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Using Computation for Composite Matrix Development

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Using Computation for Composite Matrix Development


Historically composite materials have been developed empirically rather than taking advantage of a relation between the macroscopic design-related mechanical performance metrics and the constituent material intrinsic atomic or molecular structure.  Using computational techniques in a “virtual laboratory” sense would facilitate a more rapid development cycle and allow for increased interrogation of candidate materials. The method discussed is hierarchical rather than concurrent multi-scale simulation and relies on continuum analysis concept referred to as “Onset Theory” to provide the macroscopic guidance for the chemical simulation. This continuum method utilizes the deformation modes of dilatation and/or distortion and has been shown to provide insight into polymer behavior that can be related to microscopic interactions controlled by various bonded and non-bonded forces. The condensed matter physics insight into how deformation is influenced by these intra and intermolecular forces will be shown to be exploitable for matrix formulation purposes. We will show that computational tools such as Molecular Dynamics (MD) can be used as virtual formulation and with an appropriate protocol will yield results suitable for decisions leading to focused experiments and eventual composite evaluation demonstrating a performance improvement.


Authors: Stephen Christensen*, Thomas J.L. Mustard, Mathew D. Halls


Conference: CAMX 2016 – Anaheim


SKU/Code: TP16-0094


Pages: 11

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