SOME ASPECTS OF THERMODYNAMIC PROPERTIES OF ETHYLENIMINE AND ETHYLENE GLYCOL LINEAR POLYMERS

R. D. PAŞCA; T. A. BEU

doi:10.24193/subbphys.2019.09

Authors

R. D. PAŞCA Department of Biomolecular Physics, Faculty of Physics, Babeş-Bolyai University, Cluj-Napoca, M. Kogalniceanu str., no1, 400028, Romania; Department of Molecular and Biomolecular Physics, National Institute for Research and Development of Isotopic and Molecular Technologies, Donath str., no 67-103, Cluj-Napoca, 400293, Romania. roxana.pasca@ubbcluj.ro https://orcid.org/0000-0002-2204-1861
T. A. BEU Department of Biomolecular Physics, Faculty of Physics, Babeş-Bolyai University, Cluj-Napoca, M. Kogalniceanu str., no1, 400028, Romania. titus.beu@phys.ubbcluj.ro https://orcid.org/0000-0002-2924-8988

DOI:

https://doi.org/10.24193/subbphys.2019.09

Keywords:

Thermodynamics, functions of state, biopolymers, PEI, PEG.

Abstract

The two biopolymers, namely polyethy-lenimine (PEI) and polyethylene glycol (PEG) in linear configurations, with a different range of polymerization, containing between 3 and 25 repeat units, have been studied by means of 3 functions of state: enthalpy, entropy and Gibbs free energy in standard conditions, using density functional (DFT) calculations. The preliminary data show that the stability of the two polymers decreases with the increasing of their degree of polymerization, namely with the increasing of their chain length.

References

O. Yemul, T. Imae, Colloid Polym. Sci., 286, 747 (2008).

A.C. French, A.L. Thompson, B.G. Davis, Angew. Chem. Int. Ed., 48, 1248 (2009).

L. Avadiar, Y. K. Leong, A. Fourie, Powder Technol., 254, 364 (2014).

T. A. Beu, A. E. Ailenei, A. Farcaş, J. Comput. Chem., 39, 2564 (2018).

T. A. Beu, A. Farcaş, J. Comput. Chem., 38, 2335 (2017).

J. M. Harris (editor), „Poly (ethylene glycol) Chemistry. Biotechnical and Biomedical Applications”, Plenum Publ.Co., New York, 1992.

J. M. Harris, R. B. Chess, Nat. Rev. Drug Discov., 2, 214 (2003).

F. Kreppel, S. Kochanek, Mol. Ther., 16, 16 (2007).

Z. Chen, M. Deng, Y. Chen, G. He, M. Wu, J. Wang, J. Membr. Sci., 235, 73, (2004).

L. Wagberg, Nord. Pulp Paper Res. J., 15, 586 (2000).

S. Satyapal, T. Filburn, J. Trela, J. Strange, Energy Fuels, 15, 250 (2001).

A. Akinc, M. Thomas, A.M. Klibanov, R. Langer, J. Gene Med., 7, 657 (2004).

H. Lee, R. M. Venable, A. D. MacKerrel Jr., R. W. Pastor, Biophys. J., 95, 1590 (2008).

B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus, J. Comput. Chem., 4, 187 (1983).

L. Saiz, J. A. Padro, E. Guardia, J. Chem. Phys., 114, 3187 (2001).

A. Kaiser, O. Ismailova, A. Koskela, S. E. Huber, M. Ritter, B. Cosenza, W. Benger, R. Nazmutdinov, M. l. Probst, J. Mol. Liq., 189, 2 (2014).

A. Bunker, Phys. Procedia, 34, 24 ( 2012).

R. W. A. Franco, C. A. Brasil, G. L. Mantovani, E. R. de Azevedo, T. J. Bonagamba, Materials, 6, 47, (2013).

F. M. Sannaningannavar, S. N. Patil, B. S. Navati, R. M. Melavanki, N. H. Ayachit, Polym. Bull., 70, 3171 (2013).

C. Kumar Choudhury, S. Roy, Soft Matter, 9, 2269 (2013).

M. J. Al-Marri, K. Al-Saad, M. A. Saad, D. J. Cortes, M. M. Khader, J. Phys. Chem. Biophys., 7, 1 (2017).

J. D. Ziebarth, Y. M. Wang, Biomacromolecules, 11, 29 (2010).

X. Shen, H. Du, R. H. Mullins, R. R. Kommalapati, Energy Technol., 5, 822 (2017).

B. Lakard, G. Herlem, B. Fahys B., J. Mol. Struct. (Theochem), 593(1-3), 133 (2002).

B. Lakard, G. Herlem, S. Lakard, B. Fahys, J. Mol. Struct. (Theochem), 638, 177 (2003).

B. Lakard, G. Herlem, M. Herlem, A. Etcheberry, J. Morvan, B. Fahys, Surf. Sci., 502-503, 296 (2002).

S. Lakard, G. Herlem, B. Lakard, B. Fahys, J. Mol. Struct. (Theochem), 685, 83 (2004).

M.K. Awad, Can. J. Chem., 91(4), 283 (2013).

E. Talebian, M. Talebian, Optik, 125(1), 228 (2014).

M. Kozlowska, J. Goclon, P. Rodziewicz, ChemPhysChem, 17(8), 1143 (2016).

U. K. Krieger, F. Siegrist, C. Marcolli, E. U. Emanuelsson, F. M. Gbel, M. Bilde, A. Marsh, J. P. Reid, A. J. Huisman, I. Riipinen, N. Hyttinen, N. Myllys,T. Kurten, T. Bannan, C. J. Percival, D. Topping, Atmos. Meas.Tech., 11, 49 (2018).

Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Walling