表征单元体积尺度下多个CaO颗粒吸收CO2的介观数值方法

doi:10.19596/j.cnki.1001-246x.8822

摘要/Abstract

摘要：

基于格子Boltzmann方法在表征单元体积(REV)尺度下模拟串列多孔CaO颗粒吸收CO₂化学反应过程, 主要研究CaO颗粒孔隙率、颗粒直径、颗粒间排列方式对颗粒转化效率和平均转化率的影响。结果表明: CaO颗粒转化效率随其孔隙率增加呈现先减小再增大的趋势, 这是由于不同的孔隙率导致颗粒初始物质的量和内部气固反应速率不同, 二者竞争进而影响转化效率。另一方面, 颗粒直径越大, 转化效率越低, 粒径50 μm的颗粒比粒径150 μm的颗粒平均转化效率提高了8.4%, 粒径150 μm的颗粒比粒径250 μm的颗粒平均转化效率提高了7.2%。研究颗粒排列方式对平均转化率的影响发现: 当颗粒间水平夹角θ=0°~10°, 由于回流涡的影响使得平均转化率随角度增加不能得到有效提升; 当θ=10°~40°, 后方CaO颗粒逐渐远离回流区, 使得平均转化率随角度增加得到显著提升; 当水平夹角大于40°时, CaO颗粒完全脱离回流区, 此时平均转化率达到最大且不随角度发生变化, 模拟结果可以为CO₂捕捉提供一定的参考依据。

关键词: 格子玻尔兹曼方法, 吸附剂, 多孔介质, 二氧化碳捕集, 化学反应

Abstract:

Based on the lattice Boltzmann method, the chemical reaction process of CO₂ absorption by tandem porous CaO particles is simulated at the scale of Representative Elementary Volume (REV) scale, and the influences of CaO porosity, particle diameter, and inter-particle arrangement of CaO particles on the conversion efficiency and the average conversion rate of particles are mainly investigated. The results show that the conversion efficiency of CaO particles first decreases and then increases with the increase of the porosity, which is attributed to differences in the initial amount of material and the internal gas-solid reaction rate of the particles due to the different porosities, and the competition between them affected the conversion efficiency. On the other hand, the larger the particle diameter, the lower the conversion efficiency. Specifically, the average conversion efficiency of the particles with 50 μm diameter is 8.4% higher than that of particles with 150 μm diameter, and the average conversion efficiency of particles with 150 μm diameter is 7.2% higher than that of the particles with 250 μm diameter. In addition, this work also investigates effect of the arrangement of particles on the average conversion rate. It is found that when the horizontal angle between particles changed from θ=0° to θ=10°, the average conversion rate can not be improved effectively with the increase of the angle due to the effect of the reflux vortex, and the average conversion rate is not improved with the increase of the angle between θ=10° and θ=40°. The average conversion between θ=0° and θ=10° is found not to be effectively improved due to the influence of the reflux vortex. And the average conversion between θ=10° and θ=40° is found to be significantly improved due to the fact that CaO particles at the rear are gradually moving away from the reflux zone, while the average conversion in the interval where the horizontal angle is larger than 40° is found to be maximized due to the fact that the average conversion is not changed with the angle. The simulation results can provide some theoretical guidance for CO₂ capture.

Key words: lattice Boltzmann method, adsorbents, porous media, CO₂ capture, chemical reaction

孙书宝, 娄钦. 表征单元体积尺度下多个CaO颗粒吸收CO₂的介观数值方法[J]. 计算物理, 2025, 42(1): 65-76.

Shubao SUN, Qin LOU. Mesoscopic Simulation of CO₂ Absorption by Tandem Porous CaO Particles at REV Scale[J]. Chinese Journal of Computational Physics, 2025, 42(1): 65-76.

