东北大学学报（自然科学版）

东北大学学报（自然科学版） ›› 2023, Vol. 44 ›› Issue (4): 524-530.DOI: 10.12068/j.issn.1005-3026.2023.04.009

• 材料与冶金 • 上一篇    下一篇

氯化钠对石膏晶体生长习性影响的分子动力学模拟

孙志杰， 史培阳， 范蕾   

  1. (东北大学 多金属共生矿生态化冶金教育部重点实验室， 辽宁 沈阳110819)
  • 发布日期:2023-04-27
  • 通讯作者: 孙志杰
  • 作者简介:孙志杰(1996-)，女，内蒙古赤峰人，东北大学硕士研究生; 史培阳(1968-)，男，辽宁铁岭人，东北大学副教授.
  • 基金资助:
    多金属共生矿生态化冶金教育部重点实验室开放项目(NEMM2019002).

Molecular Dynamics Simulation on Effect of Sodium Chloride on Growth Habit of Gypsum Crystal

SUN Zhi-jie， SHI Pei-yang， FAN Lei   

  1. Key Laboratory for Ecological Metallurgy of Multimetallic Ores， Ministry of Education， Northeastern University， Shenyang 110819， China.
  • Published:2023-04-27
  • Contact: SHI Pei-yang
  • About author:-
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摘要： 如何有效控制溶液体系下石膏晶体的生长行为已成为脱硫行业亟待解决的问题之一，而晶体生长过程的有效信息往往无法及时有效在线检测.利用分子动力学模拟技术，计算出石膏晶体特定晶面的附着能、面心距离和面积等参数，确定了其形态学上重要的生长晶面及其表面结构，理论研究了氯化钠溶液与石膏晶体主要生长面之间的相互作用机制.并通过实验得到氯化钠对石膏晶体形貌的影响，与分子动力学模拟结果进行对照分析.结果表明，由于氯化钠溶液对石膏晶体不同晶面的作用变化，可以显著改变石膏晶体形态，模拟结果与实验一致，分子动力学模拟可以为晶体的形态控制提供理论基础.

关键词: 石膏晶体；溶液体系；晶体生长习性；溶剂效应；分子动力学

Abstract: How to effectively control the growth behavior of gypsum crystal in solution system has become one of the urgent problems to be solved in desulfurization industry， and the effective information of crystal growth process can’t be detected online timely and effectively. In this work， molecular dynamics simulation (MS) was used to calculate adhesion energy， face-center distance and area of specific plane of gypsum crystal， to determine morphologically dominant crystal planes and surface structure， and to theoretically study the interaction mechanism between sodium chloride and the main growth planes. The effect of sodium chloride on the crystal morphology of gypsum was obtained through experiments， which was compared with the results of MS. Results showed that sodium chlorides have varied effects on each crystal planes of gypsum crystals， which further changing the crystal morphology of gypsum. The simulation results are consistent with the experiment. MS can provide a theoretical support for morphology control of gypsum crystals.

Key words: gypsum crystal; solution system; crystals growth behavior; solvent effect; molecular dynamics

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