1 Faculty of Civil Engineering and Mechanics, Kunming University of Science and Technology, Kunming 650500; 2 Yunnan Kunming Steel Structure Limited Company, Anning 650300
Abstract: Geometric and electronic structure of phosphogypsum surfaces and succinic acid were optimized by density functio-nal theory. The reactions corresponding to three different adsorption modes of succinic acid on phosphogypsum surfaces was simulated, indicating that the most tentative adsorption mode is the vertical adsorption of double bond oxygen atoms in the carboxyl group onto the Ca atoms. The effects of succinic acid dosage on the crystal morphology and surface electron bonding energy of phosphogypsum were analyzed by scanning electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy, meanwhile the flexural strength and compressive strength of the phosphogypsum were measured. The simulation results coincided well with the experimental results, and verified the the surface chemical interaction between hydroxyl and Ca. The action mechanism of succinic acid adsorption on phosphogypsum crystal surface was revealed by the electron transfer from O 2p and H 1s orbitals of succinic acid molecules to 3d orbitals of Ca atoms on the crystal surface. During the process of impurity pretreatment, the maximum flexural strength and compressive strength,6.9 MPa and 31.6 MPa respectively, can be obtained while the succinic acid phosphogypsum mass ratio is 0.2%.
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2018, Vol. 32 
