Physical Chemistry in Action – serie

This book focuses on mixed crystals formed by molecular substances. The emphasis lies on the elucidation of the structural and thermodynamic properties of two-component systems. Thanks to the fact that the research efforts have been directed to a number of families of chemically coherent substances, rather than to a collection of isolated systems, the knowledge of mixed crystals has substantially increased. This is reflected by the discovery of several empirical relationships between thermodynamic properties, crystallographic properties, and also between thermodynamic mixing properties and exothermodynamic parameters, such as the structural mismatch between the components of the binary systems. This book is a benchmark for material scientists and a unique starting point for anyone interested in mixed crystals.

This book focuses on mixed crystals formed by molecular substances. The emphasis lies on the elucidation of the structural and thermodynamic properties of two-component systems. Thanks to the fact that the research efforts have been directed to a number of families of chemically coherent substances, rather than to a collection of isolated systems, the knowledge of mixed crystals has substantially increased. This is reflected by the discovery of several empirical relationships between thermodynamic properties, crystallographic properties, and also between thermodynamic mixing properties and exothermodynamic parameters, such as the structural mismatch between the components of the binary systems. This book is a benchmark for material scientists and a unique starting point for anyone interested in mixed crystals.

This volume provides the latest developments in the field of surface science and technology based on diazonium coupling agents as well as their precursors (e.g. aromatic amines). It presents new concepts of surface chemistry of diazonium salts and discusses their novel and challenging applications. The latest advances on surface modification with diazonium salts are discussed and various promising alternative surface modifiers such as iodonium salts are examined. This book demonstrates the universality of diazonium salts in the surface treatment of classical and emergent materials and it will be a great tool for researcher and graduates working in this field.

This volume provides the latest developments in the field of surface science and technology based on diazonium coupling agents as well as their precursors (e.g. aromatic amines). It presents new concepts of surface chemistry of diazonium salts and discusses their novel and challenging applications. The latest advances on surface modification with diazonium salts are discussed and various promising alternative surface modifiers such as iodonium salts are examined. This book demonstrates the universality of diazonium salts in the surface treatment of classical and emergent materials and it will be a great tool for researcher and graduates working in this field.

This monograph presents the molecular theory and necessary tools for the study of solvent-induced interactions and forces. After introducing the reader to the basic definitions of solvent-induced interactions, the author provides a brief analysis of the statistical thermodynamics. The book thoroughly overviews the connection of those interactions with thermodynamics and consequently focuses on specifically discussing the hydrophobic-hydrophilic interactions and forces. The importance of the implementation of hydrophilic interactions and forces in various biochemical processes is thoroughly analyzed, while evidence based on theory, experiments, and simulated calculations supporting that hydrophilic interactions and forces are far more important than the corresponding hydrophobic effects in many biochemical processes such as protein folding, self-assembly of proteins, molecular recognitions, are described in detail. This title is of great interest to students and researchers working in the fields of chemistry, physics, biochemistry, and molecular biology.

This monograph presents the molecular theory and necessary tools for the study of solvent-induced interactions and forces. After introducing the reader to the basic definitions of solvent-induced interactions, the author provides a brief analysis of the statistical thermodynamics. The book thoroughly overviews the connection of those interactions with thermodynamics and consequently focuses on specifically discussing the hydrophobic-hydrophilic interactions and forces. The importance of the implementation of hydrophilic interactions and forces in various biochemical processes is thoroughly analyzed, while evidence based on theory, experiments, and simulated calculations supporting that hydrophilic interactions and forces are far more important than the corresponding hydrophobic effects in many biochemical processes such as protein folding, self-assembly of proteins, molecular recognitions, are described in detail. This title is of great interest to students and researchers working in the fields of chemistry, physics, biochemistry, and molecular biology.

