Computer simulation and study of the IR spectra of irradiated polymer materials
| Parent link: | IOP Conference Series: Materials Science and Engineering Vol. 110 : Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP2015).— 2016.— [012038, 5 p.] |
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| Müşterek Yazar: | |
| Diğer Yazarlar: | , , , , |
| Özet: | Title screen Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the [delta]-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement. Режим доступа: по договору с организацией-держателем ресурса |
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2016
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| Konular: | |
| Online Erişim: | http://dx.doi.org/10.1088/1757-899X/110/1/012038 http://earchive.tpu.ru/handle/11683/18066 |
| Materyal Türü: | Elektronik Kitap Bölümü |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=647008 |
| Özet: | Title screen Within the framework of MDDP the calculations of IR spectra have been performed for the initial polyethylene terephthalate (PET) and its state with the cation which satisfactorily describing experimental data. The calculations were made using the MDDP (modified neglect of diatomic differential overlap), implemented in the program MOPAC 2012. A feature of the method is that the overlap integrals are replaced by the [delta]-function, single-site Coulomb and exchange integrals are calculated by atomic parameters Slater-Condon. In recent years the studies of the structure and physico-chemical properties of polyethylene terephthalate and composites made on it basis have got the intensive development. Comparison of calculations with experimental data gives their satisfactory agreement. Режим доступа: по договору с организацией-держателем ресурса |
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| DOI: | 10.1088/1757-899X/110/1/012038 |