The investigation of PET through molecular dynamics simulation in the Computational Materials Research Group at the University of Tennessee is an ongoing research effort. In the Chemical and Biomolecular Engineering Department, the team includes Dr. David Keffer, Dr. Simi Petrovan, Dr. Don Nicholson (ORNL) and Qifei Wang (a Ph.D. student).

The images on these pages were created by Qifei Wang. The JavaScript code JSMol is used to view and interact with these structures. Older browsers are directed to an archival version of the site, using the Chime plug-in. In 2014, Eleanor Leffler at the University of Tennessee updated these pages from Chime to JSMol.

• BHET: 1,4-Benzenedicarboxylic acid, 1,4-bis(2-hydroxyethyl) ester
• molecular formula C₁₂H₁₄O₆
• CAS # 959-26-2
• isolated BHET molecule (xyz file)
  
• system of BHET molecules (xyz file)
  

• PET dimer (PET with 2 monomeric units)
• molecular formula C₂₂H₂₂O₁₀
• isolated dimer molecule (xyz file)
  
• system of dimer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of dimer molecules at 0.13 kPa (xyz file)
  

• PET trimer (PET with 3 monomeric units)
• molecular formula C₃₂H₃₀O₁₄
• isolated trimer molecule (xyz file)
  
• system of trimer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of trimer molecules at 0.13 kPa (xyz file)
  

• PET tetramer (PET with 4 monomeric units)
• molecular formula C₄₂H₃₈O₁₈
• isolated tetramer molecule (xyz file)
  
• system of tetramer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of tetramer molecules at 0.13 kPa (xyz file)
  

• PET hexamer (PET with 6 monomeric units)
• molecular formula C₆₂H₅₄O₂₆
• isolated hexamer molecule (xyz file)
  
• system of hexamer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of hexamer molecules at 0.13 kPa (xyz file)
  
• isolated hexamer molecule with coarse grained beads at 0.13 kPa (xyz file)
  

• PET octamer (PET with 8 monomeric units)
• molecular formula C₈₂H₇₀O₃₄
• isolated octamer molecule (xyz file)
  
• system of octamer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of octamer molecules at 0.13 kPa (xyz file)
  
• isolated octamer molecule with coarse grained beads at 0.13 kPa (xyz file)
  

• PET decamer (PET with 10 monomeric units)
• molecular formula C₁₀₂H₈₆O₄₂
• isolated decamer molecule (xyz file)
  
• system of decamer molecules at 0.13 kPa (xyz file)
  
• isolated molecules from system of decamer molecules at 0.13 kPa (xyz file)
  
• isolated decamer molecule with coarse grained beads at 0.13 kPa (xyz file)
  

• Coarse-grained PET decamer (PET with 10 monomeric units)
• molecular formula B₁₁A₁₀
• system of decamer molecules at 0.13 kPa (PDB file)
  
• isolated molecules from system of decamer molecules at 0.13 kPa (PDB file)
  

• Coarse-grained PET with DP = 20 (PET with 20 monomeric units)
• molecular formula B₂₁A₂₀
• system of DP = 20 molecules at 0.13 kPa (PDB file)
  
• isolated molecules from system of DP = 20 molecules at 0.13 kPa (PDB file)
  

• Coarse-grained PET with DP = 30 (PET with 30 monomeric units)
• molecular formula B₃₁A₃₀
• system of DP = 30 molecules at 0.13 kPa (PDB file)
  
• isolated molecules from system of DP = 30 molecules at 0.13 kPa (PDB file)
  

• Coarse-grained PET with DP = 40 (PET with 40 monomeric units)
• molecular formula B₄₁A₄₀
• system of DP = 40 molecules at 0.13 kPa (PDB file)
  
• isolated molecules from system of DP = 40 molecules at 0.13 kPa (PDB file)
  

• Coarse-grained PET with DP = 50 (PET with 50 monomeric units)
• molecular formula B₅₁A₅₀
• system of DP = 50 molecules at 0.13 kPa (PDB file)
  
• isolated molecules from system of DP = 50 molecules at 0.13 kPa (PDB file)