硅酮密封胶与增塑剂相容性的分子动力学模拟  

Molecular dynamics simulation on compatibility between silicone sealant and plasticizer

作　　者：安桂磊 陆春 陈博涵 齐文 An Guilei;Lu Chun;Chen Bohan;Qi Wen(Key Laboratory of Chemistry and Engineering of Forest Products,State Ethnic Affairs Commission,Guangxi Key Laboratory of Chemistry and Engineering of Forest Products,Guangxi Collaborative Innovation Center for Chemistry and Engineering of Forest Products,School of Chemistry and Chemical Engineering,Guangxi Minzu University,Nanning 530006;Dalian University of Technology,Dalin 116024)

机构地区：[1]广西民族大学化学化工学院,林产化学与工程国家民委重点实验室,广西林产化学与工程重点实验室/协同创新中心,南宁530006 [2]大连理工大学,大连116024

出　　处：《化工新型材料》2024年第7期204-211,共8页New Chemical Materials

基　　金：广西民族大学2019年引进人才科研启动项目(2019KJQD11);广西科技厅广西科技基地和人才专项项目(桂科AD20297016);广西创新驱动发展专项资金项目(桂科AA19254002);广西自然科学基金面上项目(桂科2021JJA160107)。

摘　　要：硅酮密封胶与增塑剂的相容性关系到建筑密封胶的使用性能,这不仅影响到建筑物的美观,更严重影响了幕墙系统的安全性及使用寿命。采用分子动力学模拟方法在COMPASSⅡ力场下,对白油、甲基硅油、脱酮肟硅酮密封胶的纯物质及脱酮肟/白油、脱酮肟/甲基硅油共混物的密度、内聚能密度、溶度参数、径向分布函数、修金斯参数(χ)值、结合能(Ebind)、混合能(Emix)进行了模拟计算。通过溶度参数差值|Δδ|、Blends结合能、混合能、χ值、径向分布函数值及共混体系模拟前后的密度变化表征硅酮密封胶与增塑剂间的相容性。结果表明:白油与脱酮肟型密封胶分子间作用较弱,相容性较差;而甲基硅油与脱酮肟型密封胶分子间作用较强,具有更好的相容性。The compatibility between silicone sealants and plasticizers is related to the performance of building sealants,which not only affects the aesthetics of buildings,but also seriously affects the safety and service life of curtain wall systems.The density,cohesive energy density,solubility parameter,pair correlation function,Flory-Huggins interaction parameter(χ),binding energy(E bind)and mixing energy(E mix)of of pure substances of mineral oil,methyl silicone oil,and de-ketoxime silicone sealant,as well as the mixtures of de-ketoxime sealant/mineral oil and de-ketoxime sealant/methyl silicone oil were simulated and calculated by molecular dynamics simulation under the COMPASSⅡforce field in this study.The difference of the solubility parameter value(Δδ),binding energy of blend,mixing energy of blend,Flory-Huggins interaction parameter(χ),pair correlation function and the magnitude of the density change before and after the simulation of the blending system were used to characterize the compatibility between silicone sealants and plasticizers.The results showed that the intermolecular interaction between mineral oil and de-ketoxime sealant was weak,indicating poor compatibility.The intermolecular interaction between methyl silicone oil and de-ketoxime sealant was stronger and had better compatibility.

关 键 词：硅酮密封胶 增塑剂 相容性 径向分布函数 结合能 混合能 分子动力学 

分 类 号：TB324[一般工业技术—材料科学与工程]