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COMPASS Ⅱ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 (Ebind) and mixing energy (Emix) 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 COMPASS Ⅱ force 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.
[1] Abou-Rachid H,Lussier L S,Ringuette S,et al.On the correlation between miscibility and solubility properties of energetic plasticizers/polymer blends:modeling and simulation studies[J].Propellants,Explosives,Pyrotechnics,2008,33(4):301-310.
[2] Li Q,Yao W S,Tan H M.Molecular dynamics simulation of solubility parameter of azide binder and nitrate ester[J].Chinese Journal of Energetic Materials,2007,15(4):370-373.
[3] Accelrys I.Materials Studio,V[M].San Diego,CA:Accelrys Inc,2010,1-99.
[4] 苑世领,张恒,张冬菊.分子模拟-理论与实验[M].北京:化学工业出版社,2016,43-49.
[5] Bunteand S W,Sun H.Molecular modeling of energetic materials:the parameterization and validation of nitrate esters in the COMPASS for cefield[J].Journal of Physical Chemistry B,2000,104(11):2477-2489.
[6] Andersen H C.Molecular dynamics simulations at constant pressure and/or temperature[J].Journal of Chemical Physics,2008,72(4):2384.
[7] Berendsen H J C,Postma J P M,Van Gunsteren W F,et al.Molecular dynamics with coupling to an external bath[J].Journal of Chemical Physics,1984,81(8):3684-3690.
[8] 游长江,石小华.溶解度参数预测共混物的相容性[J].高分子材料科学与工程,2001,17(1):162-165.
[9] 华幼卿,金日逛.高分子物理[M].北京:化学工业出版社,2013,82-83.
[10] Van Krevelen D W,Hoftyzer P J.Properties of polymers[M].Amsterdam:Elsevier Scientific,Amsterdam,1990,875-876.
[11] 李席,贺冉冉,朱林林,等.PVC/ECA共混物相容性的分子动力学模拟[J].塑料,2020,49(5):135-138,142.
[12] 李登辉,李丽洁,兰贯超,等.SBS增韧石蜡/增塑剂共混相容性的分子动力学模拟[J].含能材料,2018,26(3):223-229.
[13] 杨金蒙,杨斌,李云龙,等.用分子动力学模拟研究丁腈橡胶/顺丁橡胶共混胶的相容性及耐低温性能[J].合成橡胶工业,2020,43(4):291-295.
[14] 张敏,张璐,张宝峰,等.SBR/TPU的分子动力学模拟及耐热性能[J].塑料,2017,46(1):33-38.
[15] 李端.多尺度模拟聚乳酸共混物的相容性和机械性能[D].衡阳:南华大学,2021.
[16] 李登辉,李丽洁,兰贯超,等.SBS增韧石蜡/增塑剂共混相容性的分子动力学模拟[J].含能材料,2018,26(3):223-229.
[17] About-Rachid H,Lussier L S,Ringuette S.Propellants explos[J].Pyrotech,2008,33(4):301.
[18] 付一政,刘亚青,兰艳花.端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟[J].物理化学学报,2009,25(7):1267-1272.
[19] Clancy T C,Putz M,Weinhold J D,et al.Mixing of isotactic and syndiotactic polypropylenes in the melt[J].Macromolecules,2000,33(25):9452-9463.
[20] Akten E D,Mattice W L.Monte Carlo simulation of head-to-head,tail-to-tail polypropylene and its mixing with polyethylene in the melt[J].Macromolecules,2001,34(10):3389-3395.
[21] 兰艳花,刘亚青,付一政.HTPB与增塑剂相容性评价的分子动力学模拟[J].含能材料,2010,18(1):42-46.
[22] 赵贵哲,冯益柏,付一政,等.端羟基聚丁二烯/增塑剂共混物相容性的分子动力学模拟和介观模拟[J].化学学报,2009,67(19):2233-2238.
基金资助
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)
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