04895nam a22005415i 4500001001800000003000900018005001700027007001500044008004100059020003700100024003500137050001200172072001600184072002300200082001400223245011400237264004600351300003300397336002600430337002600456338003600482347002400518490007700542505152400619520143002143650001303573650004103586650002503627650002603652650002503678650002903703650001303732650004103745650005903786650002903845650004303874650004503917700002603962700004003988710003404028773002004062776003604082830007704118856004804195912001404243999001904257952007704276978-1-4020-9741-6DE-He21320180115171454.0cr nn 008mamaa100407s2009 ne | s |||| 0|eng d a97814020974169978-1-4020-9741-67 a10.1007/978-1-4020-9741-62doi 4aQC1-999 7aPHU2bicssc 7aSCI0400002bisacsh04a530.122310aScientific Modeling and Simulationsh[electronic resource] /cedited by Sidney Yip, Tomás Diaz de la Rubia. 1aDordrecht :bSpringer Netherlands,c2009. aVI, 402 p.bonline resource. atextbtxt2rdacontent acomputerbc2rdamedia aonline resourcebcr2rdacarrier atext filebPDF2rda1 aLecture Notes in Computational Science and Engineering,x1439-7358 ;v680 aScientific Modeling and Simulations -- A retrospective on the journal of computer-aided materials design (JCAD), 1993–2007 -- Extrapolative procedures in modelling and simulations: the role of instabilities -- Characteristic quantities and dimensional analysis -- Accuracy of models -- Multiscale simulations of complex systems: computation meets reality -- Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales -- Tight-binding Hamiltonian from first-principles calculations -- Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials -- First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice -- Direct comparison between experiments and computations at the atomic length scale: a case study of graphene -- Shocked materials at the intersection of experiment and simulation -- Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates -- Concurrent design of hierarchical materials and structures -- Enthalpy landscapes and the glass transition -- Advanced modulation formats for fiber optic communication systems -- Computational challenges in the search for and production of hydrocarbons -- Microscopic mechanics of biomolecules in living cells -- Enveloped viruses understood via multiscale simulation: computer-aided vaccine design -- Computational modeling of brain tumors: discrete, continuum or hybrid?. aThe 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 were previously published in Scientific Modeling and Simulations, Vol 15, No. 1-3, 2008. 0aPhysics. 0aChemistry, Physical and theoretical. 0aComputer simulation. 0aComputer mathematics. 0aApplied mathematics. 0aEngineering mathematics.14aPhysics.24aNumerical and Computational Physics.24aAppl.Mathematics/Computational Methods of Engineering.24aSimulation and Modeling.24aComputational Science and Engineering.24aTheoretical and Computational Chemistry.1 aYip, Sidney.eeditor.1 aRubia, Tomás Diaz de la.eeditor.2 aSpringerLink (Online service)0 tSpringer eBooks08iPrinted edition:z9781402097409 0aLecture Notes in Computational Science and Engineering,x1439-7358 ;v6840uhttp://dx.doi.org/10.1007/978-1-4020-9741-6 aZDB-2-SMA c370222d370222 001040708EBookaelibbelibd2018-01-15r2018-01-15w2018-01-15yEBOOK