Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The phase behaviour of materials and their thermodynamic properties are a central subject in all fields of materials research. The first Volume of the work, meant for graduate students in chemistry, geology, physics, and metallurgy, and their engineering counterparts, is split up in three levels, such that from level to level the portion and importance of thermodynamics and mathematics are increased. In the ground level it is shown that the basic principles of phase equilibria can be understood without the use of thermodynamics – be it that the concept of chemical potential is introduced right from the beginning. The intermediate level is an introduction to thermodynamics; culminating in the Gibbs energy as the arbiter for equilibrium – demonstrated for systems where the phases in equilibrium are pure substances. In the third level the accent is on binary systems, where one or more phases are solutions of the components. Explicit relationships between the variables are derived for equilibria involving ideal mixtures and ideal dilute solutions. Non-ideal systems are treated from three different angles – geometrically, analytically, and numerically. Throughout the work high priority is given to the thermodynamic assessment of experimental data; numerous end-of-chapter exercises and their solutions are included. The work is useful for scientists as an introduction and a reference book. Audience: Students, teachers, and scientists in chemistry, chemical engineering, geology and geophysics, metallurgy, and related branches of materials science.

Phase rule and equilibrium. --- Thermodynamics. --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Physics --- Heat --- Heat-engines --- Quantum theory --- Critical phenomena (Physics) --- Equilibrium --- Chemical equilibrium --- Chemical systems --- Critical point --- Chemistry, Physical organic. --- Materials. --- Geology. --- Physical geography. --- Physical Chemistry. --- Materials Science, general. --- Geophysics/Geodesy. --- Geography --- Geognosy --- Geoscience --- Earth sciences --- Natural history --- Engineering --- Engineering materials --- Industrial materials --- Engineering design --- Manufacturing processes --- Chemistry, Physical organic --- Chemistry, Organic --- Materials --- Physical chemistry. --- Materials science. --- Geophysics. --- Geological physics --- Terrestrial physics --- Material science --- Physical sciences --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Pierre Duhem (1861–1916) held the chair of theoretical physics at Bordeaux from 1894 to his death. He established a reputation in both the history and philosophy of science as well as in science itself (physics and physical chemistry). Much of his work in the first two areas has been translated into English, but little of his technical scientific work. The present volume contains early work of Duhem’s illustrating his interest in the rigorous development of physical theory for which he is famous. It opens with what was the first critical discussion of Gibbs’ groundbreaking "On the Equilibrium of Heterogeneous Substances" (1876-8), where Duhem addressed the problem that, as he put it, "Mathematicians regret that the principles of Thermodynamics should have been developed in general with so little precision that the same proposition can be regarded by some as a consequence, and by others as a negation, of these principles". The other papers, forming a three-part series, pursue this project of putting the foundations of thermodynamics on a clearer and more secure basis. This book will be of interest to scholars in history and philosophy of science, especially those interested in the development of physical chemistry and the work of Pierre Duhem.

Philosophy --- Theory of knowledge --- Philosophy of science --- History of physics --- Thermodynamics --- Physicochemistry --- thermodynamica --- filosofie --- epistomologie --- fysica --- fysicochemie --- Duhem, Pierre --- Thermodynamics. --- Duhem, Pierre Maurice Marie, --- Science --- Chemistry, Physical organic. --- Philosophy of Science. --- Physical Chemistry. --- History and Philosophical Foundations of Physics. --- Philosophy. --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Physics --- Heat --- Heat-engines --- Quantum theory --- Chemistry, Physical organic --- Chemistry, Organic --- Normal science --- Philosophy and science. --- Physical chemistry. --- Physics. --- Science and philosophy --- Natural philosophy --- Philosophy, Natural --- Physical sciences --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Biomolecules in nature exhibit overwhelming one-handedness, often called homochirality, such as L-amino acids and D-sugars. Since the discovery of molecular chirality by Pasteur, the origins of chirality and the process le- ing to enantiopure biomolecules have attracted broad attention from many researchers. Several theories have been proposed for the origin of chirality in organic compounds, for example, left and right-circularly polarized light, sp- taneous absolute asymmetric synthesis, and chiral inorganic crystals such as quartz. However, the enantioenrichments induced by these mechanisms have been very low or even below detection levels. Thus, the process of ampli?cation of enantioenrichment is inevitable to reach enantiopure compounds. In 1953, Frank proposed a mechanism of asymmetric autocatalysis without mentioning any chemical structure. However, it then took over 40 years for us to discover asymmetric autocatalysis with ampli?cation of chirality in 1995. This book illustrates the recent aspects of ampli?cation of chirality by as- metric autocatalysis and by forming helical structures. The ?rst four chapters summarize experimental asymmetric autocatalysis with ampli?cation of en- tiopurity, the mechanism of asymmetric autocatalysis examined by NMR and calculation, the computer simulation models of the reaction mechanism of asymmetric autocatalysis, and the theoretical models of ampli?cation of c- rality. The last chapter deals with the ampli?cation of chirality by the f- mation of helical structures. However, the ampli?cation of enantiopurity in non-autocatalytic asymmetric reaction and the ampli?cation by enantiomer separation involving crystallization or sublimation are beyond the scope of this book.

