Molecular dynamics simulation on adsorption and dehydration behavior of calcium carbonate on heat exchange surface

被引：0

作者：

Xiao Y. ^{[1
]}

Wang B. ^{[1
]}

Yu X. ^{[1
]}

Wang X. ^{[1
]}

Cai H. ^{[1
]}

机构：

[1] School of Energy and Power Engineering, Northeast Electric Power University, Jilin, Jilin

来源：

Huagong Jinzhan/Chemical Industry and Engineering Progress | 2022年 / 41卷 / 08期

关键词：

adsorption; calcium carbonate; dehydration; simulation; surface;

D O I：

10.16085/j.issn.1000-6613.2021-1943

中图分类号：

学科分类号：

摘要：

Calcium carbonate fouling has a higher thermal resistance, and deposition of calcium carbonate on the heat exchange surface will lead to the reduction of heat exchanger efficiency, thus the formation and suppression of calcium carbonate are the focus of heat exchanger design. In this work, molecular dynamics method was adopted to analyze the adsorption and dehydration behavior of calcium carbonate on the copper metal surface in supersaturated calcium carbonate solution. The results showed that Ca—C coordination number firstly increased and then approached a constant value during the adsorption process of calcium carbonate to the surface, while the ion hydration number firstly decreased and then approached a constant value. The structure of calcium carbonate adsorbed on the metal surface did not changed significantly, and calcium carbonate was an amorphous structure with a certain hydration number. Increasing the surface temperature, the dehydration of the calcium carbonate was more complete, coordination numbers of Ca—C and Ca—O become higher, and the calcium carbonate adsorbed on the high-temperature surface transforms from a hydrated structure to anhydrous crystals. When the surface temperature was 800K, the ion hydration number was close to 0, and the Ca—O coordination number was approximate 6, which was close to the Ca—O coordination number of anhydrous calcium carbonate crystals at the macro scale. © 2022 Chemical Industry Press. All rights reserved.

引用

页码：4077 / 4085

页数：8

共 30 条

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