Abstract
The thermal behavior of epoxidized oligobutadienes with cis and trans microstructures was studied and their comparative analysis was performed by means of molecular dynamics simulation. The extended conformation is retained in the epoxidized trans-isomer, whereas molecules with the cis arrangement of epoxide units acquire the random-coil conformation. The reasons behind the fact that the activity of the cis bond in cis-blocks is lower than in mixed or trans-blocks, although the oligomer with the cis microstructure has a higher reactivity, are discussed.
Similar content being viewed by others
References
M. M. Mogilevich, B. S. Turov, Yu. P. Morozov, and B. F. Ustavshchikov, Liquid Hydrocarbon Rubbers (Khimiya, Moscow, 1983) [in Russian].
N. A. Koshel’, V. N. Sapunov, B. S. Turov, et al., Vysokomol. Soedin., Ser. A 22, 2411 (1980).
M. M. Solov’ev and M. E. Solov’ev, Zh. Fiz. Khim. 76, 2009 (2002).
M. M. Solov’ev and M. E. Solov’ev, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol. 45(7), 27 (2002).
M. M. Solov’ev, B. S. Turov, and M. E. Solov’ev, Polymer Science, Ser. A 46, 207 (2004) [Vysokomol. Soedin., Ser. A 46, 343 (2004)].
M. G. Solov’eva, N. A. Budanov, N. A. Koshel’, et al., Vysokomol. Soedin., Ser. A 31, 1734 (1989).
N. K. Balabaev, A. A. Darinskii, I. M. Neelov, et al., Polymer Science, Ser. A 44, 781 (2002) [Vysokomol. Soedin., Ser. A 44, 1228 (2002)].
P. G. Khalatur and A. R. Khokhlov, Sorosovskii Obrazovat. Zh. 7(8), 37 (2001).
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 2002).
D. Brown, J. H. Clarke, M. Okuda, and T. Yamazaki, J. Chem. Phys. 100, 1684 (1994).
S. Lee, J. G. Lee, H. Lee, and S. J. Mumby, Polymer 40, 5137 (1999).
M. E. Solov’ev and M. M. Solov’ev, Computer-Aided Chemistry (SOLON-Press, Moscow, 2005) [in Russian].
G. V. Korolev, A. A. Il’in, M. E. Solov’ev, et al., Polymer Science, Ser. A 44, 1155 (2002) [Vysokomol. Soedin., Ser. A 44, 1947 (2002)].
H. J. C. Berendsen, J. P. M. Postma, W. F. Van Gunsteren, et al., J. Chem. Phys. 81, 3684 (1984).
S. Neyertz and D. Brown, J. Chem. Phys. 102, 9725 (1995).
M. E. Solov’ev, A. V. Goptsev, and V. I. Irzhak, Dokl. Akad. Nauk 384, 1 (2002).
Author information
Authors and Affiliations
Additional information
Original Russian Text © M.M. Solov’ev, M.E. Solov’ev, B.S. Turov, 2007, published in Vysokomolekulyarnye Soedineniya, Ser. A, 2007, Vol. 49, No. 6, pp. 1113–1120.
Rights and permissions
About this article
Cite this article
Solov’ev, M.M., Solov’ev, M.E. & Turov, B.S. A molecular dynamics study of epoxidized oligobutadienes with different microstructures. Polym. Sci. Ser. A 49, 757–762 (2007). https://doi.org/10.1134/S0965545X07060181
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1134/S0965545X07060181