Molecular mechanics investigation of some acrylic polymers using SPASIBA force field

被引：16
作者：
Bensaid, M. O. [1 ]
Ghalouci, L. [1 ]
Hiadsi, S. [1 ]
Lakhdari, F. [2 ]
Benharrats, N. [2 ]
Vergoten, G. [3 ]
机构：
[1] Univ Sci & Technol Oran Mohamed Boudiaf, Lab Microscope Elect & Sci Mat, Oran 31000, Algeria
[2] Univ Sci & Technol Oran Mohamed Boudiaf, Lab Mat Mixtes, Oran, Algeria
[3] Univ Sci & Technol Lille, UMR CNR58576 Glycobiol Struct & Foncti, F-59655 Villeneuve Dascq, France
来源：
VIBRATIONAL SPECTROSCOPY | 2014年 / 74卷
关键词：
Force field; SPASIBA; Acrylic polymers; Potential energy distribution; Vibrational analysis; STEREOREGULAR POLY(METHYL METHACRYLATE)S; VIBRATIONAL FREQUENCIES; RAMAN-SPECTRA; DYNAMICS SIMULATIONS; INFRARED-SPECTRA; MODEL COMPOUNDS; ACID; SERIES; TRANSITION; FTIR;
D O I：
10.1016/j.vibspec.2014.07.001
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The First generation SPASIBA force field is used to study normal vibrational modes of PMMA, and then extended to other thermoplastic polymers, namely PMA, PMAA and PAA, in order to determine its parameters transferability. To this end, FTIR and FTR spectra of pure PMMA samples, prepared by the emulsion polymerization of MMA and initiated by sodium, are recorded in 400-3500 cm(-1) and 200-3500 cm(-1), respectively. A detailed vibrational analysis was performed on the obtained spectra and the observed frequencies are assigned to their respective vibrational modes, supported by potential energy distribution (PED) analysis. Our numerical results reveal an RMS value of 7.8 cm(-1) corresponding to IR wavenumbers and 8.7 cm(-1) relatively to Raman wavenumbers. Our vibrational calculations on PMA, PMAA and PM polymers reveal that the parameters transferability criterion, established by Shimanouchi, is verified for the SPASIBA force field. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：20 / 32
页数：13
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