Example Data of Polymers and Their Computed Property from MD Simulations
- Citation Author(s):
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Hiroto Yokoyama (The University of Tokyo)
- Submitted by:
- Yokoyama Hiroto
- Last updated:
- DOI:
- 10.21227/23n8-5y03
- Data Format:
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Abstract
Through large-scale molecular dynamics simulations, we have obtained computational data for over 5,500 different polymers. This dataset focuses on the density of each polymer, and also includes information on molecular weight and the number of electrons per atom.
Instructions:
The smiles strings represent the repeating units of the polymers. "Ne/Na" represents the number of electrons per atom. The molecular weight and the number of electrons per atom were obtained for the repeat unit structure terminated with a CH₃ group.
