Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory
Zongwei Huang, Bradley S. Harris, Slater T. Bakenhaster, Roshan Khatri, Margaret S. Cheung, Barry D. Dunietz, Marcel D. Baer, Eitan Geva · 2026
Read Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory by Zongwei Huang, Bradley S. Harris, Slater T. Bakenhaster, Roshan Khatri, Margaret S. Cheung, Barry D. Dunietz, Marcel D. Baer, Eitan Geva (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/PMC13472126.txt.
Description
Huang and colleagues built a computing framework in 2026 to predict how fast electric charge hops through peptoids, short chain-like molecules that can be programmed to fold and stack in set patterns. Soft solar materials need such charge movement to work, but their constant flexing makes rates hard to foresee. The test system carried iron-porphyrin units, ring-shaped groups that give or take electrons.
The framework joins atom-level motion simulations with quantum calculations and a standard rate rule, with no values tuned to the test system. Predicted hopping rates swung by several orders of magnitude, meaning thousands of times over, as the chains changed shape. The swing traced back to how strongly the iron-porphyrin pairs linked electronically, which depended on their spacing and facing. The authors offer the method as a general way to link a soft material's structure to its charge flow for solar design.
Catalog record
| CREATOR | Zongwei Huang, Bradley S. Harris, Slater T. Bakenhaster, Roshan Khatri, Margaret S. Cheung, Barry D. Dunietz, Marcel D. Baer, Eitan Geva |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 51 KB |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |