| 摘要: |
| 为研究有机酸中辅助官能团对磷石膏晶体调晶效果的影响，利用计算机仿真技术模拟琥珀酸、苹果酸和马来酸与CaSO4·05H2O(111)晶面的吸附反应，并利用吸附模型CASTEP(cambridge serial total energy package)计算上述3种有机酸与CaSO4·05H2O晶面相互作用的吸附能，得出它们对晶面调晶效果的优先顺序.通过CaSO4·05H2O晶面吸附有机酸前后有机酸中羧基键长、键角以及羧基与晶面的态密度变化，对比发现在琥珀酸羧基邻位引入富电子羟基基团或者在中间位引入顺式结构双键均有助于提高羧基与晶体表面Ca2+的络合电子配位能力.利用扫描电镜（SEM）观察有机酸与磷石膏反应后的晶体形貌，并测得与有机酸反应后磷石膏试块的力学参数.结果表明：试验结果和计算机仿真技术模拟的结论一致；与苹果酸反应后的磷石膏试块抗压强度和抗折强度均最大，分别为1285，421MPa. |
| 关键词: 有机酸 官能团 络合吸附 石膏晶体 调晶效果 |
| DOI：103969/j.issn.1007 9629201802012 |
| 分类号: |
| 基金项目:国家自然科学基金资助项目(51662022) |
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| Effect of Functional Groups for the Organic Acid on the CrystalTransition of Phosphogypsum Crystal |
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ZHAO Zhiman1, LUAN Yang1, QUAN Sichen2, WU Jiali1, LIANG Yi1, ZENG Zhong1
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1.Faculty of Civil Engineering and Mechanics, Kunming University of Science and Technology, Kunming 650500, China;2.Yunnan Kungang Steel Structure Limited Company, Anning 650300, China
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| Abstract: |
| To investigate the effect of functional groups for the organic acid on the crystal transition of phosphogypsum crystals, the adsorption reactions on the surface of CaSO4·05H2O of 3 kinds of organic acid including the succinic acid, the malic acid and the maleic acid was simulated by the computer simulation technology. The priorities of crystallization effect were obtained by the calculation of the adsorption energy of the interaction between the organic acid and the CaSO4·05H2O crystal surface. Comparing the changes of the density of states of carboxyl and the crystal surface, the activation degree of bond length and the angle in carboxyl group, it can be found that introduction of hydroxyl and double bonds to the succinic acid is helpful to enhance the complexing ability of Ca2+ to carboxyl group. The gypsum crystal shapes have been investigated by scanning electron microscope before and after modification along with the measurements of the mechanical properties of phosphogypsum. It can be concluded that the simulation results are consistent with the experimental results well. The maximum compressive strength and flexural strength of the test block treated by the malic acid are 1285 Mpa and 421MPa, respectively. |
| Key words: organic acid functional group complexing adsorption gypsum crystal crystal effect |
