文献类型：期刊文献

中文题名：低黏度含硅芳炔树脂的材料基因组设计及理论模拟验证

英文题名：Design of Low-viscosity Silicon-containing Arylacetylene Resins by a Combination Screening Method

作者：周恩斌[1];王立权[1];林嘉平[1];朱峻立[1];杜磊[1];邓诗峰[1];顾佳斌[1];张良顺[1]

机构：[1]华东理工大学材料科学与工程学院上海市先进聚合物重点实验室

年份：2019

卷号：50

期号：12

起止页码：1322

中文期刊名：高分子学报

外文期刊名：Acta Polymerica Sinica

收录：CSTPCD;;Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000503171100010)】；北大核心:【北大核心2017】；CSCD:【CSCD2019_2020】；

基金：国家自然科学基金(基金号51833003)资助项目

语种：中文

中文关键词：材料基因组;分子动力学;分子连接指数;含硅芳炔树脂;共混改性

外文关键词：Materials genome;Molecular dynamics;Molecular connection index;Silicon-containing arylacetylene resin;Blend modification

摘要：构建了一种材料基因组方法,并运用该方法设计筛选出了一类符合低黏度特性的含硅芳炔树脂.首先,将含硅芳炔树脂中的含硅基团作为"基因",设计了一系列新型树脂,并通过分子连接指数法计算黏度和热分解温度等,筛选得到了两类黏度低且热性能良好的树脂.然后,利用分子动力学方法研究了其流变性能和热性能,验证了设计结果.在此基础上,将优选树脂作为共混物,用以改善硅氢芳炔树脂的加工性能,并研究了共混体系的黏度、热性能和力学性能.
It is challenging to improve the processing performance of silicon-containing arylacetylene resins while ensuring their excellent thermal properties. In this work, we presented a combination screening method for designing low-viscosity silicon-containing arylacetylene resins. We first defined the dichlorosilane as the gene for combination in terms of the chemical synthesis routes. The genes are combined with alkynyl benzene to generate a series of candidate resins. Then the viscosity, density, and thermal decomposition temperature of the candidate resins were calculated by molecular connection index method. Two optimal resins(ESA-e and ESA-2e) with higher index were screened through defining an index––a ratio of thermal decomposition temperature to viscosity.To validate the screened results, molecular dynamics simulation was used to evaluate the properties of the two optimal resins. In addition, a comparision between the optimal resins and a tranditional resin(PSA-H) were made.It was found that the viscosity of the optimal resins is lower than that of PSA-H and that of ESA-2 e is the lowest.However, the glass transition temperature of the optimal resins decreased. To improve both the thermal properties and processing performance of the resins, the optimal resins were blended with PSA-H. The viscosity, thermal properties, and mechanical properties of the blends were examined by MD simulation. The results suggested that both the thermal properties and processing performance of the resins can be balanced via blending. The work provided a rapid method for the design and development of new resins. Moreover, the combination screening method can be generalized to the design of other advanced polymers.