A Python tool for predicting optimal solvent blends based on Hansen solubility parameters

IF 2.8 4区材料科学 Q2 CHEMISTRY, APPLIED

Journal of Coatings Technology and Research Pub Date : 2025-06-02 DOI:10.1007/s11998-025-01109-4

Florian Albrecht, Oliver I. Strube

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引用次数: 0

Abstract

The Hansen solubility parameters (HSPs) describe the solubility behavior of substances, allowing the prediction of a substance’s solubility in combination with solvents with known HSP values. This work introduces a “solvent finder,” a user-friendly Python program designed to calculate suitable solvents for substances based on their HSPs. The application facilitates and accelerates the solvent selection process for specific substances and is freely accessible. The program is based on HSPs, which indicate the compatibility of two compounds based on their solubility parameters. Its primary goal is to automate the selection process by systematically calculating all possible solvent combinations based on the given HSP values. Users can input and configure the HSP values for any number of solvents within the parameter setup. Additionally, the program provides the flexibility to consider up to five substances simultaneously when dealing with polymer mixtures or the general compatibility of mixtures. The applicability of the HSP is not restricted to specific substance classes, such as polymers or solvents, allowing the tool to be used for a wide range of formulations and coatings.

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预测基于汉森溶解度参数的最佳溶剂混合物的Python工具

Hansen溶解度参数（HSPs）描述了物质的溶解度行为，可以预测物质与已知HSP值的溶剂的溶解度。这项工作介绍了一个“溶剂查找器”，这是一个用户友好的Python程序，旨在根据物质的热敏感值计算合适的溶剂。该应用程序促进和加速了特定物质的溶剂选择过程，并且可以自由访问。该程序是基于热敏感蛋白，这表明两种化合物的相容性基于其溶解度参数。其主要目标是通过系统地计算基于给定HSP值的所有可能的溶剂组合来自动化选择过程。用户可以在参数设置中输入和配置任何数量的溶剂的HSP值。此外，当处理聚合物混合物或混合物的一般相容性时，该程序提供了同时考虑多达五种物质的灵活性。HSP的适用性不局限于特定的物质类别，如聚合物或溶剂，允许该工具用于广泛的配方和涂层。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Coatings Technology and Research 工程技术-材料科学：膜

CiteScore

4.30

自引率

8.70%

发文量

130

审稿时长

2.5 months

期刊介绍： Journal of Coatings Technology and Research (JCTR) is a forum for the exchange of research, experience, knowledge and ideas among those with a professional interest in the science, technology and manufacture of functional, protective and decorative coatings including paints, inks and related coatings and their raw materials, and similar topics.