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Stanislav I. StoliarovPhillip R. Westmoreland Marc R. Nyden Glenn P. Forney 《Polymer》2003,44(3):883-894
The theory and implementation of reactive molecular dynamics (RMD) are presented. The capabilities of RMD and its potential use as a tool for investigating the mechanisms of thermal transformations in materials are demonstrated by presenting results from simulations of the thermal degradation of poly(methyl methacrylate) (PMMA). While it is known that depolymerization must be the major decomposition channel for PMMA, there are unanswered questions about the nature of the initiation reaction and the relative reactivities of the tertiary and primary radicals formed in the degradation process. The results of our RMD simulations, performed directly in the condensed phase, are consistent with available experimental information. They also provide new insights into the mechanism of the thermally induced conversion of this polymer into its constituent monomers. 相似文献
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Hamid Javaherian Naghash Ahmad Reza Momeni Hamid Alian Ahmad Reza Massah Shahla Ataie 《Polymer International》2005,54(11):1564-1571
Poly(methyl methacrylate) (PMMA) gels with varying amounts of silicone and solvent and constant amounts of crosslinker were prepared by solution free radical crosslinking copolymerization of methyl methacrylate (MMA), ethylene glycol dimethacrylate (EGDM), tetraethoxysilane (TEOS) and vinyltriethoxysilane (VTES) comonomer systems. They were then studied in benzene at a total monomer concentration of 3.5 mol L?1 and 70 °C. The conversion of monomer, volume swelling ratio, weight fraction and gel point were measured as a function of the reaction time, silicone concentration and benzene content up to the onset of macrogelation. Structural characteristics of the gels were examined by using equilibrium swelling in benzene, gel fraction and Fourier‐transform infrared (FTIR) analysis. The morphology of the copolymers was also investigated by SEM. Based on the obtained results, it was concluded that the FTIR data did not have the capacity to show the presence of the VTES or TEOS moiety in these kinds of copolymers. On the other hand, the variation of weight fraction of gel, Wg, and its equilibrium volume swelling ratio in benzene, qv, exhibited the same behaviour as that of MMA/EGDM copolymers. Also, the dilution of the monomer mixture resulted in an increase in the gel point and swelling degree and a decrease in the percent of conversion and gel fraction. Finally, TEOS is not an ideal silicone compound for reaction in the MMA/EGDM copolymerization system, whereas VTES is a suitable silicone comonomer for this system and it has been proved useful. Copyright © 2005 Society of Chemical Industry 相似文献
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Copolymers of 2-hydroxy ethyl methacrylate-2-vinyl pyridine (H/V) of different composition were synthesized by free radical bulk polymerization using azobisisobutyronitrile (AIBN) as an initiator under nitrogen atmosphere. The copolymer compositions were calculated from 1H NMR spectra. The reactivity ratios for H/V copolymers obtained from a linear Kelen-Tudos method (KT) and nonlinear error-in-variables method (EVM) are rH = 0.50 ± 0.10, rV = 1.04 ± 0.08 and rH = 0.55, rV = 1.06 respectively. The complete spectral assignment of methine, methylene, methyl, carbonyl, and aromatic carbon regions in term of compositional and configurational sequences of H/V copolymers were done with the help of 13C{1H} NMR, distortionless enhancement by polarization transfer (DEPT), two-dimensional heteronuclear single quantum coherence (HSQC) along with total correlated spectroscopy (TOCSY). © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 相似文献
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报道以甲基丙烯酸羟乙酯与甲基丙烯酸甲酯的共聚物为载体膜材料,研制成非酶标记的T4免疫传感器,并对载体膜材料的共聚方法及共聚物共聚比与传感器灵敏度的关系进行了探讨。 相似文献
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以过硫酸铵为引发剂,十二烷基硫酸钠为乳化剂,于70℃下进行了VAc/MMA乳液共聚合试验。试验确定了不同组成VAc/MMA共聚物的Mark-Houwink方程参数K和α值。对GPC测试数据处理给出了加料速率,乳化剂量,单体比例及种子与非种子法对分子是及其分布的影响。 相似文献