【摘要】：超臨界二氧化碳(scCO_2)在聚氨酯體系中的溶解和擴散行為對于聚合物加工和材料性能有重要影響。本論文利用分子動力學模擬方法計算分析了溫度318～348K、壓力10～40MPa范圍內(nèi),CO_2在一系列多元醇以及聚氨酯反應產(chǎn)物中的溶解和擴散性能。論文首先研究了物性參數(shù)及操作條件對C0_2與多元醇相容性及CO_2擴散性能的影響,發(fā)現(xiàn)體系相容性隨溫度、分子量的增加而減小(低分子量情況相反),隨壓力、氧化丙烯單體(Propylene oxide,PO)含量的升高而增加,端基改性有利于增加體系的相容性;CO_2在多元醇中的擴散系數(shù)隨溫度的升高而變大,隨壓力、PO含量的增大而變小,端基改性使擴散系數(shù)減小;對比模擬結果與實驗數(shù)據(jù),發(fā)現(xiàn)聚合物-CO_2相互作用是決定體系相容性的主導因素。論文考察分析了多元醇官能度、端基、反應程度、溫度和壓力對CO_2與聚氨酯產(chǎn)物相容性及擴散性能的影響,結果表明官能度、壓力的增加有利于增加體系相容性,而溫度和反應程度增加、端基改性使體系相容性減小;CO_2擴散系數(shù)隨多元醇官能度和溫度的增加而變大,隨反應程度和壓力的提高而減小,多元醇羥基改性對CO_2在聚氨酯產(chǎn)物中的擴散是不利的。研究結果可以指導聚氨酯泡沫塑料配方原材料的選擇,為超臨界CO_2發(fā)泡制備聚氨酯微孔材料的工藝過程優(yōu)化提供參考。
[Abstract]:The dissolution and diffusion behavior of supercritical carbon dioxide (scCO_2) in polyurethane system has an important effect on polymer processing and material properties. In this paper, the solubility and diffusion properties of COST2 in a series of polyols and polyurethane reaction products were calculated and analyzed by molecular dynamics simulation method in the range of temperature 318N 348K and pressure 10~40MPa. The effects of physical parameters and operating conditions on the compatibility of C02 with polyols and the diffusion properties of CO_2 were studied. It was found that the compatibility of C02 decreased with the increase of temperature and molecular weight (contrary to low molecular weight) and with pressure. The content of Propylene oxide-PO increased with the increase of content, and the diffusion coefficient of CO-2 in polyol increased with the increase of temperature and decreased with the increase of pressure PO content, and the modification of terminal group was beneficial to increase the compatibility of the system. Comparing the simulation results with the experimental data, it is found that the interaction of polymer-CO2 is the dominant factor to determine the compatibility of the system. The effects of functional degree, terminal group, reaction degree, temperature and pressure on the compatibility and diffusion properties of CO_2 with polyurethane products were investigated and analyzed. The results showed that the increase of functional degree and pressure was beneficial to increase the compatibility of the system. However, with the increase of temperature and degree of reaction, the compatibility of the system was reduced by the modification of the end group. The diffusion coefficient of COK2 increased with the increase of the functionalization and temperature of polyols, and decreased with the increase of reaction degree and pressure. The modification of polyol hydroxyl groups is unfavorable to the diffusion of CO_2 in polyurethane products. The results can guide the selection of raw materials for polyurethane foamed plastics and provide a reference for the optimization of the process of preparing polyurethane microporous materials by supercritical CO_2 foaming.
【學位授予單位】：華東理工大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TQ328.3

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