Combined molecular dynamics and dft simulation study of the molecular and polymer properties of catechol-based cyclic oligomer of polyether

HIGHLIGHTS

  • who: Ether, Ketone and Pradeep R., Varadwaj from the Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) have published the paper: Combined Molecular Dynamics and DFT Simulation Study of the Molecular and Polymer Properties of Catechol-Based Cyclic Oligomer of Polyether, in the Journal: (JOURNAL)
  • what: The authors report the theoretically simulated molecular and polymer properties of o-PEEK, including the electronic structure, intra- and inter-molecular bonding topologies, density, lattice constant, glass transition temperature, and coefficient of thermal expansion. The aim of the study is to demonstrate whether Molecular Dynamics . . .

     

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