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Crystal Structures and Properties of Nylon Polymers from Theory
Abstract
A complete force field (MSXX) for simulation of all nylon polymers is derived from ab initio quantum calculations. Special emphasis is given to the accuracy of the hydrogen bond potential for the amide unit and the torsional potential between the peptide and alkane fragments. The MSXX force field was used to predict the structures, moduli, and detailed geometries of all nine nylons for which there are experimental crystal data plus one other. For nylon-(2 n ) with 2 n ≤ 6, the α crystal structure (with all-trans CH 2 chains nearly coplanar with the hydrogen bonding plane) is more stable, while for 2 n > 6, γ (with the alkane plane twisted by 70°) is more stable. This change results from the increased importance of methylene packing interactions over H bonds for larger 2 n . We find the highest Young's modulus for nylon-7.
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Cited by
Ferroelectric Polymers and Their Energy‐Related Applications
Li, Q., & Wang, Q. (2016) · Macromolecular Chemistry and Physics · doi:10.1002/macp.201500503 · Cited by 256
Chen, Y.-H., Ranganathan, P., Lee, Y.-H., & Rwei, S.-P. (2021) · ACS Sustainable Chemistry & Engineering · doi:10.1021/acssuschemeng.0c08242 · Cited by 46
Metadata
- Authors
- Dasgupta, S., Hammond, W. B., & Goddard, W. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 118
- Issue
- 49
- Pages
- 12291-12301
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W1994269973
- Cited by
- 264
- References
- 0
- FWCI
- 6.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Crystal Structures and Properties of Nylon Polymers from Theory. https://app.cochat.ai/papers/10.1021/ja944125d
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- Dasgupta, S., Hammond, W. B., & Goddard, W. A. (1996). Crystal Structures and Properties of Nylon Polymers from Theory. Journal of the American Chemical Society. https://doi.org/10.1021/ja944125d
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