Does competitive hydrogen bonding induce self-assembly of A-b-B/C blend?

Cuili Zhang, Jinlian Hu, Di Chen, Yong Zhu, Ying Fan, Yan Liu

Research output: Journal article publicationJournal articleAcademic researchpeer-review

7 Citations (Scopus)


A combined theoretical study, density functional theory (DFT) and dissipative particle dynamics (DPD) method, was performed to investigate intrinsic mechanism for self-assembly of poly(styrene)-block-poly(4- vinylpyridine) (PS-b-P4VP) and poly(4,4′-oxydiphenylenepyromellitamic acid) (POAA) blends in both microscopic and mesoscopic scales. The geometric structures, bonding energies and infrared (IR) spectra for the potential hydrogen bonding in the blends were obtained using the Becke-three Lee-Yang-Parr (B3LYP) method, and the morphologies for different blends were investigated by DPD simulations. From the quantum-chemical calculations, the hydrogen bonding between P4VP and POAA chains, and among POAA chains are confirmed. Due to different bonding strength, competitive hydrogen bonding is caused, the hydrogen bonding brought by POAA governs the morphology evolution, from lamellar to sphere. This report provides good understanding for the formation of morphology involved with competitive hydrogen-bonding interactions.
Original languageEnglish
Pages (from-to)4718-4726
Number of pages9
JournalPolymer (United Kingdom)
Issue number21
Publication statusPublished - 28 Sep 2012


  • Combined theoretical study
  • Competitive hydrogen bonding
  • Morphology

ASJC Scopus subject areas

  • Polymers and Plastics
  • Organic Chemistry


Dive into the research topics of 'Does competitive hydrogen bonding induce self-assembly of A-b-B/C blend?'. Together they form a unique fingerprint.

Cite this