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定制水性涂层风湿学用疏水性改性乙氧化尿素 (HEURs):由CG-MD模拟支持的分子架构见解

Ioanna Tzortzi¹, Imane Joundi², Michail Kavousanakis¹

¹School of Chemical Engineering National Technical University of Athens, Iroon Polytecneiou 9, Zografou Campus, Athens 157 80, Greece.

Industrial & engineering chemistry research

|June 24, 2024

概括

通过调整疏水性细分来修改疏水性修改的乙氧化尿氨基 (HEURs),可以控制油漆和乳液中的质性质. 这允许量身定制的粘度,从低到高,预测各种配方的性能.

科学领域:

聚合物科学聚合物科学
材料科学材料科学材料科学
类风病学类风病学类风病学

背景情况:

疏水性改性乙氧化尿 (HEURs) 是水性配方中的关键的风质修饰剂.
了解HEUR的结构属性关系对于优化油漆和乳液的性能至关重要.

研究的目的:

调查HEURs的水友和疏水分段如何影响质性质.
通过修改HEUR结构来探索对质行为的控制.
建立复杂配方水溶液风学的预测能力.

主要方法:

合成具有多种分子量和疏水性大小的聚乙烯甘醇 (PEG) 的HEUR加厚剂.
对HEUR水溶液,乳乳液和水性涂料的风湿学特征.
使用DBSCAN算法分析微粒动力学的粗粒度分子动力学 (CG-MD) 模拟.

主要成果:

风湿性质由疏水性细分结构有效控制,使调节粘度从牛顿式到伪塑性.
水友链的长度对粘度有边际影响,高达23000g/mol,在33000g/mol时具有显著影响.
水溶液风学准确地预测了乳乳液和水性涂料的性能.

结论:

通过对疏水性和疏水性细分的战略性修改,可以精确地设计HEUR的风湿性行为.
CG-MD模拟补充了实验发现,提供了对结和度依赖行为的见解.
这项研究提供了一个框架,用于为各种应用设计具有理想风湿学配置的HEUR.

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