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  • Open Access

    ARTICLE

    Materials Modeling from Quantum Mechanics to The Mesoscale

    G. Fitzgerald1, G. Goldbeck-Wood2, P. Kung1, M. Petersen1, L. Subramanian1, J. Wescott2

    CMES-Computer Modeling in Engineering & Sciences, Vol.24, No.2&3, pp. 169-184, 2008, DOI:10.3970/cmes.2008.024.169

    Abstract Molecular modeling has established itself as an important component of applied research in areas such as drug discovery, catalysis, and polymers. Algorithmic improvements to these methods coupled with the increasing speed of computational hardware are making it possible to perform predictive modeling on ever larger systems. Methods are now available that are capable of modeling hundreds of thousands of atoms, and the results can have a significant impact on real-world engineering problems. The article reviews some of the modeling methods currently in use; provides illustrative examples of applications to challenges in sensors, fuel cells, and nanocomposites; and finally discusses prospects… More >

  • Open Access

    ARTICLE

    Multiscale Simulations Using Generalized Interpolation Material Point (GIMP) Method And SAMRAI Parallel Processing

    J. Ma1, H. Lu1, B. Wang1, S. Roy1, R. Hornung2, A. Wissink2, R. Komanduri1,3

    CMES-Computer Modeling in Engineering & Sciences, Vol.8, No.2, pp. 135-152, 2005, DOI:10.3970/cmes.2005.008.135

    Abstract In the simulation of a wide range of mechanics problems including impact/contact/penetration and fracture, the material point method (MPM), Sulsky, Zhou and Shreyer (1995), demonstrated its computational capabilities. To resolve alternating stress sign and instability problems associated with conventional MPM, Bardenhagen and Kober (2004) introduced recently the generalized interpolation material point (GIMP) method and implemented for one-dimensional simulations. In this paper we have extended GIMP to 2D and applied to simulate simple tension and indentation problems. For simulations spanning multiple length scales, based on the continuum mechanics approach, we present a parallel GIMP computational method using the Structured Adaptive Mesh… More >

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