Computer simulation and study of the IR spectra of irradiated polymer materials

Computer simulation and study of the IR spectra of irradiated polymer materials

Bibliografiska uppgifter
Parent link:IOP Conference Series: Materials Science and Engineering
Vol. 110 : Radiation-Thermal Effects and Processes in Inorganic Materials (RTEP2015).— 2016.— [012038, 5 p.]
Institutionell upphovsman: Национальный исследовательский Томский политехнический университет (ТПУ) Институт неразрушающего контроля (ИНК) Проблемная научно-исследовательская лаборатория электроники, диэлектриков и полупроводников (ПНИЛ ЭДиП)
Övriga upphovsmän: Gabdrakipov V. Z., Kupchishin A. A., Kupchishin A. I. Anatoliy Ivanovich, Tlebaev K. B., Gyngazov V. A. Vladimir Anatolievich
Sammanfattning: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
Språk:engelska
Publicerad: 2016
Ämnen:
электронный ресурс
труды учёных ТПУ
компьютерное моделирование
ИК-спектры
облученные материалы
полимерные материалы
покрытия
композиционные материалы
Länkar:http://dx.doi.org/10.1088/1757-899X/110/1/012038
http://earchive.tpu.ru/handle/11683/18066
Materialtyp: Elektronisk Bokavsnitt
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=647008

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