INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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Effect of Sodium Citrate on Crystal Habit and Mechanical Properties of Different Crystal Surfaces of Hemihydrate Gypsum |
LIU Dongmei1,2, ZHANG Dian1,2, PENG Yanzhou1,2, ZHANG Yali1,2, YAO Huiqin1,2
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1 Hubei Key Laboratory of Disaster Prevention and Mitigation, China Three Gorges University, Yichang 443002, China 2 School of Civil Engineering and Architecture, China Three Gorges University, Yichang 443002, China |
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Abstract Using X-ray diffraction (XRD) analysis method, and the crystallization habits of different crystal faces of hemihydrate gypsum under different sodium citrate content were studied. Using Materials Studio 2017 software for molecular dynamics simulation, the crystallization habits of sodium citrate adsorbed on different crystal faces of hemihydrate gypsum crystals were studied. Based on the isothermal isovolumetric system (NVT), the minimum energy trajectories of sodium citrate adsorbed on different crystal faces of hemihydrate gypsum crystal was simulated, and the mechanical properties of different crystal planes of hemihydrate gypsum crystals were studied. X-ray diffraction (XRD) analysis results show that, when the mass content of sodium citrate is 0.06%, the diffraction peaks of (200) crystal plane, (020) crystal plane and (400) crystal plane of hemihydrate gypsum crystals reaches the maximum, that is, the above planes developed well. The molecular dynamics simulation results show that: (200) and (400) planes are the main binding sites of citrate ions and Ca2+ from the distance between citrate ion and hemihydrate gypsum. The order of interaction energy from small to large is ΔE(400) < ΔE(200) < ΔE(111)<ΔE(204) < ΔE(020), then sodium citrate is more likely to interact with (200) and (400) planes of hemihydrate gypsum crystal, thus inhibiting the growth of hemihydrate gypsum crystal in the C axis direction. According to the mechanical properties such as elastic modulus (E), bulk modulus (K) and shear modulus (G), there is a strong binding force between citrate ions and calcium ions on (200) and (111) crystal planes, that is, citrate ions are easy to adsorb on the crystal planes along the C axis. The size of hemihydrate gypsum crystal in the direction perpendicular to the C axis is enlarged by citrate ion, which has a significant effect on the strength of hemihydrate gypsum crystal in the direction of C axis. The crystal plane analysis results obtained from the experiment are mutually corroborative with the model research results.
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Published: 30 September 2021
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Fund:This work was financially supported by the National Natural Science Foundation of China(51379111), the Natural Science Foundation of Hubei Province(2018CFB642). |
About author:: Dongmei Liu received her Ph.D. degree from Wuhan University in Engineering in June 2007, and joined the Civil Engineering College of Three Gorges University up to now. She is an associate professor, mainly engages in the research of cement-based material and concrete. She has published more than 10 journal papers and applied for one invention patent. |
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