Język Polski
English
Published
: 2011-09-30
Hydrogen bonds in camphorsulfonic acid doped polyaniline
Abstract
We conducted a set of computer simulations to explore in details the way polyaniline (PANI) interacts with its dopant molecules like camphorsulfonic acid (CSA) and with solvent like chloroform, m-cresol or a mixture of m-cresol and water. The simulated system was built of a single layer of polyaniline chains in protonated state with attached camphorsulfonic acid ions as dopants. The system of the size above 50 A* was subject to the periodic boundary conditions. All atoms in simulated molecules were assigned to atom types from OPLS-AA force field. However the inter-ring torsion profile for polyaniline in protonated emeraldine state was modified according to the density functional theory simulations. Prepared systems were simulated for 1 ns under the constant temperature (293 K) and constant pressure (1000 hPa) conditions. The results of molecular dynamics simulation exhibit a broad variety of hydrogen bond patterns between PANI-CSA as well as solvent molecules. We observed high probability (36 %) of configurations where single CSA molecule is attached to a PANI chain via a single hydrogen bond. However, the high probability (44 %) of a configuration where single CSA molecule bridges two or more PANI chains via hydrogen bonds was quite unexpected. Our simulations show also that in the presence of solvent, PANI-CSA interaction slightly weakens. Nevertheless, in the case of solvents being able to form hydrogen bonds in which CSA molecule is involved.
Similar Articles
- J. Konieczkowska, E. Schab-Balcerzak, Supramolecular azopolymers based on hydrogen bonds , Polimery: Vol. 60 No. 7-8 (2015)
- W. M. Rzymski, M. Mikrut, J. Magryta, B. Wolska, Curing of acrylonitrile-butadiene rubber with tetraisobutylthiuram disulfide , Polimery: Vol. 50 No. 10 (2005)
- A. Pielesz, A. Gawłowski, J. Fabia, C. Ślusarczyk, E. Sarna, Inhibitors of thermally induced burn incidents – the examinations of the flammability, TGA, SAXS and SEM methods , Polimery: Vol. 62 No. 11-12 (2017)
- T. Kozik, M. Śniechowski, W. Łużny, Challenge and adventure: twenty years of searching for the model structure of the polyaniline/camphorsulfonic acid conducting polymer system leading to an artificial intelligence approach , Polimery: Vol. 62 No. 11-12 (2017)
- Y.-H. Cai, L.-S. Zhao, The interaction of poly(L-lactic acid) and the nucleating agent N,N'-bis(benzoyl) suberic acid dihydrazide , Polimery: Vol. 60 No. 11-12 (2015)
- T. B. Mikenas, V. A. Zakharov, L. G. Echevskaya, M. A. Matsko, Polymerization of ethylene in the presence of hydrogen over supported vanadium-magnesium catalysts , Polimery: Vol. 45 No. 5 (2000)
- Z. Hehn, A. Gawdzik, J. Sajewicz, Effects of butanetetracarboxylic acid and chitosan on the properties of formaldehyde free finish for cotton fabrics , Polimery: Vol. 50 No. 6 (2005)
- Z. Florjańczyk, A. Frydrych, A. Chudzik, K. Rucińska, M. Basamon, Synthesis and characterization of star-shaped copolymers obtained from lactic acid and heterocyclic monomers , Polimery: Vol. 62 No. 4 (2017)
- N. Tudorachi, R. Lipsa, Comparative study on starch modification with lactic acid and poly(lactic acid) , Polimery: Vol. 51 No. 6 (2006)
- M. Śniechowski, T. Kozik, W. Łużny, Effect of solvents on structural anisotropy of polyaniline thin films , Polimery: Vol. 62 No. 11-12 (2017)
You may also start an advanced similarity search for this article.
Details
References
Statistics
Authors
Zasady cytowania
Łużny, W., & Piwowarczyk, K. (2011). Hydrogen bonds in camphorsulfonic acid doped polyaniline. Polimery, 56(9), 652–656. Retrieved from https://polimery.ichp.vot.pl/index.php/p/article/view/955
