studying much more complex cycloalkanes in transport fuels and has applications in engine and fuel design, as well as emission control.

Advances in Biomembranes and Lipid Self-Assembly, Volume 27, formerly titled Advances in Planar Lipid Bilayers and Liposomes, provides a global platform for a broad community of experimental and theoretical researchers studying cell membranes, lipid model membranes, and lipid self-assemblies from the micro- to the nanoscale. The assortment of chapters in this volume represents both original research and comprehensive reviews written by world leading experts and young researchers, with topics of note in this release including TiO2 Nanomaterials as Electrochemical Biosensors for Cancer, the Reconstitution of Ion Channels in Planar Lipid Bilayers: New Approaches, and Shear-Induced Lamellar/Onion Transition in Surfactant Systems.

This book shows how the fundamentals of electron paramagnetic resonance (EPR) spectroscopy are practically implemented and illustrates the diversity of current applications. The technique is used at various levels, and applications are presented in order of increasing difficulty, with reference to theoretically obtained results. This book features a diverse array of application examples, from fields such as ionizing radiation dosimetry, neurodegenerative diseases, structural transitions in proteins, and the origins of terrestrial life. The final chapter of this book highlights the principles and applications of the technique of ferromagnetic resonance spectroscopy, followed by a brief introduction to advanced EPR techniques such as electron spin echo envelope modulation (ESEEM), hyperfine sub-level correlation (HYSCORE), pulsed electron-electron double resonance (PELDOR), and continuous wave electron nuclear double resonance (ENDOR) experiments.

Spin Resonance Spectroscopy: Principles and Applications presents the principles, recent advancements and applications of nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) in a single multi-disciplinary reference. Spin resonance spectroscopic techniques through NMR and EPR are widely used by chemists, physicists, biologists and medicinal chemists. This book addresses the need for new spin resonance spectroscopy content while also presenting the principles, recent advancements and applications of NMR and EPR simultaneously. Ideal for researchers and students alike, the book provides a single source of NMR and EPR applications using a dynamic, holistic and multi-disciplinary approach.

This edited volume focuses on the host-guest chemistry of organic molecules and inorganic systems during synthesis (structure-direction). Organic molecules have been used for many years in the synthesis of zeolitic nanoporous frameworks. The addition of these organic molecules to the zeolite synthesis mixtures provokes a particular ordering of the inorganic units around them that directs the crystallization pathway towards a particular framework type; hence they are called structure-directing agents. Their use has allowed the discovery of an extremely large number of new zeolite frameworks and compositions. This volume covers the main aspects of the use of organic molecules as structure-directing agents for the synthesis of zeolites, including first an introduction of the main concepts, then two chapters covering state-of-the-art techniques currently used to understand the structure-directing phenomenon (location of molecules by XRD and molecular modeling techniques). The most recent trends in the types of organic molecules used as structure-directing agents are also presented, including the use of metal-complexes, the use of non-ammonium-based molecules (mainly phosphorus-based compounds) and the role of supramolecular chemistry in designing new large organic structure-directing agents produced by self-aggregation. In addition the volume explores the latest research attempting to transfer the asymmetric nature of organic chiral molecules used as structure-directing agents to the zeolite lattice to produce chiral enantioselective frameworks, one of the biggest challenges today in materials chemistry. This volume has interdisciplinary appeal and will engage scholars from the zeolite community with a general interest in microporous materials, which involves not only zeolite scientists, but also researchers working on metal-organic framework materials. The concepts covered will also be of interest for researchers working on the application of materials after encapsulation of molecules of interest in post-synthetic treatments. Further the work explores the main aspects of host-guest chemistry in hybrid organo-inorganic templated materials, which covers all types of materials where organic molecules are used as templates and are confined within framework-structured inorganic materials (intercalation compounds). Therefore the volume is also relevant to the wider materials chemistry community.

This book offers a didactic and a self-contained treatment of the physics of liquid and flowing matter with a statistical mechanics approach. Experimental and theoretical methods that were developed to study fluids are now frequently applied to a number of more complex systems generically referred to as soft matter. As for simple liquids, also for complex fluids it is important to understand how their macroscopic behavior is determined by the interactions between the component units. Moreover, in recent years new and relevant insights have emerged from the study of anomalous phases and metastable states of matter. In addition to the traditional topics concerning fluids in normal conditions, the authors of this book discuss recent developments in the field of disordered systems in condensed and soft matter. In particular they emphasize computer simulation techniques that are used in the study of soft matter and the theories and study of slow glassy dynamics. For these reasons the book includes a specific chapter about metastability, supercooled liquids and glass transition. The book is written for graduate students and active researchers in the field.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

As the title suggests, we introduce a novel differential approach to solution thermodynamics and use it for the study of aqueous solutions. We evaluate the quantities of higher order derivative than the normal thermodynamic functions. We allow these higher derivative data speak for themselves without resorting to any model system. We thus elucidate the molecular processes in solution, (referred to in this book "mixing scheme"), to the depth equal to, if not deeper, than that gained by spectroscopic and other methods. We show that there are three composition regions in aqueous solutions of non-electrolytes, each of which has a qualitatively distinct mixing scheme. The boundary between the adjacent regions is associated with an anomaly in the third derivatives of G. The loci of the anomalies in the temperature-composition field form the line sometimes referred as "Koga line." We then take advantage of the anomaly of a third derivative quantity of 1-propanol in the ternary aqueous solution, 1-propanol - sample species - H2O. We use its induced change as a probe of the effect of a sample species on H2O. In this way, we clarified what a hydrophobe, or a hydrophile, and in turn, an amphiphile, does to H2O. We also apply the same methodology to ions that have been ranked by the Hofmeister series. We show that the kosmotropes (salting out, or stabilizing agents) are either hydrophobes or hydration centres, and that chaotropes (salting in, or destablizing agents) are hydrophiles.
- A new differential approach to solution thermodynamics
- A particularly clear elucidation of the mixing schemes in aqueous solutions
- A clear understandings on the effects of hydrophobes, hydrophiles, andamphiphiles to H2O
- A clear understandings on the effects of ions on H2O in relation to the Hofmeister effect
- A new differential approach to studies in muti-component aqueous solutions

