Scientific Modeling and Simulations

by Yip, Sidney; De La Rubia, Tomas Diaz

• ISBN13: 9781402097409
• ISBN10: 1402097409
• Format: Hardcover
• Copyright: 2009-06-03
• Publisher: Springer Verlag

Summary

The conceptualization of a problem (modeling) and the computational solution of this problem (simulation), is the foundation of Computational Science. This coupled endeavor is unique in several respects. It allows practically any complex system to be analyzed with predictive capability by invoking the multiscale paradigm'”linking unit-process models at lower length (or time) scales where fundamental principles have been established to calculations at the system level. The community of multiscale materials modeling has evolved into a multidisciplinary group with a number of identified problem areas of interest. Sidney Yip and Tomas Diaz De La Rubia, the editors of this volume, have gathered 18 contributions that showcase the conceptual advantages of modeling which, coupled with the unprecedented computing power through simulations, allow scientists to tackle the formibable problems of our society, such as the search for hydrocarbons, understanding the structure of a virus, or the intersection between simulations and real data in extreme environments. Scientific Modeling and Simulations advocates the scientific virtues of modeling and simulation, and also encourages the cross fertilization between communities, exploitations of high-performance computing, and experiment-simulation synergies.The contents of this book are reprinted from Scientific Modeling and Simulations, Vol 15, No. 1-3, 2008.

Table of Contents

Advocacy of computational science (Editors' preface)	p. 1
A retrospective on the journal of computer-aided materials design (JCAD), 1993-2007	p. 3
Extrapolative procedures in modelling and simulations: the role of instabilities	p. 5
Characteristic quantities and dimensional analysis	p. 21
Accuracy of models	p. 41
Multiscale simulations of complex systems: computation meets reality	p. 59
Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales	p. 67
Tight-binding Hamiltonian from first-principles calculations	p. 81
Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials	p. 97
First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice	p. 123
Direct comparison between experiments and computations at the atomic length scale: a case study of graphene	p. 143
Shocked materials at the intersection of experiment and simulation	p. 159
Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates	p. 187
Concurrent design of hierarchical materials and structures	p. 207
Enthalpy landscapes and the glass transition	p. 241
Advanced modulation formats for fiber optic communication systems	p. 283
Computational challenges in the search for and production of hydrocarbons	p. 313
Microscopic mechanics of biomolecules in living cells	p. 339
Enveloped viruses understood via multiscale simulation: computer-aided vaccine design	p. 363
Computational modeling of brain tumors: discrete, continuum or hybrid?	p. 381
Table of Contents provided by Ingram. All Rights Reserved.