OBJECTIVES

• Develop molecular models of Kevlar, Ultra High Molecular Weight Polyethylene (UHMWPE), Silica-Water-Silane system, and Carbon Nanotube (CNT) springs using various modeling software
• Use ArgusLab and other molecular modeling tools to develop polymers and molecular systems with optimized structures
• Develop Python and MATLAB codes to create large-scale models

MOLECULAR SIMULATION & MOLECULAR MODELING

• Simulation to study the physical movements of atoms and molecules under external excitations
• Atomic positions determined by solving the Equation of Motion
• Arguslab used to relax structure by energy optimization calculations
• Packmol, Python, and MATLAB used to extend unit cell to form chains and sheets

MODELING OF KEVLAR

• Kevlar is para-aramid synthetic fiber composed of phenylene rings, amide linkages
• Kevlar has superb strength, modulus, toughness, thermal stability
• Kevlar is used in body and vehicle armor, aircraft fuselage, high performance sporting equipment

MODELING OF UHMWPE

MODELING OF SILICA-WATER-SILANE

MODELING OF CNT SPRINGS

SUMMARY AND PATH FORWARD

• Various polymers were modeled using molecular modeling techniques
• Algorithms were developed to create large-scale systems
• Path Forward: Develop silica-water-epoxy-amine system and run MD simulations for CNT spring compression

ACKNOWLEDGEMENTS

• This work is supported by the ARL CRA-MEDE Program