Multiscale Modeling: From Atoms to Devices by Pedro Derosa, Tahir Cagin

By Pedro Derosa, Tahir Cagin

While the appropriate positive aspects and houses of nanosystems inevitably rely on nanoscopic info, their functionality is living within the macroscopic international. To rationally improve and effectively are expecting functionality of those platforms we needs to take on difficulties the place a number of size and time scales are coupled. instead of forcing a unmarried modeling method of are expecting an occasion it was once now not designed for, a brand new paradigm has to be hired: multiscale modeling.

A remarkable strategy to a pervasive challenge, Multiscale Modeling: From Atoms to Devices bargains a couple of techniques for which a couple of scale is explicitly thought of. It offers a number of choices, from coarse-graining sampling of the atomic and mesoscale to Monte Carlo- and thermodynamic-based types that permit sampling of more and more huge scales as much as multiscale versions in a position to describe complete devices.

Beginning with universal suggestions for coarse-graining, the publication discusses their theoretical historical past, benefits, and obstacles. It examines the application-dependent parameterization features of coarse-graining besides the "finer-trains-coarser" multiscale method and describes 3 conscientiously chosen examples within which the parameterization, even though in keeping with an identical ideas, relies on the particular application.

The publication considers using ab initio and density sensible concept to acquire parameters wanted for better scale types, the choice use of density sensible thought parameters in a Monte Carlo process, and using ab initio and density practical idea because the atomistic approach underlying the calculation of thermodynamics houses of alloy part stability.

Highlighting probably the most difficult projects for multiscale modelers, Multiscale Modeling: From Atoms to Devices additionally offers modeling for nanocomposite fabrics utilizing the embedded fiber finite aspect approach (EFFEM). It emphasizes an ensemble Monte Carlo way to excessive field-charge delivery difficulties and demonstrates the sensible software of recent many-body quantum theories.

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Multiscale Modeling: From Atoms to Devices

Whereas the appropriate positive aspects and homes of nanosystems unavoidably depend upon nanoscopic info, their functionality is living within the macroscopic global. To rationally increase and properly expect functionality of those structures we needs to take on difficulties the place a number of size and time scales are coupled. instead of forcing a unmarried modeling method of are expecting an occasion it was once now not designed for, a brand new paradigm needs to be hired: multiscale modeling.

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Extra resources for Multiscale Modeling: From Atoms to Devices

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Keten, and T. Ackbarow. 2008. Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture. Progress in Materials Science 53:1101–1241. 3. Espinosa, H. , et al. 2009. Merger of structure and material in nacre and bone— Perspectives on de novo biomimetic materials. Progress in Materials Science 54:1059–1100. 4. Buehler, M. J. and Y. C. Yung. 2009. Deformation and failure of protein materials in physiologically extreme conditions and disease. Nature Materials 8(3):175–188.

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