添加剂对无水硫酸钙晶须生长的影响及分子动力学模拟  

Effects of Additives on Anhydrous Calcium Sulfate Whisker Growth and Molecular Dynamics Simulation

作　　者：秦思成 吴锦绣[1,2,3] 齐源昊 柳召刚 胡艳宏[1,2,3] 冯福山 李健飞[1,2,3] 张晓伟 QIN Sicheng;WU Jinxiu;QI Yuanhao;LIU Zhaogang;HU Yanhong;FENG Fushan;LI Jianfei;ZHANG Xiaowei(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou 014010,China;Key Laboratory of Inner Mongolia Autonomous University on New Technologies of Modern Metallurgy and Application of Rare Earth,Baotou 014010,China;Key Laboratory of Green Extraction and Efficient Utilization of Light Rare-Earth Resources,Ministry of Education,Baotou 014010,China)

机构地区：[1]内蒙古科技大学材料与冶金学院,包头014010 [2]内蒙古自治区高校稀土现代冶金新技术与应用重点实验室,包头014010 [3]轻稀土资源绿色提取与高效利用教育部重点实验室,包头014010

出　　处：《硅酸盐通报》2023年第7期2551-2562,共12页Bulletin of the Chinese Ceramic Society

基　　金：国家自然科学基金(51965053);内蒙古自然科学基金(2021LHMS05018,2022LHMS05022)。

摘　　要：以硫酸铵废水为原料,采用水热法制备了无水硫酸钙晶须(CSW)。首先研究了十二烷基苯磺酸钠(SDBS)和不同聚合度的聚乙二醇(PEG)对CSW生长行为的影响。然后用Materials Studio 2020软件对SDBS吸附在CSW表面进行分子动力学模拟,计算得到各晶面吸附能。结果表明,产物均为正交晶系的CSW。未加添加剂制备出的CSW平均长度为65.27μm,长径比为40,但表面粗糙,分布不均匀。加入4%(质量分数)SDBS制备出的CSW形貌最优,分布均匀,表面光滑且均为针状,平均长度为136μm,长径比为62。SDBS能促进CSW以螺旋位错的形式沿轴向生长,提高CSW长径比。Anhydrous calcium sulfate whiskers(CSW)were prepared by hydrothermal method using ammonium sulfate wastewater as raw material.The influences of sodium dodecylbenzene sulfonate(SDBS)and polyethylene glycol(PEG)with varying polymerization degrees on growth behavior of CSW were researched.Additionally,the molecular dynamics simulation of SDBS adsorption on the surface of CSW using Materials Studio 2020 software was simulated and the adsorption energy of each crystal plane was calculated.The results show that all products belong to CSW of orthogonal crystal system.CSW prepared without additives has an average length of 65.27μm and an aspect ratio of 40.However,the surface is rough and the distribution is uneven.On the other hand,the CSW prepared by adding 4%(mass fraction)SDBS has the best morphology,uniform distribution,smooth,and needle-like surface,with an average length of 136μm and an aspect ratio of 62.SDBS promotes the axial growth of CSW in the form of spiral dislocation,so that the aspect ratio of CSW is refined.

关 键 词：硫酸铵废水 水热法 无水硫酸钙晶须 添加剂 分子动力学模拟 吸附能 

分 类 号：TQ132.3[化学工程—无机化工]