Research on Sintering Mechanism of CaO Grains During Calcium Cycle Process by Using ReaxFF-MD

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Research on Sintering Mechanism of CaO Grains During Calcium Cycle Process by Using ReaxFF-MD

更新时间：2026-10-10

- Research on Sintering Mechanism of CaO Grains During Calcium Cycle Process by Using ReaxFF-MD
- Chinese Journal of Power Engineering Vol. 45, Issue 8, Pages: 1243-1250(2025)
- 作者机构：
  
  1. 国网山西省电力公司电力科学研究院,山西,太原,030012
  2. 太原理工大学电气与动力工程学院,山西,太原,030024
- 作者简介：
- 基金信息：
- DOI：10.19805/j.cnki.jcspe.2025.240377
  CLC：
- Online First：12 August 2025，
  
  Published：2025
- 稿件说明：
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刘众元,王娜娜,冯于川,马素霞,梁五洲,刘志兵,高义斌. 钙循环过程中CaO晶粒烧结机理的ReaxFF-MD研究动力工程学报, 2025, 45(8): 1243-1250 https://doi.

org/10.19805/j.cnki.jcspe.2025.240377
刘众元,王娜娜,冯于川,马素霞,梁五洲,刘志兵,高义斌. 钙循环过程中CaO晶粒烧结机理的ReaxFF-MD研究动力工程学报, 2025, 45(8): 1243-1250 https://doi. DOI： 10.19805/j.cnki.jcspe.2025.240377.

org/10.19805/j.cnki.jcspe.2025.240377 DOI：

摘要

采用ReaxFF反应力场的分子动力学(ReaxFF-MD)模拟方法

研究了CaO晶粒团簇体系的高温特性

探究了温度及H

2

O、CO

2

气氛对CaO晶粒团聚过程的影响机制

并通过追踪晶界结构演变及化学键变化揭示CaO的烧结机理。结果表明:高温下CaO微晶通过晶面接触形成结构有序的多晶体

再经过"接触颈"形成团簇

"接触颈"在物质流迁移的作用下逐渐长大

使团簇烧结为结构混乱的纳米颗粒;升高温度可加快CaO晶胞和原子的迁移

促进晶胞结合

改变晶粒堆积状态使团簇更趋近于球形

加剧烧结;H

2

O和CO

2

气氛对CaO晶胞团聚烧结后的堆积形态影响不大

相较于CO

2

气氛

H

2

O对CaO晶胞的团聚速度影响较小

温度是决定CaO微晶团聚烧结的关键因素;H

2

O、CO

2

与CaO微晶团簇接触后极易发生化学反应

其中H

2

O通过解离生成的氢离子不断与晶格氧结合向团簇内部扩散

影响团簇结构

抵抗团聚

而CO

2

吸附于CaO表面

降低表面能

同时其产物阻碍CaO微晶结合

减缓烧结过程。

Abstract

High-temperature characteristics of CaO grain cluster system were studied by using molecular dynamics (ReaxFF-MD) simulation method of the ReaxFF reaction force field. Influence mechanisms of temperature and H

2

O and CO

2

atmospheres on the CaO grain agglomeration process were explored

and sintering mechanism of CaO was revealed by tracking the evolution of grain boundary structure and chemical bond changes. Results show that at high temperatures

CaO microcrystals form structurally ordered polycrystals through crystal surface

contact

and then form clusters through "contact neck". The contact neck gradually grows under the action of material flow migration

and the clusters are sintered into structurally disordered nanoparticles. Increasing the temperature can accelerate the migration of CaO cells and atoms

promote the integration of the cells

change the grain accumulation state and the clusters tend to be spherical

and intensify the sintering. The atmosphere of H

2

O and CO

2

has little influence on the accumulation state of CaO cells after agglomeration and sintering. Compared with CO

2

atmosphere

H

2

O has little influence on the agglomeration rate of CaO cells. Temperature is the key factor determining the agglomeration and sintering of CaO microcrystals. When H

2

O

CO

2

and CaO microcrystalline clusters come into contact

chemical reactions are highly likely to occur. And the hydrogen ions generated by the dissociation of H

2

O continuously combine with lattice oxygen and diffuse into the interior of the clusters

affecting the structure of the cluster and resisting agglomeration. While CO

2

is adsorbed on the surface of CaO

reducing the surface energy. At the same time

its products hinder the bonding of CaO microcrystals and slow down the sintering process.

关键词

Keywords

references

ROMERO M, STEINFELD A. Concentrating solar thermal power and thermochemical fuels[J]. Energy & Environmental Science, 2012, 5(11): 9234-9245.

潘怡, 刘敦禹, 金晶. CaO/CaCO 3 储能系统材料设计研究进展[J ] . 动力工程学报, 2024, 44(5): 770-781. PAN Yi, LIU Dunyu, JIN Jing. Research progress on material design of CaO/CaCO 3 energy storage system[J ] . Journal of Chinese Society of Power Engineering, 2024, 44(5): 770-781.

