|Name||Mr. Dylan Anstine|
|Organization||University of Florida|
APPLICATION OF UNIAXIAL TENSILE STRAIN ON STIFF POLYMERS: PMMA AND PIM-1
Dylan Anstine1, Michael E. Fortunato2, and Coray M. Colina1,2
1Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611
Atomistic modeling and computational understanding of mechanical behavior is essential to the fundamental understanding of amorphous polymeric materials. In this study, Poly(methyl metacrylate) (PMMA) and a polymer of intrinsic microporosity (PIM-1) were examined within the elastic region through non-equilibrium molecular dynamics simulations. Engineering stresses resulting from the application of uniaxial tensile strain were calculated to determine elastic moduli. PMMA samples of approximately 50,000 atoms were synthesized in silico using a low-density random walk methodology implemented in pysimm, a new open source python software package for molecular systems. A molecular dynamics algorithm, Polymatic, was used in the synthesis of PIM-1 samples of approximately 52,000 atoms. The results of this work display the capabilities of molecular dynamics simulations on the determination of the Young’s modulus for two stiff amorphous polymers. Additionally, the data presented provides insight into appropriate methodologies for deriving mechanical properties of polymeric samples from large-box atomistic simulations.
 M. E. Fortunato, C. M. Colina, pysimm: A python package for simulation of molecular systems, SoftwareX, 6: pp. 7-12, 2017.