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Adsorption configuration of stearic acid onto calcium sulfate whisker

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Abstract

The adsorption configuration of stearic acid onto calcium sulfate whisker is studied both computationally and experimentally. It is found experimentally that 8 stearic acids could be accommodated on the calcium sulfate whisker at the given conditions based on BET and TG analysis, and chemical binding between stearate ions and CSW is verified by IR analysis. However, the existing model St shows no adsorption when the number of stearic acids reaches 4. Therefore, we compare modified adsorption models > CaSt (> Ca denotes surface Ca) and CaSt2 with traditional St model by using simulation method. The simulation results show that > CaSt is the most stable adsorption model in terms of molecular structure and binding energy. As the addictive number rises up to 4, the St model and CaSt2 model show no adsorption and the binding energy of two cases becomes negative. Meanwhile, the binding energy is positive as the number reaches 8 in > CaSt model, which is more consistent with real process. Electrostatic force is found to contribute the most to adsorption, and stearic acid in form of stearate ion (St−) shows higher water contact angels, which indicates stronger adsorption at higher pH and demonstrates the contribution of electrostatic interaction between St− and Ca.

Graphical abstract

The adsorption of stearic acids onto calcium sulfate was investigated both computationally and experimentally to shed some light on the interface molecular structure. It turns out that compared with configuration of two stearic acids attached to one Ca (CaSt2), configuration of every single stearate ion attached to one Ca site(> CaSt) is the most stable one in terms of molecular arrangement and adsorption energy, which is more consistent with experimental study.

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Authors and Affiliations

  1. Engineering Research Center of Resource (Salt Lake) Process Engineering-Ministry of Education, School of Resources and Environmental Engineering, East China University of Science and Technology, Shanghai, 200237, China

    Qiang Yu, Mengjie Luo, Hang Chen, Chenglin Liu & Xingfu Song

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  1. Qiang Yu
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Contributions

All authors contributed to the study conception and design. Conceptualization: Qiang Yu, Xingfu Song; methodology and analysis: Qiang Yu, Xingfu Song, Mengjie Luo; writing–original draft preparation: Qiang Yu, Xingfu Song, Mengjie Luo; writing–review and editing: Qiang Yu, Xingfu Song, Mengjie Luo; resources: Xingfu Song, Hang Chen, Chenglin Liu.

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Correspondence to Mengjie Luo or Xingfu Song.

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Yu, Q., Luo, M., Chen, H. et al. Adsorption configuration of stearic acid onto calcium sulfate whisker. Colloid Polym Sci 300, 825–834 (2022). https://doi.org/10.1007/s00396-022-04984-0

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