This book elucidates the peculiar phenomenon of entropy/enthalpy compensation that takes place in high performance liquid chromatography (HPLC) of polymers. Numerous publications, including some books, are devoted to molecular characterization of synthetic polymers, materials presently produced in large and steadily growing quantities, applying methods of HPLC. A knowledge of the molecular characteristics of polymers is indispensable, not only for their proper applications but also for their recycling and remediation. Polymer scientists generally focus on synthesis and potential applications of polymers while not giving due attention to an important central link, their comprehensive characterization in context of development of structure-property correlations. To fill this gap is one of the aims of the present book. The process of entropy/enthalpy compensation plays a decisive role in the advanced method of polymer characterization such as liquid chromatography at critical conditions, eluent gradient interaction chromatography, and temperature gradient interaction chromatography. All chemists working on any aspect of polymer science will find this book a valuable resource for the development of structure-property correlations.

This book elucidates the peculiar phenomenon of entropy/enthalpy compensation that takes place in high performance liquid chromatography (HPLC) of polymers. Numerous publications, including some books, are devoted to molecular characterization of synthetic polymers, materials presently produced in large and steadily growing quantities, applying methods of HPLC. A knowledge of the molecular characteristics of polymers is indispensable, not only for their proper applications but also for their recycling and remediation. Polymer scientists generally focus on synthesis and potential applications of polymers while not giving due attention to an important central link, their comprehensive characterization in context of development of structure-property correlations. To fill this gap is one of the aims of the present book. The process of entropy/enthalpy compensation plays a decisive role in the advanced method of polymer characterization such as liquid chromatography at critical conditions, eluent gradient interaction chromatography, and temperature gradient interaction chromatography. All chemists working on any aspect of polymer science will find this book a valuable resource for the development of structure-property correlations.

This book presents a unified description of binding equilibrium for a wide variety of systems focusing on acid-base and coordination chemistry, adsorption at interfaces, and electron binding in electrochemistry. It overviews more complex phenomena such as competitive binding to different sites and of different ligands. Multiple sites such as those occurring in macromolecules, colloidal oxides, humid substances, and proteins are briefly discussed and many experimental results for these types of systems are analyzed. Titrations and consideration of the distribution of binding constants are also presented. The book is mainly directed at undergraduate/graduate students of chemistry, biology, and earth sciences. It is supplementary to the standard physical and analytical chemistry courses and will help both students and teachers get a more in-depth knowledge and understanding of the systems analyzed.

This book presents a unified description of binding equilibrium for a wide variety of systems focusing on acid-base and coordination chemistry, adsorption at interfaces, and electron binding in electrochemistry. It overviews more complex phenomena such as competitive binding to different sites and of different ligands. Multiple sites such as those occurring in macromolecules, colloidal oxides, humid substances, and proteins are briefly discussed and many experimental results for these types of systems are analyzed. Titrations and consideration of the distribution of binding constants are also presented. The book is mainly directed at undergraduate/graduate students of chemistry, biology, and earth sciences. It is supplementary to the standard physical and analytical chemistry courses and will help both students and teachers get a more in-depth knowledge and understanding of the systems analyzed.

This textbook presents the fundamentals of statistical thermodynamics and electronic structure theory and focuses on introducing the central concepts of thermodynamics and their relation to microscopic theories in a conceptually clear and simple way. The emphasis is on the description of what is going on at the microscopic level, which allows readers to understand the various facets of entropy as the fundamental driving force of all material behaviors. An atomistic perspective is introduced from the beginning, highlighting the importance of molecular structure and microscopic degrees of freedom for understanding the thermodynamic properties of materials, such as heat capacity and magnetization. Because of their importance in various research fields, classical and quantum aspects are treated equally, allowing modern research topics to be addressed with molecular simulation and electronic structure theory. It is a valuable resource for undergraduate and graduate students in chemistry,physics, and materials science, and its modular structure makes it suitable for any reader.

This textbook presents the fundamentals of statistical thermodynamics and electronic structure theory and focuses on introducing the central concepts of thermodynamics and their relation to microscopic theories in a conceptually clear and simple way. The emphasis is on the description of what is going on at the microscopic level, which allows readers to understand the various facets of entropy as the fundamental driving force of all material behaviors. An atomistic perspective is introduced from the beginning, highlighting the importance of molecular structure and microscopic degrees of freedom for understanding the thermodynamic properties of materials, such as heat capacity and magnetization. Because of their importance in various research fields, classical and quantum aspects are treated equally, allowing modern research topics to be addressed with molecular simulation and electronic structure theory. It is a valuable resource for undergraduate and graduate students in chemistry,physics, and materials science, and its modular structure makes it suitable for any reader.

