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PreprintCC BYChemRxiv

Atomic-level visualization of local tacticity and steric structures of polymer chains

  • Tomohiro Miyata1
  • Yoshiaki Kawagoe2
  • Raita Goseki3
  • Tomonaga Okabe4
  • Takashi Ishizone5
  • Hiroshi Jinnai1
5 affiliations
  1. 1Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi, Japan, 980-8577
  2. 2Institute for Green Goals Initiative, Tohoku University, 6-6 Aramaki Aza Aoba, Aoba-ku, Sendai, Miyagi, Japan, 980-8579
  3. 3School of Advanced Engineering, Kogakuin University, 2665-1 Nakano, Hachioji, Tokyo, Japan, 192-0015
  4. 4Graduate School of Engineering, Tohoku University, 6-6 Aramaki Aza Aoba, Aoba-ku, Sendai, Miyagi, Japan, 980-8579
  5. 5Department of Chemical Science and Engineering, Institute of Science Tokyo, 2-12-1 Ookayama, Meguro-ku, Tokyo, Japan, 152-8522
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Abstract

Since Staudinger's demonstration of the macromolecular concept a century ago, polymer science has been built upon the fundamental concept of chain configuration and conformation, which primarily determine polymer properties at both molecular and macroscopic levels. However, direct atomic-level visualization of individual polymer chains has remained a challenge, leaving the fundamental question of how local chain configuration/conformation are involved in the preferred overall chain morphology experimentally unexplored. Here, we present a novel approach combining atomic-resolution scanning transmission electron microscopy, molecular mechanics simulation, and a genetic algorithm to determine the atomic-level structures of single polymer chains. This hybrid experimental-computational method successfully visualizes both the local stereochemical configuration, i.e., tacticity, and backbone conformations (dihedral angles) of a single chain adsorbed on a substrate at the atomic level. Significantly, we demonstrate experimentally that chain shapes result from a balance between intrinsic local conformational energy, influenced by local tacticity, and extrinsic environmental factors, including substrate adsorption energy and surface geometric constraints. Our approach extends fundamental experimental insights into single-chain physics, enabling the rational design of polymeric materials with more precisely controlled molecular architectures.

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Cite

BibTeXRIS
BibTeX
@misc{miyata2026atomiclevel,
  title = {{Atomic-level visualization of local tacticity and steric structures of polymer chains}},
  author = {Tomohiro Miyata and Yoshiaki Kawagoe and Raita Goseki and Tomonaga Okabe and Takashi Ishizone and Hiroshi Jinnai},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010527/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010527/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Atomic-level visualization of local tacticity and steric structures of polymer chains
AU  - Tomohiro Miyata
AU  - Yoshiaki Kawagoe
AU  - Raita Goseki
AU  - Tomonaga Okabe
AU  - Takashi Ishizone
AU  - Hiroshi Jinnai
PY  - 2026
DA  - 2026/10/15
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010527/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010527/v1
AB  - Since Staudinger's demonstration of the macromolecular concept a century ago, polymer science has been built upon the fundamental concept of chain configuration and conformation, which primarily determine polymer properties at both molecular and macroscopic levels. However, direct atomic-level visualization of individual polymer chains has remained a challenge, leaving the fundamental question of how local chain configuration/conformation are involved in the preferred overall chain morphology experimentally unexplored. Here, we present a novel approach combining atomic-resolution scanning transmission electron microscopy, molecular mechanics simulation, and a genetic algorithm to determine the atomic-level structures of single polymer chains. This hybrid experimental-computational method successfully visualizes both the local stereochemical configuration, i.e., tacticity, and backbone conformations (dihedral angles) of a single chain adsorbed on a substrate at the atomic level. Significantly, we demonstrate experimentally that chain shapes result from a balance between intrinsic local conformational energy, influenced by local tacticity, and extrinsic environmental factors, including substrate adsorption energy and surface geometric constraints. Our approach extends fundamental experimental insights into single-chain physics, enabling the rational design of polymeric materials with more precisely controlled molecular architectures.
ER  -