Open Access

ARTICLE

Materials Modeling from Quantum Mechanics to The Mesoscale

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

1 Accelrys, Inc., 10188 Telesis Ct., San Diego, CA 92121,USA
2 Accelrys, Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, England

Computer Modeling in Engineering & Sciences 2008, 24(2&3), 169-184. https://doi.org/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 for future modeling approaches.

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