一个关于水性表面活性剂相位行为的数据集,作为温度和成分的函数
Felix Rummel1, Patrick B Warren2, David J Bray2
1The Hartree Centre, STFC Daresbury Laboratory, Warrington, WA4 4AD, United Kingdom. felix.rummel@stfc.ac.uk.
Scientific data
|November 26, 2025
概括
一个名为PhDat的新数据集捕捉了143种表面活性剂的水相行为. 这些数据通过详细说明相位状态和过渡来帮助机器学习制定表面活性剂.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 了解表面活性剂的相位行为对于配方开发至关重要.
- 有关表面活性剂相位图的现有数据可能是有限的或难以访问的.
- 数字化和标准化相位行为数据可以加速研究和应用.
研究的目的:
- 提供一个全面的数据集 (PhDat) 的表面活性剂水相行为.
- 将离散状态点分类为不同的相位,包括单相和双相区域.
- 为概率阶段过渡分析和处理双相间隙提供一个框架.
主要方法:
- 对143种表面活性剂在不同温度和组成的水相行为分离.
- 将状态点分为118个不同的相位状态的分类.
- 开发一个工作流程,以获得数字化相位图.
主要成果:
- 一个包含143种表面活性剂的数据集,附有详细的相位行为信息.
- 阶段过渡和狭窄的两相间隙的概率分类.
- 一个定义的工作流程,用于生成数字化相位图.
结论:
- PhDat数据集为表面活性剂配方研究提供了宝贵的资源.
- 该数据集适用于机器学习应用,用于预测和优化表面活性剂的行为.
- 可扩展的设计允许将来纳入各种表面活性剂混合物和非表面活性剂系统.
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