Computational materials: Multi-scale modeling and simulation of nanostructured materials

• Published in: Composites science and technology Vol. 65; no. 15; pp. 2416 - 2434
• Main Authors: Gates, T.S., Odegard, G.M., Frankland, S.J.V., Clancy, T.C.
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.12.2005; Elsevier
• Subjects: Applied sciences; Composites; Computational materials; Continuum mechanics (soil mechanics...); Exact sciences and technology; Forms of application and semi-finished materials; Fundamental areas of phenomenology (including applications); Mechanical properties; Multi-scale modeling; Nanotechnology; Organic polymers; Physicochemistry of polymers; Physics; Polymer industry, paints, wood; Properties and characterization; Solid mechanics; Structural and continuum mechanics; Technology of polymers; Theory and numerical methods; Multi-scale modeling; Computational materials; Nanotechnology; Experimental test; Molecular dynamics method; Nanotube; Theoretical study; Mechanical properties; Polymer; Dispersion reinforced material; Modeling; Composite material; Micromechanics; Finite element method; Atomistic model; Multiscale method; Numerical simulation; Continuum mechanics; Nanocomposite; Property structure relationship; Nanostructured materials
• ISSN: 0266-3538; 1879-1050
• DOI: 10.1016/j.compscitech.2005.06.009

The paper provides details on the current approach to multi-scale modeling and simulation of advanced materials for structural applications. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation are highlighted and discussed.