Processes involving randomly moving particles, which react either upon encounter or via distance-dependent reaction rates, are ubiquitous in nature. A few stray examples are recombination of ions or holes and electrons, excitation energy migration and quenching, trapping of particles by other species, coagulation, binding of ligands and proteins to specific sites, chemotaxis, catalytically-induced self-propulsion, polymerization, growth of dendrites or aggregates, or nuclei of a new phase.Several decades ago, it was recognized that the kinetic behavior in some systems with reactions and random transport is strongly affected by many factors, which were not taken into account in previous studies. These are, to name but a few, fluctuations in the spatial distributions of the reactants and fluctuations of the reactivity, some essentially many-particle phenomena, effects of anomalous diffusion, molecular crowding, as well as the internal geometry of the reaction bath. Within recent years, along with a growing interest in chemical processes ocurring in biological systems or cellular environments, numerous advances have been made and considerable knowledge has been acquired. These seminal contributions are, however, scattered among many journals and no attempt has been made so far to present a unified picture.This book presents a general overview of different contemporary facets of chemical kinetics in a variety of different environments. It includes 23 seminal works and reviews on different aspects of reaction processes in chemical, physical and biophysical systems, both theoretical and experimental.

The Phase Field Crystal (PFC) model incorporates microscopic structural details into a mesoscopic continuum theory. Methods for fast propagation of PFC interfaces are discussed in this book. They can handle a wide range of thermal gradients, supersaturations and supercoolings, including applications such as selective laser melting. The reader will find theoretical treatment in the first half, while the latter half discusses numerical models.

Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational.
Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.
* Looking at atoms and molecules, and how molecular structures change with time.
* Providing practical examples and detailed theoretical calculations
* Of special interest to Industrial Chemistry and Biochemistry

This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

The revised edition gives a comprehensive mathematical and physical presentation of fluid flows in non-classical models of convection - relevant in nature as well as in industry. After the concise coverage of fluid dynamics and heat transfer theory it discusses recent research. This monograph provides the theoretical foundation on a topic relevant to metallurgy, ecology, meteorology, geo-and astrophysics, aerospace industry, chemistry, crystal physics, and many other fields.

Unimolecular reactions are in principle the simplest chemical reactions, because they only involve one molecule. The basic mechanism, in which the competition between the chemical reaction step and a collisional deactivation leads to a pressure-dependent coefficient, has been understood for a long time. However, this is a rapidly developing field, and many new and important discoveries have been made in the past decade.
This First Part Part of Two CCK Volumes dealing with Unimolecular Rections, deals with the Reaction Step. The first chapter is an introduction to the whole project, aiming to cover the material necessary to understand the content of the detailed chapters, as well as the history of the development of the area. Chapter 2 is a review of the modern view of the statistical theories, as embodied in the various forms of RRKM theory. Chapter 3 deals with the fully quantum mechanical view of reactive states as resonances.
. Presents considerable advances in the field made during the last decade.
. Treats both the statistical as well as the fully quantum mechanical view.

Corrosion is a degrading material process frequently encountered in engineering structures and components, which may lead to costly and catastrophic failures if not properly and timely addressed. This volume describes a wide spectrum of experimental and analytical studies, which provide a fairly comprehensive account of corrosion manifestations and methodologies for addressing them in structural and industrial design. As such, it is expected to make a valuable reference publication for engineers and scientists interested in the protection of structures and components from harmful and potentially ruinous corrosive action.The collected articles comprising this volume address issues which can be categorised into two main areas. The first is concerned with material science approaches to corrosion, that is, visual or instrumental means of assessing existing behaviour or effectiveness of corrective measures and techniques. The second part of the volume comprises boundary element simulations of cathodic protection schemes for the purpose of predicting and optimising their performance.A number of practical problems are analysed such as: the coating condition on a ballast tank wall; the impressed current cathodic protection of an offshore platform and minimizing a ship's electric and magnetic signature. Topics covered include: Elemental identification; Material loss; Strain fields; Stress corrosion cracking; Corrosion resistance; Fretting corrosion; Contact surface damage; Electrochemical testing; Coating conditions; Cathodic protection; Current density distribution; Pipelines and deep well casings; Electric and magnetic signatures; Coating damage effects; Galvanic corrosion.

Kinetic Control in Synthesis and Self-Assembly provides a unique overview of the fundamental principles, novel methods and practical applications for researchers across organic synthesis, supramolecular chemistry and materials sciences. The book examines naturally occurring molecular systems in which kinetic processes are more ubiquitous than thermodynamic processes, also exploring the control of reactions and molecular self-assemblies, through kinetic processes, in artificial systems. These methods currently play a crucial role for tuning materials functions. From organic synthesis, to supramolecular assemblies, and from restricted spaces, to material synthesis for hierarchical structures, the book offers valuable coverage for researchers across disciplines. Interesting topics include how to regulate kinetic pathways more precisely, essential molecular design for kinetic traps, and how molecular environments surrounding molecules (i.e., solvent, temperature, and pressure effects) influence kinetic control in reactions and self-assemblies.

