Large-Scale Molecular Systems
Large-Scale Molecular Systems

Author: Werner Gans

Publisher: Springer Science & Business Media

Published: 2013-03-08

Total Pages: 588

ISBN-13: 1468459406

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This NATO Advanced Study Institute centered on large-scale molecular systems: Quantum mechanics, although providing a general framework for the description of matter, is not easily applicable to many concrete systems of interest; classical statistical methods, on the other hand, allow only a partial picture of the behaviour of large systems. The aim of the ASI was to present both aspects of the subject matter and to foster interaction between the scientists working in these important areas of theoretical physics and theoretical chemistry. The quantum-mechanical part was mostly based on the operator-algebraic formulation of quantum mechanics and comprised quantum statistics of infinite systems with special em phasis on macroscopic observables, equilibrium conditions, irreversibility on the one hand, symmetry breaking for molecules in the radiation field and macroscopic quantum phenomena in the theory of superconductivity (BCS-theory) on the other hand. In addition, phase-space methods for many-body systems were also presented. Statistical physics was the main topic in the other lectures of the School; much emphasis was put on the statistical features of macros copic ("large") systems, the lectures dealt with mass and energy transport im polymers, in gels and in microemulsions, with aggregation and growth phenomena, with relaxation in complex, correlated systems, with conduction and optical properties of polymers, and with the means of describing disordered systems, above all fractals and related hierarchical models.

A Practical Introduction to the Simulation of Molecular Systems
A Practical Introduction to the Simulation of Molecular Systems

Author: Martin J. Field

Publisher: Cambridge University Press

Published: 2007-07-19

Total Pages: 294

ISBN-13: 1139465813

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Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

Solitons in Molecular Systems
Solitons in Molecular Systems

Author: Davydov

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 337

ISBN-13: 9401730253

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Approach your problems from the It isn't that they can't see the end and begin with the answers. solution. It is that they can't Then one day, perhaps you will see the problem. find the final question. G.K. Chesterton. The Scandal of 'The Hermit Clad in Crane Father Brown 'The Point of a Pin'. Feathers' in R. van Gulik's The Chinese Maze Murders. Growing specialization and diversification have brought a host of mono graphs and textbooks on increasingly topics. However, the "tree" of knowledge of mathematics and related fields does not grow only by putting forth new branches. It also happens, quite often in fact, that branches which were thought to be completely disparate are suddenly seen to be related. Further, the kind and level of sophistication of mathematics applied in various sciences has changed drastically in recent years: measure theory is used (non-trivially) in regional and theoretical economics; algebraic geometry interacts with physics; the Minkowsky lemma, coding theory and the structure of water meet one another in packing and covering theory; quantum fields, crystal defects and mathematical pro gramming profit from homotopy theory; Lie algebras are relevant to filtering; and prediction and electric engineering can use Stein spaces. And in addition to this there are such new emerging subdisciplines as "complete integrable systems", "chaos, synergetics and large-scale order", which are almost impossible to fit into the existing classifica tion schemes. The draw upon widely different sections of mathematics.

Molecular Dynamics
Molecular Dynamics

Author: Perla Balbuena

Publisher: Elsevier

Published: 1999-04-22

Total Pages: 971

ISBN-13: 0080536840

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The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Large-Scale Optimization with Applications
Large-Scale Optimization with Applications

Author: Lorenz T. Biegler

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 212

ISBN-13: 1461206936

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With contributions by specialists in optimization and practitioners in the fields of aerospace engineering, chemical engineering, and fluid and solid mechanics, the major themes include an assessment of the state of the art in optimization algorithms as well as challenging applications in design and control, in the areas of process engineering and systems with partial differential equation models.

Solitons in Molecular Systems
Solitons in Molecular Systems

Author: Davydov

Publisher: Springer

Published: 2014-03-14

Total Pages: 319

ISBN-13: 9789401730266

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Approach your problems from the It isn't that they can't see the end and begin with the answers. solution. It is that they can't Then one day, perhaps you will see the problem. find the final question. G.K. Chesterton. The Scandal of 'The Hermit Clad in Crane Father Brown 'The Point of a Pin'. Feathers' in R. van Gulik's The Chinese Maze Murders. Growing specialization and diversification have brought a host of mono graphs and textbooks on increasingly topics. However, the "tree" of knowledge of mathematics and related fields does not grow only by putting forth new branches. It also happens, quite often in fact, that branches which were thought to be completely disparate are suddenly seen to be related. Further, the kind and level of sophistication of mathematics applied in various sciences has changed drastically in recent years: measure theory is used (non-trivially) in regional and theoretical economics; algebraic geometry interacts with physics; the Minkowsky lemma, coding theory and the structure of water meet one another in packing and covering theory; quantum fields, crystal defects and mathematical pro gramming profit from homotopy theory; Lie algebras are relevant to filtering; and prediction and electric engineering can use Stein spaces. And in addition to this there are such new emerging subdisciplines as "complete integrable systems", "chaos, synergetics and large-scale order", which are almost impossible to fit into the existing classifica tion schemes. The draw upon widely different sections of mathematics.