Towards Continuum Modeling from Atomistic Principles
George Fitzgerald, Michael Doyle
The International Conference on Computational & Experimental Engineering and Sciences, Vol.17, No.1, pp. 1-2, 2011, DOI:10.3970/icces.2011.017.001
Abstract Molecular modeling can provide a detailed understanding of structures, properties, and processes for materials as diverse as organic molecules, polymer blends, or alloys. Yet, these methods have generally been restricted to length scales of 100 nm and time scales of 10-6 seconds, which limits their usefulness for research problems on the engineering scale. In this work, we discuss several approaches for extending their domain of applicability to the macro-scale.
Enhancements to atomistic modeling methods make it possible to apply accurate atomistic models to problems in electronics materials, alloys, and polymers. Statistical methods such as Quantitative Structure-Activity More >