Estimating Hansen solubility parameters of organic pigments by group contribution methods

doi:10.1016/j.cjche.2020.12.013

Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 186-197.DOI: 10.1016/j.cjche.2020.12.013

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Estimating Hansen solubility parameters of organic pigments by group contribution methods

Markus Enekvist^1,2,3, Xiaodong Liang¹, Xiangping Zhang⁴, Kim Dam-Johansen², Georgios M. Kontogeorgis^1,2

1 Center for Energy Resources Engineering(CERE), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
2 Hempel Foundation Coatings Science and Technology Centre(CoaST), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
3 Sino-Danish Center for Education and Research(SDC), IPE, University of Chinese Academy of Sciences, Beijing 100049, China;
4 Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China

Received:2020-05-15 Revised:2020-12-03 Online:2021-05-13 Published:2021-03-28
Contact: Georgios M. Kontogeorgis

Estimating Hansen solubility parameters of organic pigments by group contribution methods

Markus Enekvist^1,2,3, Xiaodong Liang¹, Xiangping Zhang⁴, Kim Dam-Johansen², Georgios M. Kontogeorgis^1,2

1 Center for Energy Resources Engineering(CERE), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
2 Hempel Foundation Coatings Science and Technology Centre(CoaST), Department of Chemical and Biochemical Engineering, Technical University of Denmark, Building 229, Søltofts Plads 229, DK-2800 Kgs. Lyngby, Denmark;
3 Sino-Danish Center for Education and Research(SDC), IPE, University of Chinese Academy of Sciences, Beijing 100049, China;
4 Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China

通讯作者: Georgios M. Kontogeorgis

Abstract

Abstract: The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa^1/2, 1.35 MPa^1/2, and 1.09 MPa^1/2 for the partial dispersion (δ_D), polar (δ_P) and hydrogen-bonding (δ_H) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δ_D and lower average errors for δ_P and δ_H.

Key words: Hansen solubility parameters, Group contribution method, Organic pigments, Computer-aided product design, Parameter estimation, Uncertainty analysis

摘要： The Hansen solubility parameters (HSP) are frequently used for solvent selection and characterization of polymers, and are directly related to the suspension behavior of pigments in solvent mixtures. The performance of currently available group contribution (GC) methods for HSP were evaluated and found to be insufficient for computer-aided product design (CAPD) of paints and coatings. A revised and, for this purpose, improved GC method is presented for estimating HSP of organic compounds, intended for organic pigments. Due to the significant limitations of GC methods, an uncertainty analysis and parameter confidence intervals are provided in order to better quantify the estimation accuracy of the proposed approach. Compared to other applicable GC methods, the prediction error is reduced significantly with average absolute errors of 0.45 MPa^1/2, 1.35 MPa^1/2, and 1.09 MPa^1/2 for the partial dispersion (δ_D), polar (δ_P) and hydrogen-bonding (δ_H) solubility parameters respectively for a database of 1106 compounds. The performance for organic pigments is comparable to the overall method performance, with higher average errors for δ_D and lower average errors for δ_P and δ_H.

关键词: Hansen solubility parameters, Group contribution method, Organic pigments, Computer-aided product design, Parameter estimation, Uncertainty analysis

Markus Enekvist, Xiaodong Liang, Xiangping Zhang, Kim Dam-Johansen, Georgios M. Kontogeorgis. Estimating Hansen solubility parameters of organic pigments by group contribution methods[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 186-197.

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Estimating Hansen solubility parameters of organic pigments by group contribution methods

Estimating Hansen solubility parameters of organic pigments by group contribution methods

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