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Simulation of vibrational spectra of polydichlorophosphazene by molecular dynamics calculations: A study of the relaxed and stretched polymer
Affiliation:1. Department of Chemistry, Ahi Evran University, Kirsehir 40200, Turkey;2. Department of Biotechnology, Middle East Technical University, Ankara 06800, Turkey;3. Department of Chemistry, Middle East Technical University, Ankara 06800, Turkey;4. Department of Polymer Science and Technology, Middle East Technical University, Ankara 06800, Turkey;5. The Center for Solar Energy Research and Application (GUNAM), Middle East Technical University, Ankara 06800, Turkey;1. Department of Physics, Loyola College, Chennai, 600034, Tamilnadu, India;2. Department of Chemistry, Bharath Institute of Higher Education and Research (BIHER), Chennai, 600073, India;3. Centre for Catalysis and Renewable Energy, Bharath Institute of Higher Education and Research (BIHER), Chennai, 600073, India;4. Department of Physics, Sri Akilandeswari Women''s College, Vandavasi, Tamil Nadu, India;5. Department of Chemistry, Faculty of Arts & Science, Bharath Institute of Higher Education and Research, Chennai, 73, Tamil Nadu, India;6. Department of Physics, College of Science Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia;7. Department of Biophysics, Institute for Research and Medical Consultation (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia;8. Department of Chemistry, The University of Lahore, Lahore, Pakistan;9. Institute of Inorganic Chemistry, RWTH Aachen University, D-52074, Aachen, Germany;10. Department of Nanomedicine Research, Institute for Research & Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia;1. Advanced Functional Materials Laboratory, Department of Applied Chemistry, Faculty of Engineering and Technology, Aligarh Muslim University, Aligarh 202002, India;2. Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah 21589, Saudi Arabia;3. Centre of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P. O. Box 80203, Jeddah 21589, Saudi Arabia;1. Biosystems Technology, Technical University of Applied Sciences, 15745 Wildau, Germany;2. Institute for Thin Film and Microsensoric Technology, 14513 Teltow, Germany;3. Technical University Darmstadt, Eduard-Zintl-Institute for Inorganic and Physical Chemistry, 64287 Darmstadt, Germany;1. Tianjin Key Lab. of Indoor Air Environmental Quality Control, School of Environmental Science and Engineering, Tianjin University, Tianjin 300072, PR China;2. School of Marine Science and Technology, Tianjin University, Tianjin 300072, PR China;3. College of Food Science and Engineering, Tianjin Agricultural University, Tianjin 300384, PR China
Abstract:The infrared and Raman spectra (frequencies and intensities) of polydichloro-phosphazene are calculated with the help of molecular dynamics methods; the spectral patterns are analysed in relation to the bond conformations along the backbone. The application of a longitudinal stress to the polymeric chains and the corresponding spectral variations are simulated by the use of an expanded simulation box.
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