This textbook provides a unique instructional resource in experimental Physical Chemistry with case studies based on data taken from the scientific literature. Platform-independent software that generates individualized data sets for student practice and assessment is included. Case Studies in the Virtual Physical Laboratory can be used to • Create online virtual laboratory courses in Physical Chemistry. • Supplement instruction in the lecture hall. • Complement hands-on projects in face-to-face laboratory courses.  The case studies cover states of matter, thermochemistry, phase equilibria, reaction equilibria, chemical kinetics, electrolyte solutions, and activity coefficients. They are written to be self-contained to give flexibility in the choice of projects. The pedagogical approach in each case study is to use the given data in direct instruction followed by the analysis of the synthetic data as individualized tasks.  Only open-source software tools are needed to analyze data. Each case study contains a thorough discussion of the theoretical principles underlying the experiment and data, the character of the data to be analyzed, and methods appropriate for the analysis of the data. The accompanying software has been written to allow the production of many data sets without risking duplication, yet the synthetic data can be regenerated if the files are lost or become corrupted. Software programs were written in Fortran 95 and are distributed as a suite of executable programs for Intel-based computers running Windows, MacOS, or Linux. This book will be of particular interest and usefulness to students and instructors in upper-division undergraduate physical chemistry courses.

This textbook provides a unique instructional resource in experimental Physical Chemistry with case studies based on data taken from the scientific literature. Platform-independent software that generates individualized data sets for student practice and assessment is included. Case Studies in the Virtual Physical Laboratory can be used to • Create online virtual laboratory courses in Physical Chemistry. • Supplement instruction in the lecture hall. • Complement hands-on projects in face-to-face laboratory courses.  The case studies cover states of matter, thermochemistry, phase equilibria, reaction equilibria, chemical kinetics, electrolyte solutions, and activity coefficients. They are written to be self-contained to give flexibility in the choice of projects. The pedagogical approach in each case study is to use the given data in direct instruction followed by the analysis of the synthetic data as individualized tasks.  Only open-source software tools are needed to analyze data. Each case study contains a thorough discussion of the theoretical principles underlying the experiment and data, the character of the data to be analyzed, and methods appropriate for the analysis of the data. The accompanying software has been written to allow the production of many data sets without risking duplication, yet the synthetic data can be regenerated if the files are lost or become corrupted. Software programs were written in Fortran 95 and are distributed as a suite of executable programs for Intel-based computers running Windows, MacOS, or Linux. This book will be of particular interest and usefulness to students and instructors in upper-division undergraduate physical chemistry courses.

This monograph is a comprehensive exploration of the thermochemical treatment of iron alloys, focusing specifically on quenching, carburising, and nitriding. The book introduces the importance of materials engineering in the context of contemporary societal needs and delves into the historical development of thermochemical treatment over the centuries. The global challenges facing thermochemical treatment are also outlined while the three primary development trends identified in the literature at the beginning of the 21st century: reducing thermal deformation in mass production, process modelling, and a multifactorial reduction of treatment costs are also reviewed. Finally, a detailed discussion on the significance of computational methods in advancing thermochemical treatment is included. The book provides a detailed examination of thermochemical treatment processes and their evolution and is a useful tool for graduates, researchers, and professionals working in the area of materials engineering.

This monograph is a comprehensive exploration of the thermochemical treatment of iron alloys, focusing specifically on quenching, carburising, and nitriding. The book introduces the importance of materials engineering in the context of contemporary societal needs and delves into the historical development of thermochemical treatment over the centuries. The global challenges facing thermochemical treatment are also outlined while the three primary development trends identified in the literature at the beginning of the 21st century: reducing thermal deformation in mass production, process modelling, and a multifactorial reduction of treatment costs are also reviewed. Finally, a detailed discussion on the significance of computational methods in advancing thermochemical treatment is included. The book provides a detailed examination of thermochemical treatment processes and their evolution and is a useful tool for graduates, researchers, and professionals working in the area of materials engineering.

