Molecular dynamic simulations of polyacrylonitrile in ethanol and water solvents

Autor(es)

Pires, Jose M. ^[1] ; de Oliveira, Osmair V. ^[2] ; Freitas, Luiz C. G. ^[3] ; Filho, Eloi A. da S. ^[4] ; Prado, Adilson R. ^[5]

Afiliação do(s) autor(es)

^[1] Univ Fed Espirito Santo, Dept Phys, BR-29075910 Vitoria, ES - Brazil

^[2] Fed Inst Educ Sci & Technol Espirito Santo, Dept Chem, BR-29106010 Vila Velha, ES - Brazil

^[3] Univ Fed Sao Carlos, Dept Chem, BR-13565905 Sao Carlos, SP - Brazil

^[4] Univ Fed Espirito Santo, Dept Chem, BR-29075910 Vitoria, ES - Brazil

^[5] UNESC, Dept Mech Engn, BR-29703900 Colatina, ES - Brazil

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 995, p. 75-78, SEP 1 2012.
• Citações Web of Science: 3

Resumo

For some decades Polyacrylonitrile (PAN) fibers have been calling the attention of many researchers due to a large application of this polymer in several areas of science and industry. However, its structural characterization in different solvents is unclear. Thus, we have used molecular dynamic simulations to study the PAN in ethanol and water solvents. Our dihedral analysis show that the trans/gauche ratio is similar to 25% lower than in solid state experiments, which can be attributed to the solvent effects in the PAN structure. From the radius of gyration analysis, our results show the PAN adopts a folded and unfolded conformation in ethanol and water solvents, respectively. The folded form is stabilized by the nitrogen-nitrogen intramolecular interaction, with two maximum peaks in the radial distribution function (RDF): one in 0.35 nm and the second in 0.60 nm. In addition, the -CH2 group from PAN is stabilized by the -CH3 group from the ethanol molecules. The results presented here provide new insight into the PAN structure, and our results are in agreement with experimental data. (C) 2012 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 07/54381-4 - Simulação computacional de sistemas químicos complexos
• Beneficiário: Luiz Carlos Gomide Freitas
• Modalidade de apoio: Auxílio à Pesquisa - Regular