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This book presents a comprehensive account of molecular quantum electrodynamics from the perspectives of physics and theoretical chemistry. The first part of the book establishes the essential concepts underlying classical electrodynamics, using the tools of Lagrangian and Hamiltonian mechanics. The second part focuses on the fundamentals of quantum mechanics, particularly how they relate to, and influence, chemical and molecular processes. The special case of the Coulomb Hamiltonian (including the celebrated Born-Oppenheimer approximation) is given a modern treatment. The final part of the book is devoted to non-relativistic quantum electrodynamics and describes in detail its impact upon our understanding of atoms and molecules, and their interaction with light. Particular attention is paid to the Power-Zienau-Woolley (PZW) representations, and both perturbative and non-perturbative approaches to QED calculation are discussed. This book is ideal for graduate students and researchers in chemical and molecular physics, quantum chemistry, and theoretical chemistry.
Quantum electrodynamics. --- Molecular dynamics. --- Intermolecular forces.
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Chemical bonds --- Liaisons chimiques --- Condensed matter --- Intermolecular forces
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Algorithms. --- Fluids --- Intermolecular forces --- Molecular dynamics --- Computer simulation.
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The statistical mechanical theory of liquids and solutions is a fundamental area of physical sciences with important implications in other fields of science and for many industrial applications. This book introduces equilibrium statistical mechanics in general, and statistical mechanics of liquids and solutions in particular. A major theme is the intimate relationship between forces in a fluid and the fluid structure - a relationship that is paramount for the understanding of the subject of interactions in dense fluids. Using this microscopic, molecular approach, the text emphasizes clarity of physical explanations for phenomena and mechanisms relevant to fluids, addressing the structure and behavior of liquids and solutions under various conditions. A notable feature is the author's treatment of forces between particles that include nanoparticles, macroparticles, and surfaces. The book provides an expanded, in-depth treatment of simple liquids and electrolytes in the bulk and in confinement.
Intermolecular forces. --- Statistical mechanics. --- Forces intermoléculaires. --- Mécanique statistique.
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"Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text.Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Key Features: Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results. Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields. Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning."--Provided by publisher.
Molècules --- Models --- Simulació per ordinador --- Intermolecular forces --- Molecules --- Computer simulation. --- Mathematical models.
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Challenging the cherished notions of colloidal theory, Barry Ninham and Pierandrea Lo Nostro confront the scientific lore of molecular forces and colloidal science in an incisive and thought-provoking manner. The authors explain the development of these classical theories, discussing amongst other topics electrostatic forces in electrolytes, specific ion effects and hydrophobic interactions. Throughout the book they question assumptions, unearth flaws and present new results and ideas. From such analysis, a qualitative and predictive framework for the field emerges; the impact of this is discussed in the latter half of the book through force behaviour in self assembly. Here, numerous diverse phenomena are explained, from surfactants to biological applications, all richly illustrated with pertinent, intellectually stimulating examples. With mathematics kept to a minimum, and historic facts and anecdotes woven through the text, this is a highly engaging and readable treatment for students and researchers in science and engineering.
Intermolecular forces --- Molecular theory --- Self-assembly (Chemistry) --- Forces intermoléculaires --- Théorie moléculaire --- Autoassemblage --- Forces intermoléculaires --- Théorie moléculaire --- Intermolecular forces. --- Molecular theory. --- Self-organizing systems --- Chemistry, Physical and theoretical --- Matter --- Forces, Intermolecular --- Chemical bonds --- Molecules --- Constitution
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539.196 --- #WSCH:FY12 --- #WSCH:FY13 --- Interaction of molecules: with atoms, with other molecules. Excitation and dissociation of molecules. Intermolecular forces --- 539.196 Interaction of molecules: with atoms, with other molecules. Excitation and dissociation of molecules. Intermolecular forces
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Statistical physics --- fysicochemie --- Molecular physics --- Physicochemistry --- 66.0 --- 539.6 --- 539.6 Intermolecular forces --- Intermolecular forces --- 66.0 Chemical engineering. Chemical production, processing, operations, plant --- Chemical engineering. Chemical production, processing, operations, plant --- Gases. --- Liquids. --- Molecular theory.
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