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为了研究有机酸中辅助官能团对石膏晶体转晶效果的影响,本文利用计算机仿真技术模拟了琥珀酸、苹果酸、马来酸3种媒晶剂与CaSO4·0.5H2O(111)晶面的吸附反应,利用吸附模型计算了有机酸与CaSO4·0.5H2O晶面相互作用的吸附能,得出了有机酸对晶面转晶作用效果的优先顺序。通过CaSO4·0.5H2O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,对比得出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。利用扫面电镜观察有机酸与磷石膏反应后晶体形貌变化,并测得与有机酸反应后磷石膏试块的力学参数,研究发现实验结果和计算机模拟结论一致。研究表明通过与苹果酸反应后的石膏试块抗压强度和抗折强度均最大,分别为12.85MPa和4.21MPa。
In order to study the influence of auxiliary functional groups in organic acids on the crystallization of gypsum crystals, the adsorption of succinic acid, malic acid and maleic acid on CaSO4 · 0.5H2O (111) crystal surface was simulated by computer simulation , The adsorption energy of organic acid and CaSO4 · 0.5H2O crystal surface was calculated by the adsorption model, and the order of the effect of organic acid on the crystal growth was obtained. By CaSO4 · 0.5H2O crystal face adsorption of organic acids before and after the organic acids in the carboxyl bond length, bond angle and the density of carboxyl and crystal plane density changes, compared to succinic acid carboxyl adjacent to the introduction of electron-rich hydroxyl group or in the meditope The introduction of cis-type double bonds helps to improve the complexation of Ca2 + between the carboxyl group and the crystal surface. Scanning electron microscopy (SEM) was used to observe the crystal morphology of organic acid and phosphogypsum, and the mechanical parameters of phosphogypsum after reaction with organic acid were measured. The experimental results are in good agreement with the computer simulation. The results showed that the compressive strength and flexural strength of gypsum samples after reacting with malate were the highest, which were 12.85MPa and 4.21MPa respectively.