Structural and Mechanical Properties of Ionic Di-Block Copolymers via a Molecular Dynamics Approach

Details

• Personal Author:
  Fu Y ; Ma M
• Description:
  Polymerized ionic copolymers have recently evolved as a new class of materials to overcome the limited range of mechanical properties of ionic homopolymers. In this paper, we investigate the structural and mechanical properties of charged ionic homopolymers and di-block copolymers, while using coarse-grained molecular dynamics simulation. Tensile and compressive deformation are applied to the homopolymers and copolymers in the glassy state. The effect of charge ratio and loading direction on the stress-strain behavior are studied. It is found that the electrostatic interactions among charged pairs play major roles, as evidenced by increased Young's modulus and yield strength with charge ratio. Increased charge ratio lead to enhanced stress contribution from both bonding and pairwise (Van der Waals + coulombic) interaction. The increase in the gyration of the radius is observed with increasing charge ratio in homopolymers, yet a reversed tendency is observed in copolymers. Introduced charge pairs leads to an increased randomness in the segmental orientation in copolymers. [Description provided by NIOSH]
• Subjects:
  Behavior Occupational Health Polymers Safety
• Keywords:
  Anisotropy Author Keywords: Ionic Block Copolymer Mechanical Properties Mechanical Property Molecular Dynamics Simulation Molecular Structure Polymerization Simulation Methods Stress
• ISSN:
  2073-4360
• Document Type:
  Text
• Funding:
  Grant
• Genre:
  Journal Article
• Place as Subject:
  Ohio ; OSHA Region 5
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Volume:
  11
• Issue:
  10
• NIOSHTIC Number:
  nn:20057305
• Citation:
  Polymers 2019 Sep; 11(10):1546
• Contact Point Address:
  Yao Fu, Department of Aerospace Engineering and Engineering Mechanics, University of Cincinnati, Cincinnati, OH 45221
• Email:
  fuyaoimrcas@gmail.com
• Federal Fiscal Year:
  2019
• Performing Organization:
  University of Cincinnati
• Peer Reviewed:
  True
• Start Date:
  20050701
• Source Full Name:
  Polymers
• End Date:
  20260630
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:e162cde38c169434af1acdf0bc78fde29663ff0692f5772c2090fc9f49731ee3287b433bbc86db2ff307eda81d6c05901eb1fb0979ed55c631642acf57e2b784
• Download URL:
  https://stacks.cdc.gov/view/cdc/214700/cdc_214700_DS1.pdf
• File Type:
  [PDF - 1.73 MB ]