This monograph offers a unique approach to understanding thermodynamics by blending practical experience, a mathematically rigorous foundation, and historical insights. It presents the evolution of thermodynamics, demonstrating that the functions, equations, relationships, and quantities didn't simply materialize but were rooted in the human experience of heat and cold. While equilibrium thermodynamics is the primary focus, time is integrated as a fundamental element, distinguishing this from traditional treatments. Readers will find familiar heat-related experiences transformed into model equations, revealing the natural emergence of fundamental thermodynamic concepts. These essentials are then distilled into simple axioms summarizing the core principles of equilibrium thermodynamics. The book goes beyond macroscopic descriptions, delving into microscopic connections at the atomic and molecular levels. It is suitable for a diverse readership, including students in science and technology, professionals looking to refresh their knowledge of thermodynamics, and those interested in exploring advanced, non-equilibrium thermodynamics. While it caters to a broad audience, it is particularly beneficial for individuals in chemistry and chemical engineering, requiring only a basic understanding of calculus.

This monograph offers a unique approach to understanding thermodynamics by blending practical experience, a mathematically rigorous foundation, and historical insights. It presents the evolution of thermodynamics, demonstrating that the functions, equations, relationships, and quantities didn't simply materialize but were rooted in the human experience of heat and cold. While equilibrium thermodynamics is the primary focus, time is integrated as a fundamental element, distinguishing this from traditional treatments. Readers will find familiar heat-related experiences transformed into model equations, revealing the natural emergence of fundamental thermodynamic concepts. These essentials are then distilled into simple axioms summarizing the core principles of equilibrium thermodynamics. The book goes beyond macroscopic descriptions, delving into microscopic connections at the atomic and molecular levels. It is suitable for a diverse readership, including students in science and technology, professionals looking to refresh their knowledge of thermodynamics, and those interested in exploring advanced, non-equilibrium thermodynamics. While it caters to a broad audience, it is particularly beneficial for individuals in chemistry and chemical engineering, requiring only a basic understanding of calculus.

This textbook offers a deep dive into practical kinetics in solution, providing a comprehensive overview of the techniques and methods used to monitor chemical reactions. It addresses fundamental questions about reaction rates, rate laws, and the intricate dynamics of chemical processes. By connecting various experimental aspects required for kinetic and mechanistic research, it guides students on how to obtain, treat, and interpret experimental data to gain realistic mechanistic insights.Divided into nine chapters, the textbook begins with an introduction to the basic concepts of chemical kinetics and an experimental perspective on monitoring chemical reactions. Subsequent chapters cover complex reactions, offering insights into simplifying reaction schemes through steady-state and pre-equilibrium approximations. Special attention is given to reactions in solution, highlighting diffusion-controlled and activation-controlled reactions, as well as the role of catalysis. The authors provide expert analyses of chemical reactivity in multiphasic systems, such as microemulsions and emulsions, offering a detailed understanding of these complex environments.The textbook also focuses on the analysis of kinetic data, including the effects of solution composition. It explores non-linear regression analyses, residuals, dataset size, noise, fitting functions, and the limits of fitting algorithms. Additionally, it presents comparisons between fitting data and experimental data, providing readers with valuable insights. This textbook is an invaluable resource for upper-undergraduate and graduate students conducting research in reaction kinetics. It is also essential for researchers and practitioners in chemistry, particularly those interested in reaction kinetics and chemical reactivity. With contributions from leading experts, this volume is a must-read for anyone looking to advance their understanding of chemical kinetics.

This authored monograph serves as an essential introduction and fundamental guide to numerical simulations of acoustic cavitation and sonochemistry. It covers a wide range of cutting-edge computational sonochemistry research, providing insights into the mechanisms of the sonochemical process in homogenous aqueous solutions. The computational aspects discussed include pyrolysis, radical generation within collapsing bubbles, number density determination, and pollutants oxidation. Additionally, the book explores the impacts of various phenomena occurring during acoustic bubble oscillation, such as heat and mass transfer, reaction heat, radical generation, and diffusion. It offers detailed insights into the different phenomena affecting acoustic cavitation and its chemical effects, while, it also advances the understanding of the use of single-bubble sonochemistry computation for characterizing multi-bubble systems in an aqueous medium. The book is a valuable resource for students, researchers, academics, and professionals interested in sonochemistry, particularly the chemical and physical impacts of sonication in aqueous homogeneous systems.