ORTIZ C, GARCA-LUNA S, CHACARTEGUI R, et al. Partial oxycombustion-calcium looping hybridisation for CO 2 capture in waste-to-energy power plants[J ] . Journal of Cleaner Production, 2023, 403: 136776.

张媛, 韩龙, 林康, 等. 新型钙基吸收剂捕集CO 2 和脱除焦油的研究[J ] . 动力工程学报, 2018, 38(7): 578-586. ZHANG Yuan, HAN Long, LIN Kang, et al. Study on CO 2 capture and tar removal characteristics of a newly developed ca-based sorbent[J ] . Journal of Chinese Society of Power Engineering, 2018, 38(7): 578-586.

赖晓玲, 周微, 臧甲忠, 等. 氧化钙基吸收剂低温循环吸收二氧化碳的研究进展[J]. 无机盐工业, 2023, 55(5): 16-23. LAI Xiaoling, ZHOU Wei, ZANG Jiazhong, et al. Research progress of low temperature cyclic sorption of carbon dioxide by calcium oxide-based sorbents[J]. Inorganic Chemicals Industry, 2023, 55(5): 16-23.

ZHANG Youhao, LI Yingjie, XU Yunfei, et al. CaO/CaCO 3 thermochemical energy storage performance of MgO/ZnO co-doped CaO honeycomb in cycles[J ] . Journal of Energy Storage, 2023, 66: 107447.

XU Yongqing, LUO Cong, SANG Huiying, et al. Structure and surface insight into a temperature-sensitive CaO-based CO 2 sorbent[J ] . Chemical Engineering Journal, 2022, 435: 134960.

戴文浩, 王春波, 陈亮, 等. H 2 O和SO 2 对钙循环捕集CO 2 碳酸化过程协同效应的研究[J ] . 动力工程学报, 2022, 42(8): 784-792. DAI Wenhao, WANG Chunbo, CHEN Liang, et al. Study on synergistic effect of H 2 O and SO 2 during carbonation on CO 2 capture in calcium looping cycle[J ] . Journal of Chinese Society of Power Engineering, 2022, 42(8): 784-792.

纪杰, 李明春, 沈存粮, 等. 基于烧结机制的钙基吸收剂团聚体结构演变模拟[J]. 应用化学, 2023, 40(12): 1726-1736. JI Jie, LI Mingchun, SHEN Cunliang, et al. Simulation of aggregate structure evolution of calcium-based absorbent based on sintering mechanism[J]. Chinese Journal of Applied Chemistry, 2023, 40(12): 1726-1736.

BAZAIKIN Y V., MALKOVICH E G, PROKHOROV D I, et al. Detailed modeling of sorptive and textural properties of CaO-based sorbents with various porous structures[J]. Separation and Purification Technology, 2020, 255: 117746.

VAN DUIN A C T, DASGUPTA S, LORANT F, et al. ReaxFF: a reactive force field for hydrocarbons[J]. The Journal of Physical Chemistry A, 2001, 105(41): 9396-9409.

LUO Yiyao, ZHU Xiaohua, LIU Yunhai, et al. Effect of oil-based drilling fluid on the evolution of friction interface: a reactive molecular dynamics study at different temperatures[J]. Tribology International, 2023, 188: 108820.

LIU Junpeng, ZHANG Haorui, YAN Qilong. Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE: a molecular dynamics study[J]. Defence Technology, 2023, 24: 46-57.

XU Min, HUAI Xiulan, CAI Jun. Agglomeration behavior of calcium hydroxide/calcium oxide as thermochemical heat storage material: a reactive molecular dynamics study[J]. The Journal of Physical Chemistry C, 2017, 121(5): 3025-3033.

LI Chenguang, ZHANG Chaopeng, GUO Xin. Sintering mechanism of CaO during carbonation reaction in the presence of water vapor[J]. Proceedings of the Combustion Institute, 2023, 39(4): 4467-4476.

ZHANG Luzheng, LU Yongqi, ROSTAM-ABADI M. Sintering of calcium oxide (CaO) during CO 2 chemisorption: a reactive molecular dynamics study[J ] . Physical Chemistry Chemical Physics, 2012;14(48): 16633-16643.

WANG Nana, FENG Yuchuan, GUO Xin. Atomistic mechanisms study of the carbonation reaction of CaO for high-temperature CO 2 capture[J ] . Applied Surface Science, 2020; 532: 147425.

MANZANO H, PELLENQ R J M, ULM F J, et al. Hydration of calcium oxide surface predicted by reactive force field molecular dynamics[J]. Langmuir, 2012, 28(9): 4187-4197.

SPOSITO G, PARK S H, SUTTON R, et al. Monte Carlo simulation of the total radial distribution function for interlayer water in sodium and potassium montmorillonites[J]. Clays and Clay Minerals, 1999, 47(2): 192-200.

陆小华, 王俊, 朱宇, 等. 分子动力学模拟研究流体微观结构和扩散性质[J]. 南京工业大学学报, 2002, 24(1): 7-11. LU Xiaohua, WANG Jun, ZHU Yu, et al. Application of molecular dynamics in studying microstructure and diffusion coefficients of liquids[J]. Journal of Nanjing University of technology, 2002, 24(1): 7-11.

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