In the ten years since the first edition appeared the "renaissance" in Free Radical Polymerization has continued and gained momentum.
In this second revised edition, the authors critically evaluate the findings of the last decade, where necessary reinterpreting earlier work in the light of these ideas, and point to the areas where current and future research is being directed. The overall aim is to provide a framework for further extending our understanding of free radical polymerization and create a definable link between synthesis conditions and polymer structure and properties.
The authors have updated all chapters, and added many new references and two new chapters to reflect the significant advances made in radical polymerization. One new chapter has been devoted to
the area of living radical polymerization which is now responsible for a very substantial fraction of the papers in the field.
In addition to offering polymers with unique compositions and properties not achievable with other methodologies, living radical polymerization has also been combined with other
processes and mechanisms to give structures and architectures that were not previously thought possible.
The developments are seen to have great application particularly in the emerging areas of electronics, biotechnology and nanotechnology.
* A new chapter devoted to the growing field of living radical polymerization
* Seven chapters revised and updated with eight years of new research
* An excellent text suitable for graduates in polymer chemistry and a reference source for researchers and practitioners in radical polymerization

Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research.

This book studies the dynamics of fundamental collective excitations in quantum materials, focusing on the use of state-of-the-art ultrafast broadband optical spectroscopy. Collective behaviour in solids lies at the origin of several cooperative phenomena that can lead to profound transformations, instabilities and phase transitions. Revealing the dynamics of collective excitations is a topic of pivotal importance in contemporary condensed matter physics, as it provides information on the strength and spatial distribution of interactions and correlation. The experimental framework explored in this book relies on setting a material out-of-equilibrium by an ultrashort laser pulse and monitoring the photo-induced changes in its optical properties over a broad spectral region in the visible or deep-ultraviolet. Collective excitations (e.g. plasmons, excitons, phonons...) emerge either in the frequency domain as spectral features across the probed range, or in the time domain as coherent modes triggered by the pump pulse. Mapping the temporal evolution of these collective excitations provides access to the hierarchy of low-energy phenomena occurring in the solid during its path towards thermodynamic equilibrium. This methodology is used to investigate a number of strongly interacting and correlated materials with an increasing degree of internal complexity beyond conventional band theory.

Advances in Biomembranes and Lipid Self-Assembly, Volume 28, formerly titled Advances in Planar Lipid Bilayers and Liposomes, provides a global platform for the study of cell membranes, lipid model membranes, and lipid self-assemblies, from the micro- to the nanoscale. Planar lipid bilayers are widely studied due to their ubiquity in nature. This book presents research on their application in the formulation of biomimetic model membranes, and in the design of artificial dispersion of liposomes. Moreover, the book discusses how lipids self-assemble into a wide range of other structures, including micelles and the liquid crystalline hexagonal and cubic phases. Chapters in this volume present both original research and comprehensive reviews written by world leading experts and young researchers.

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 considers the different concepts of hydrophile-lipophile balance (HLB) of surfactants and solid particles and the main physicochemical properties of surfactant and solid interfaces which are used to definite the hydrophile-lipophile balance. The book comprehensively analyses all interfacial and bulk properties of surfactants used for the determination of HLB (such as interfacial tension, distribution coefficient, adsorption, surface pressure, surfactants solubility, structure characteristics, distribution between heteropolar phases, micellar formation, chromatographic characteristics, phase separation in emulsions, phase inversion temperature, formation of three phase systems).
The central point of the book is the energetic interpretation of the balance, i.e. the hydrophile-lipophile ratio. At the same time the HLB-number systems of Griffin and Davies and other independant methods of the hydrophile-lipophile balance definitions are discussed: PIT, polarity indexes, surfactant affinity difference etc. The possibility of application of the different characteristics of the hydrophile-lipophile balance as a criterion of phase inversion in emulsions and microemulsion systems water-oil-surfactant are considered.
For the first time the different methods of the hydrophile-lilophile balance definition for solid particles in compact and dispersed form are suggested by the author. The use of hydrophile-lipophile characteristics of solid particles as a criterion of phase inversion in emulsion stabilisation and for other applications is discussed.

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

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. The chapters "Ionic Liquid-Liquid Chromatography: A New General Purpose Separation Methodology", "Proteins in Ionic Liquids: Current Status of Experiments and Simulations", "Lewis Acidic Ionic Liquids" and "Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids" are available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.

This volume explores how ionic liquids are used in different areas of biotechnology. It also provides insights on the interaction of ionic liquids with biomolecules and biomaterials. Ionic liquids have become essential players in the fields of synthesis, catalysis, extraction and electrochemistry, and their unique properties have opened a wide range of applications in biotechnology. Readers will discover diverse examples of the application of ionic liquids as solvents for biomaterials extraction and pretreatment, in enzymatic and whole cell catalysed reaction, and as activation agents for biocatalysis. Particular attention is given to the biologically functionalized ionic liquids employed in medical and pharmaceutical applications. Although ionic liquids are considered "green solvents", the contributing authors will also explore their environmental impact when applied to biotechnology. Chemical, biological and medical scientists interested in ionic liquids and biotechnology will find this work instructive and informative.

This book provides a modern and easy-to-understand introduction to the chemical equilibria in solutions. It focuses on aqueous solutions, but also addresses non-aqueous solutions, covering acid-base, complex, precipitation and redox equilibria. The theory behind these and the resulting knowledge for experimental work build the foundations of analytical chemistry. They are also of essential importance for all solution reactions in environmental chemistry, biochemistry and geochemistry as well as pharmaceutics and medicine. Each chapter and section highlights the main aspects, providing examples in separate boxes. Questions and answers are included to facilitate understanding, while the numerous literature references allow students to easily expand their studies.

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.