Features twenty-five chapter contributions from an international array of distinguished academics based in Asia, Eastern and Western Europe, Russia, and the USA. This multi-author contributed volume provides an up-to-date and authoritative overview of cutting-edge themes involving the thermal analysis, applied solid-state physics, micro- and nano-crystallinity of selected solids and their macro- and microscopic thermal properties. Distinctive chapters featured in the book include, among others, calorimetry time scales from days to microseconds, glass transition phenomena, kinetics of non-isothermal processes, thermal inertia and temperature gradients, thermodynamics of nanomaterials, self-organization, significance of temperature and entropy. Advanced undergraduates, postgraduates and researchers working in the field of thermal analysis, thermophysical measurements and calorimetry will find this contributed volume invaluable. This is the third volume of the triptych volumes on thermal behaviour of materials; the previous two receiving thousand of downloads guaranteeing their worldwide impact.

This book highlights and investigates novel solid-state luminescent properties of crystals with stimuli-responsive behavior. Several novel molecular designs for controlling crystal structures with photo-physical properties are described, with a special focus on external stimuli-responsive properties. The major goal of the material design concept was to capitalize on the chirality of crystals with stimuli-responsive properties. To allow crystals' chirality to be controlled and modified by means of external stimulation, the axial chirality of biaryl moiety was employed and, interestingly, produced several novel mechano- and vapo-responsive luminescent properties based on crystal-to-crystal or single-crystal-to-single-crystal phase transitions. In addition, the book details how the molecular rotation of luminophores in the solid phase can be used to achieve corresponding thermal-responsive phosphorescence. The reports presented here illustrate how the author has succeeded in controlling structural factors in a bulk environment by using molecular design with linking to photo-physical properties. The content will be of great interest to researchers in the field, and to members of chemical and material science societies.

This book describes advanced research on the structures and photochemical properties of polyatomic molecules and molecular clusters having various functionalities under cold gas-phase conditions. Target molecules are crown ethers, polypeptides, large size protonated clusters, metal clusters, and other complex polyatomic molecules of special interest. A variety of advanced frequency and time-domain laser spectroscopic methods are applied. The book begins with the principle of an experimental setup for cold gas-phase molecules and various laser spectroscopic methods, followed by chapters on investigation of specific molecular systems. Through a molecular-level approach and analysis by quantum chemical calculation, it is possible to learn how atomic and molecular-level interactions (van der Waals, hydrogen-bonding, and others) control the specific properties of molecules and clusters. Those properties include molecular recognition, induced fitting, chirality, proton and hydrogen transfer, isomerization, and catalytic reaction. The information will be applicable to the design of new types of functional molecules and nanoparticles in the broad area that includes applied chemistry, drug delivery systems, and catalysts.

In this book, the authors use molecular dynamics simulations to conduct a comprehensive study of the compression/superheating limit and phase transition of 2D (monolayer, bilayer, and trilayer) water/ice constrained in graphene nanocapillaries. When subjected to nanoscale confinement and under ultrahigh pressure, water and ice behave quite differently than their bulk counterparts, partly because the van der Waals pressure can spark a water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquids. From a mechanical standpoint, this liquid-to-solid transformation characterizes the compression limit (or metastability limit) of 2D water. The findings presented here could help us to better understand the phase behavior of 2D confined water/ice.

This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.

This book summarizes the latest findings by leading researchers in the field of photon science in Russia and Japan. It discusses recent advances in the field of photon science and chemistry, covering a wide range of topics, including photochemistry and spectroscopy of novel materials, magnetic properties of solids, photobiology and imaging, and spectroscopy of solids and nanostructures. Based on lectures by respected scientists at the forefront of photon and molecular sciences, the book helps keep readers abreast of the current developments in the field.

An Introduction to the Gas Phase is adapted from a set of lecture notes for a core first year lecture course in physical chemistry taught at the University of Oxford. The book is intended to give a relatively concise introduction to the gas phase at a level suitable for any undergraduate scientist. After defining the gas phase, properties of gases such as temperature, pressure, and volume are discussed. The relationships between these properties are explained at a molecular level, and simple models are introduced that allow the various gas laws to be derived from first principles. Finally, the collisional behavior of gases is used to explain a number of gas-phase phenomena, such as effusion, diffusion, and thermal conductivity.

Chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience.

This is the first book covering an interdisciplinary field between microwave spectroscopy of electron paramagnetic resonance (EPR) or electron spin resonance (ESR) and chronology science, radiation dosimetry and ESR (EPR) imaging in material sciences. The main object is to determine the elapsed time with ESR from forensic medicine to the age and radiation dose in earth and space science. This book is written primarily for earth scientists as well as for archaeologists and for physicists and chemists interested in new applications of the method. This book can serve as an undergraduate and graduate school textbook on applications of ESR to geological and archaeological dating, radiation dosimetry and microscopic magnetic resonance imaging (MRI). Introduction to ESR and chronology science and principle of ESR dating and dosimetry are described with applications to actual problems according to materials.