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Peer-reviewedCC BY 4.0Molecules

First-Principles Research on Hard Segment Regulation of Field-Induced Charge Transfer in Polyaniline-Grafted Polyurethane Copolymers

  • Qi Wang1,2
  • Zhiyi Pang3,4
  • Yi Li4
  • Ming Yang1
  • Shangshi Huang2
4 affiliations
  1. 1University Engineering Research Center of Advanced Technologies and Materials Applicated in Transportation, College of Traffic and Transportation, Nanning University, Nanning 530200, China
  2. 2State Key Laboratory of Power System, Department of Electrical Engineering, Tsinghua University, Beijing 100084, China
  3. 3Faculty of Intelligent Manufacturing, Nanning University, Nanning 530200, China
  4. 4School of Electrical Engineering, Guangxi University, Nanning 530004, China
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Abstract

Lightning strikes pose an increasing threat to wind turbine blades, whose insulating GFRP laminates and polyurethane coatings accumulate surface charge with no dissipation pathway. Polyaniline-grafted polyurethane (PANI-PU) copolymers are being explored as conductive coating materials that dissipate charge under high electric fields. This research used density functional theory to compare three graft copolymers differing only in the diisocyanate hard segment, HDI, HMDI and IPDI, under a static field up to 205.7 kV/mm along the backbone with all other conditions identical. The response was analysed by Bader charge partitioning, differential charge density, orbital energetics and surface potential. HMDI-PANI transfers the largest net charge, 0.75 e, keeps its PU hydrogens near neutral at 0.10 e, spreads charge most diffusely with an index of 122.6, and shows the largest gap narrowing, 0.92 eV. HDI-PANI polarizes twelve free C-H bonds, raises its polarizability by 4.0 a.u. while its dipole falls by 0.25 D, and narrows its gap from 2.19 to 1.66 eV. IPDI-PANI reorients its methyl groups, giving the largest polarizability increase, 9.0 a.u., and dipole enhancement, 1.29 D, without a matching gain in transfer, 0.68 e. These results identify the dicyclohexylmethane hard segment as the architecture maximizing transfer efficiency, providing a molecular-level design basis for conductive graft copolymer coatings.

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Cite

BibTeXRIS
BibTeX
@article{wang2026firstprinciples,
  title = {{First-Principles Research on Hard Segment Regulation of Field-Induced Charge Transfer in Polyaniline-Grafted Polyurethane Copolymers}},
  author = {Qi Wang and Zhiyi Pang and Yi Li and Ming Yang and Shangshi Huang},
  journal = {Molecules},
  year = {2026},
  month = oct,
  doi = {10.3390/molecules31203751},
  url = {https://www.mdpi.com/1420-3049/31/20/3751},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - First-Principles Research on Hard Segment Regulation of Field-Induced Charge Transfer in Polyaniline-Grafted Polyurethane Copolymers
AU  - Qi Wang
AU  - Zhiyi Pang
AU  - Yi Li
AU  - Ming Yang
AU  - Shangshi Huang
PY  - 2026
DA  - 2026/10/01
JO  - Molecules
DO  - 10.3390/molecules31203751
UR  - https://www.mdpi.com/1420-3049/31/20/3751
AB  - Lightning strikes pose an increasing threat to wind turbine blades, whose insulating GFRP laminates and polyurethane coatings accumulate surface charge with no dissipation pathway. Polyaniline-grafted polyurethane (PANI-PU) copolymers are being explored as conductive coating materials that dissipate charge under high electric fields. This research used density functional theory to compare three graft copolymers differing only in the diisocyanate hard segment, HDI, HMDI and IPDI, under a static field up to 205.7 kV/mm along the backbone with all other conditions identical. The response was analysed by Bader charge partitioning, differential charge density, orbital energetics and surface potential. HMDI-PANI transfers the largest net charge, 0.75 e, keeps its PU hydrogens near neutral at 0.10 e, spreads charge most diffusely with an index of 122.6, and shows the largest gap narrowing, 0.92 eV. HDI-PANI polarizes twelve free C-H bonds, raises its polarizability by 4.0 a.u. while its dipole falls by 0.25 D, and narrows its gap from 2.19 to 1.66 eV. IPDI-PANI reorients its methyl groups, giving the largest polarizability increase, 9.0 a.u., and dipole enhancement, 1.29 D, without a matching gain in transfer, 0.68 e. These results identify the dicyclohexylmethane hard segment as the architecture maximizing transfer efficiency, providing a molecular-level design basis for conductive graft copolymer coatings.
SN  - 1420-3049
ER  -