二氧化碳-水-聚苯乙烯三元体系相平发衡研究-化学工程与技术专业毕业论文.docxVIP

建立了用非均相理论计算三元体系相平衡的基本方法，通过对比 建立了用非均相理论计算三元体系相平衡的基本方法，通过对比 简单的烷烃三元体系的实验值可知，本文所提出的非均相模型三元体 系相平衡计算方法预测精度小于5％，表明该方法可用于分析和预测 三元体系的相平衡。 研究了C02(1)一H20(2)一PS(3)体系的相平衡，分析了C02和H20 形成的混合发泡剂在PS中的溶解度，重点讨论了有H20存在条件下 对C02溶解性能的促进作用，及由此导致的界面密度的变化。在此基 础上，评估了PS的膨胀系数，分析了H20存在对PS膨胀性质的影 响，为混合发泡剂用于聚合物发泡提供了重要的物性参数计算及分析 方法。 关键词：二氧化碳，水，聚苯乙烯，密度泛函理论，相平衡 万方数据 AB盯R．ACTPHASE AB盯R．ACT PHASE E QUILIBRIUM FOR TERNARY MIXTURE OF CARBoN DIOⅪDE．Ⅵ後TER．POLySTYRENE ABSTRACT The solubility of blowing agent in the polymer and the expansion coefficient of polymer are two important factors to influence the structures and properties of polymer foam．This paper studies the dissolution equilibrium of the blowing agents of COz，H20 in polystyrene (PS)．The vapor-liquid equilibrium of binary and ternary systems have been studied to analyze the dissolution behavior and influencing factors of pure C02，H20 and their mixtures in PS and the expansion coefficients ofPS．The main contents include： In the framework of density functional theory,the homogeneous equilibrium properties and inhomogeneous interracial properties are predicted simultaneously．The Helmholtz free—energy funcfional has been constructed in consideration of hard—sphere repulsion，dispersive attraction，and hydrogen association．The contribution of hard—sphere repulsion is represented by the improved fundamental measure theory； the attraction term is given by the direct correlation function interactions including dispersive and electrostatic interactions．The equilibrium and interface density of C02-PS and H20—PS have been predicted．The 万方数据 万方数据 万方数据 北京化工大学硕士学位论文solubilities 北京化工大学硕士学位论文 solubilities of C02 and H20 in PS at different temperatures and pressures and the expansion coefficient of PS have been given．Comparing with the corresponding experimental data，the theoretical predictions have an average deviation of less than 5％，which means the predictions is reliable． The basic theoretical calculation method has been established，which has been used to s