Chemistry. --- Organic Chemistry. --- Organometallic Chemistry. --- Physical Chemistry. --- Chemistry, Organic. --- Physical organic chemistry --- Chimie --- Chimie organique --- Chimie organique physique --- Circular Dichroism --- Stereoisomerism --- Isomerism --- Spectrum Analysis --- Chemistry Techniques, Analytical --- Organic Chemistry Phenomena --- Investigative Techniques --- Chemical Phenomena --- Phenomena and Processes --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Biochemistry --- Physical & Theoretical Chemistry --- Chemistry --- Physical Sciences & Mathematics --- Autocatalysis. --- Chirality. --- Autocatalytic reaction --- Reaction, Autocatalytic --- Self-catalysis --- Organic chemistry. --- Organometallic chemistry. --- Physical chemistry. --- Stereochemistry --- Symmetry (Physics) --- Enantiomers --- Catalysis --- Chemistry, Physical organic. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Organic chemistry --- Organometallic chemistry . --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry, Organometallic --- Metallo-organic chemistry --- Stereoisomerism.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

chemie --- Numerical analysis --- Computer. Automation --- algoritmen --- Statistical physics --- informatica --- Atomic physics --- Plasma physics --- Chemistry --- numerieke analyse --- General biophysics --- plasmafysica --- fysicochemie --- biofysica --- statistiek --- Physicochemistry --- fysica --- Gibbs' free energy --- Thermodynamics --- Thermodynamique --- General and Others --- Chemistry. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Physics. --- Atoms. --- Biophysics. --- Biological physics. --- Statistical physics. --- Dynamical systems. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Numerical and Computational Physics. --- Statistical Physics, Dynamical Systems and Complexity. --- Atomic, Molecular, Optical and Plasma Physics. --- Biophysics and Biological Physics. --- Linear free energy relationship --- Computer simulation. --- Physical sciences --- Correlation analysis (Chemistry) --- Correlation equation (Chemistry) --- Free energy relationship, Linear --- Chemical reaction, Conditions and laws of --- Chemistry, Physical organic. --- Numerical and Computational Physics, Simulation. --- Complex Systems. --- Biological and Medical Physics, Biophysics. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Biological physics --- Biology --- Medical sciences --- Physics --- Matter --- Stereochemistry --- Dynamical systems --- Kinetics --- Mathematics --- Mechanics, Analytic --- Force and energy --- Mechanics --- Statics --- Mathematical statistics --- Natural philosophy --- Philosophy, Natural --- Dynamics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Constitution --- Statistical methods

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The Jahn-Teller effect continues to be a paradigm for structural instabilities and dynamical processes in molecules and in the condensed phase. Among the many important newer developments in the field one should mention cooperative phenomena in crystals, the general importance of pseudo-Jahn-Teller couplings for symmetry-lowering phenomena in molecular systems, non-adiabatic processes at conical intersections of potential energy surfaces and extensions of the basic theory in relation to the discovery of fullerenes and other icosahedral systems. Written by leading international experts the aim of the present volume is to provide a survey of the state-of-the art in Jahn-Teller interactions at the interface of quantum chemistry and condensed matter physics, addressing both the non-expert scientist as well as those experts interested in expanding their knowledge into neighboring areas. Cast in form of a set of extensive and tutorial reviews – and thus suitable as a complement to available textbooks in the field – the following topics are dealt with in this book: - Jahn-Teller effect and vibronic interactions: General theory - Conical intersections and nonadiabatic dynamics in molecular processes - Impurities; Spectroscopy of transition metal complexes - Fullerenes and fullerides - Jahn-Teller effect and molecular magnetism - The cooperative Jahn-Teller effect and orbital ordering - Jahn-Teller effect and high-Tc Superconductivity.

Chemistry. --- Physical Chemistry. --- Solid State Physics. --- Spectroscopy and Microscopy. --- Theoretical and Computational Chemistry. --- Atomic/Molecular Structure and Spectra. --- Physical organic chemistry --- Chimie --- Chimie organique physique --- Jahn-Teller effect --- Jahn-Teller, Effet --- Jahn-Teller effect. --- Physics. --- Natural philosophy --- Philosophy, Natural --- Teller-Jahn effect --- Chemical structure --- Electronics and optics of solids --- Chemistry --- fysicochemie --- Molecular physics --- Physicochemistry --- Physics --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Atomic structure. --- Molecular structure. --- Spectra. --- Solid state physics. --- Spectroscopy. --- Microscopy. --- Physical sciences --- Dynamics --- Coupled mode theory --- Crystal field theory --- Energy levels (Quantum mechanics) --- Chemistry, Physical organic. --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Jahn-Teller, Effet. --- Atomic structure  . --- Molecular structure . --- Structure, Molecular --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Analysis, Microscopic --- Light microscopy --- Micrographic analysis --- Microscope and microscopy --- Microscopic analysis --- Optical microscopy --- Optics --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectrometry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Solids --- Qualitative --- Analytical chemistry