Insights into mechanism of electric field regulating calcium sulfate crystal structure and crystallization: A study by DFT calculation and experiment

IF 8.3 1区工程技术 Q1 ENGINEERING, CHEMICAL

Desalination Pub Date : 2024-10-19 DOI:10.1016/j.desal.2024.118214

Yong Han , Tianye Yang , Qingrui Zhang , Xiaoqiang Guo , Tifeng Jiao

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Abstract

Exploring the mechanism of external electric field (EF) regulating the structure and crystallization of calcium sulfate crystal is of great significance for solving the problem of inorganic salt scale in many industrial processes such as desalination and heat exchange. Here, the dispersion-corrected Density Functional Theory (DFT-D) calculations and a series of experiments were carried out to investigate the influence of EF on crystal structure, mechanical property and crystallization of gypsum crystal. The results show that under the influence of EF, the conventional cell of the gypsum crystal shortens in the direction of lattice parameter b. The water layer and the CaO₈ octahedron are deformed. The stiffness and hardness of gypsum crystals decreases. The attachment energy and surface energy of (020) plane increase significantly. Both DFT-D calculations and experiment characterization results indicate that EF promotes a regular growth of gypsum crystal mainly along in the direction of (020) plane. Our study results demonstrate the possibility of electrical regulation of calcium sulfate crystal growth to solve the industrial calcium sulfate scale problem.

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对电场调节硫酸钙晶体结构和结晶机制的认识：DFT 计算和实验研究

探索外电场（EF）对硫酸钙晶体结构和结晶的调控机理，对于解决海水淡化和热交换等许多工业过程中的无机盐垢问题具有重要意义。本文通过色散校正密度泛函理论（DFT-D）计算和一系列实验研究了 EF 对石膏晶体结构、力学性能和结晶的影响。结果表明，在 EF 的影响下，石膏晶体的常规晶胞沿晶格参数 b 方向缩短，水层和 CaO8 八面体发生变形。石膏晶体的刚度和硬度降低。(020) 面的附着能和表面能显著增加。DFT-D 计算和实验表征结果都表明，EF 主要促进石膏晶体沿（020）面方向有规律地生长。我们的研究结果证明了电调控硫酸钙晶体生长以解决工业硫酸钙结垢问题的可能性。

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来源期刊

Desalination 工程技术-工程：化工

CiteScore

14.60

自引率

20.20%

发文量

619

审稿时长

41 days

期刊介绍： Desalination is a scholarly journal that focuses on the field of desalination materials, processes, and associated technologies. It encompasses a wide range of disciplines and aims to publish exceptional papers in this area. The journal invites submissions that explicitly revolve around water desalting and its applications to various sources such as seawater, groundwater, and wastewater. It particularly encourages research on diverse desalination methods including thermal, membrane, sorption, and hybrid processes. By providing a platform for innovative studies, Desalination aims to advance the understanding and development of desalination technologies, promoting sustainable solutions for water scarcity challenges.