By Kenny B. Lipkowitz
ISBN-10: 0470587148
ISBN-13: 9780470587140
ISBN-10: 0470890908
ISBN-13: 9780470890905
This quantity, like these sooner than it, gains chapters through specialists in numerous fields of computational chemistry. Volume 27 covers brittle fracture, molecular targeted simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based infrequent occasion simulations, and knowing metal/metal electric touch conductance from the atomic to continuum scales. additionally integrated is a bankruptcy on occupation possibilities in computational chemistry and an appendix directory the email addresses of greater than 2500 humans in that self-discipline.
FROM stories OF THE SERIES
"Reviews in Computational Chemistry continues to be the main worthwhile connection with equipment and methods in computational chemistry."—JOURNAL OF MOLECULAR pics AND MODELLING
"One can't often do greater than to attempt to discover a suitable article within the hugely winning Reviews in Computational Chemistry. the fundamental philosophy of the editors appears to aid the authors produce chapters which are whole, actual, transparent, and obtainable to experimentalists (in specific) and different nonspecialists (in general)."—JOURNAL OF the yankee CHEMICAL SOCIETYContent:
Chapter 1 Brittle Fracture: From Elasticity concept to Atomistic Simulations (pages 1–83): Stefano Giordano, Alessandro Mattoni and Luciano Colombo
Chapter 2 Dissipative Particle Dynamics (pages 85–110): Igor V. Pivkin, Bruce Caswell and George Em Karniadakisa
Chapter three Trajectory?Based infrequent occasion Simulations (pages 111–210): Peter G. Bolhuis and Christoph Dellago
Chapter four knowing Metal/Metal electric touch Conductance from the Atomic to Continuum Scales (pages 211–252): Douglas L. Irving
Chapter five Molecular designated Simulations of Lipid Bilayers (pages 253–286): Max L. Berkowitz and James T. Kindt
Chapter 6 Semiclassical Bohmian Dynamics (pages 287–368): Sophya Garashchuk, Vitaly Rassolov and Oleg Prezhdo
Chapter 7 clients for profession possibilities in Computational Chemistry (pages 369–394): Donald B. Boyd
Read or Download Reviews in Computational Chemistry, Volume 27 PDF
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Extra info for Reviews in Computational Chemistry, Volume 27
Example text
ESSENTIAL CONTINUUM ELASTICITY THEORY Conceptual Layout The classical theory of elasticity is based on the approximation of continuum medium, which consists of replacing the full set of pointlike atomic masses distributed within a solid body by a continuum distribution of mass. 6 Brittle Fracture: From Elasticity Theory to Atomistic Simulations This approximation is valid when the spatial wavelength of the displacement field (describing the imposed deformation) is much greater than the interatomic distance.
60] indicates that, according to this model, the material should have only one characteristic elastic constant, whereas Eq. [61] implies Microscopic Theory of Elasticity 25 that a universal value of the Poisson ratio should exist independent of the actual physical properties of the material. Triangular Lattice with Two-Body and Three-Body Interactions We now consider a more refined force field, including three-body interactions among nearest neighbors. In this case, we begin by defining a potential function involving three atomic positions r1 , r2 , and r3 .
The elementary step for crack advancement, in fact, is represented by a bond breaking event, whereas the corresponding strain field simply is computed by the prediction of the new atomic coordinates (just after the bond snaps). Similarly, the local stress is computed on each displaced atom so that no singular behavior ever is reached. In this respect, atomistic modeling could be viewed at as a first-principles mechanical theory. Introduction 3 The present chapter mainly is intended as a tutorial introduction to brittle fracture.
Reviews in Computational Chemistry, Volume 27 by Kenny B. Lipkowitz
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