Numerical analysis methods such as FEM and CFD have been in use by Boeing for many years.  Boeing is now using atomistic and quantum level simulations to predict intensive properties of new and existing aerospace materials.   These methods have been adapted to assist in solving issues related to in-service airplane operations and the development of improved materials for future aircraft.  Currently, atomistic MD is used to predict the thermal and mechanical responses of potential polymer candidates for use as sealants, coatings, and matrices in fiber-reinforced composites.  Molecular dynamics is also used to study fluid sensitivity and transport properties of materials.  To investigate the fluid sensitivity of dense polymers, a combination of thermodynamic integration and Widom insertion methods are used to calculate the total chemical potential.  Transport properties such as diffusivity and viscosity can be evaluated with equilibrium MD using Green-Kubo relationships.  Finally, quantum methods are used to predict materials' resistance to UV degradation and to study the reaction mechanisms of epoxy-amine reactions for new polymer development.  Boeing is interested in expanding molecular modelling capabilities to probe materials properties and increase fundamental understanding of materials.

Molecular dynamics and quantum methods probe aerospace materials

244th National Meeting (2012)

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