Astrochemistry and Astrobiology is the debut volume in the new series Physical Chemistry in Action. Aimed at both the novice and experienced researcher, this volume outlines the physico-chemical principles which underpin our attempts to understand astrochemistry and predict astrobiology. An introductory chapter includes fundamental aspects of physical chemistry required for understanding the field. Eight further chapters address specific topics, encompassing basic theory and models, up-to-date research and an outlook on future work. The last chapter examines each of the topics again but addressed from a different angle. Written and edited by international experts, this text is accessible for those entering the field of astrochemistry and astrobiology, while it still remains interesting for more experienced researchers.

This book provides a concise overview of the photophysics and spectroscopy of bio chromophore ions. The book "Photophysics of Ionic Biochromophores" summarizes important recent advances in the spectroscopy of isolated biomolecular ions in vacuo, which has within the last decade become a highly active research field. Advanced instrumental apparatus and the steady increase in more and more powerful computers have made this development possible, both for experimentalists and theoreticians. Applied techniques described here include absorption and fluorescence spectroscopy, which are excellent indicators of environmental effects and can thus shed light on the intrinsic electronic structures of ions without perturbations from e.g. water molecules, counter ions, nearby charges, and polar amino acid residues. When compared with spectra of the chromophores in their natural environment, such spectra allow to identify possible perturbations. At the same time gas-phase spectra provide important benchmarks for quantum chemistry calculations of electronically excited states. This volume focuses on biological systems from protein biochromophores, e.g. the protonated Schiff-base retinal responsible for vision, and individual aromatic amino acids to peptides and whole proteins, studied using visible, ultraviolet and vacuum ultraviolet light. Work on DNA nucleotides and strands that are amenable to mass spectrometric studies because of the negatively charged sugarphosphate backbone are also presented. DNA strands represent an example of the interplay between multiple chromophores, which is even harder to model correctly than just single chromophores due to spatially extended excited states and weak coupling terms. The experimental techniques used to measure spectra and commonly used theoretical methods are described with a discussion on limitations and advantages. The volume includes an updated status of the field and interesting future directions such as cold ionspectroscopy.

Astrochemistry and Astrobiology is the debut volume in the new series Physical Chemistry in Action. Aimed at both the novice and experienced researcher, this volume outlines the physico-chemical principles which underpin our attempts to understand astrochemistry and predict astrobiology. An introductory chapter includes fundamental aspects of physical chemistry required for understanding the field. Eight further chapters address specific topics, encompassing basic theory and models, up-to-date research and an outlook on future work. The last chapter examines each of the topics again but addressed from a different angle. Written and edited by international experts, this text is accessible for those entering the field of astrochemistry and astrobiology, while it still remains interesting for more experienced researchers.

This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

This book gives physical chemists a broader view of potential biological applications of their techniques for the study of nucleic acids in the gas phase. It provides organic chemists, biophysicists, and pharmacologists with an introduction to new techniques they can use to find the answers to yet unsolved questions. Laboratory sciences have bloomed with a variety of techniques to decipher the properties of the molecules of life. This volume introduces techniques used to investigate the properties of nucleic acids in the absence of solvent. It highlights the specificities pertaining to the studies of nucleic acids, although some of the techniques can similarly be applied to the study of other biomolecules, like proteins. The first part of the book introduces the techniques, from the transfer of nucleic acids to the gas-phase, to their detailed physico-chemical investigation. Each chapter is devoted to a specific molecular property, and illustrates how various approaches (experimental and theoretical) can be combined for the interpretation.The second part of the book is devoted to applying the gas-phase approaches to solve specific questions related to the biophysics, biochemistry or pharmacology of nucleic acids.

This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.