钙循环过程中CaO晶粒烧结机理的ReaxFF-MD研究

刘众元; 王娜娜; 冯于川; 马素霞; 梁五洲; 刘志兵; 高义斌

doi:10.19805/j.cnki.jcspe.2025.240377

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钙循环过程中CaO晶粒烧结机理的ReaxFF-MD研究

基础研究 | 更新时间：2026-10-10

- 钙循环过程中CaO晶粒烧结机理的ReaxFF-MD研究
- Research on Sintering Mechanism of CaO Grains During Calcium Cycle Process by Using ReaxFF-MD
- 动力工程学报 2025年45卷第8期页码：1243-1250
- 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：
  
  刘众元(1982—),男,山西繁峙人,正高级工程师,博士,研究方向为碳捕集
  王娜娜(通信作者),女,讲师,博士,E-mail:wangnana01@tyut.edu.cn
- 基金信息：
  
  国网山西省电力公司科技资助项目(52053023001Q)
- DOI：10.19805/j.cnki.jcspe.2025.240377
  中图分类号：
- 网络首发：2025-08-12，
  
  纸质出版：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

O、CO

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

O和CO

气氛对CaO晶胞团聚烧结后的堆积形态影响不大

相较于CO

气氛

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

O、CO

与CaO微晶团簇接触后极易发生化学反应

其中H

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

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

O and CO

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

O and CO

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

atmosphere

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

and CaO microcrystalline clusters come into contact

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

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

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

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