图/表 16

图1 物理模型及计算参数示意图(a) 直列型；(b) 交错型

Fig.1 Schematics of physical model and computational parameters (a) inline case; (b)staggered case

表1 格子单位与物理单位转换表

Table 1 Conversion between lattice units and physical units

物理量	物理量符号	物理单位	格子单位	转换因子
计算域长度	L_x	3.6×10^-3 m	720	5×10^-6 m
计算域高度	L_y	1.8×10^-3 m	360	5×10^-6 m
颗粒直径	l_p	1.5×10^-4m	30	5×10^-6 m
入口CO₂流速	u₀	7.4×10^-3m·s^-1	0.074(Re=20)	0.1 m·s^-1
CO₂浓度	C₀	5.64 mol·m^-3	1	5.64 mol·m^-3
CO₂密度	ρ	1.977 kg·m^-3	1	1.977 kg·m^-3
CO₂黏度	v	8.37×10^-6m²·s^-1	0.037	2.26×10^-4 m²·s^-1
CaO物质的量	n₀	212.63 mol·m^-3	37.7(ε=0.2)	5.64 mol·m^-3

表2 阻力系数数据对比

Table 2 Comparison of resistance coefficient data

	ε=0.01	ε=0.4	ε=0.6	ε=0.8
	Ref.[28]	Ref.[29]	Ref.[29]	Ref.[29]
	2.05	2.411	2.105	2.049
本文	2.053	2.423	2.136	2.083
相对误差/%	0.15	0.49	1.45	1.63

图2 y=0.5l截面的浓度分布

Fig.2 Concentration along y=0.5l

图3 不同网格下y=0.5Ly截面得到的(a)流速；(b)浓度

Fig.3 (a) Velocity and (b) concentration with different grids along y=0.5Ly

图4 (a) 颗粒平均转化率XS和(b)反应速率PRs随时间的变化

Fig.4 Time histories of (a) particle average conversion rate XS and (b) reaction rate PRs

图5 (a) CaO物质的量和(b)颗粒内CO2浓度随时间的变化

Fig.5 Time histories of (a) amount of CaO and (b) CO2 concentration inside particles

图6 CaO颗粒内部CO2气体浓度分布(a) ε=0.2；(b) ε=0.4；(c) ε=0.6；(d)ε=0.8

Fig.6 Distribution of CO2 gas concentration inside CaO particles (a) ε=0.2;(b) ε=0.4;(c) ε=0.6;(d) ε=0.8

图7 孔隙率ε=0.1-0.9颗粒平均转化率达到0.8所需时间

Fig.7 Time required for average particle conversion to reach 0.8 with ε=0.1-0.9

图8 三种颗粒直径下平均转化率XS随时间的演化

Fig.8 Time histories of average conversion XS under three particle diameters

表3 流动阻力对比

Table 3 Comparison of resistance to flow

颗粒直径	流动阻力
l_p= 50 μm	4.66×10^-3
l_p=150 μm	8.37×10^-2
l_p=250 μm	3.92×10^-1

图9 (a) y=0.5Lx时截面气体浓度；(b)y=0.5Lx时截面流体速度

Fig.9 (a) Gas concentration along y=0.5Lx and (b) velocity along y=0.5Lx

图10 孔隙率为ε在0.1~0.9不同CaO颗粒直径平均转化率达到0.8所需时间

Fig.10 Time required for average conversion rate to reach 0.8 under different CaO particle diameters with ε=0.1-0.9

表4 不同粒径转化效率百分比增量

Table 4 Percentage increment of conversion efficiency for different particle sizes

	ε=0.1	ε=0.2	ε=0.3	ε=0.4	ε=0.5	ε=0.6	ε=0.7	ε=0.8	ε=0.9	平均
150 μm比250 μm增量	9%	6.8%	7.7%	5.4%	5.3%	5.4%	5.9%	9.3%	10.3%	7.2%
50 μm比150μm增量	13.3%	9.8%	8.3%	7.5%	5.6%	7.5%	8.3%	7.7%	7.7%	8.4%

图11 不同水平夹角时颗粒平均转化率随时间的变化

Fig.11 Time histories of particle average conversion rate under different horizontal angles

图12 t=10 s时刻CaO颗粒内部CO2浓度及流线分布图 (a) θ=0°；(b) θ=10°；(c) θ=20°；(d) θ=30°；(e) θ=40°；(f) θ=50°

Fig.12 CO2 concentration inside CaO particle and streamline distribution at t=10 s (a) θ=0°; (b) θ=10°; (c) θ=20°; (d) θ=30°; (e) θ=40°; (f) θ=50°

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表征单元体积尺度下多个CaO颗粒吸收CO₂的介观数值方法

Mesoscopic Simulation of CO₂ Absorption by Tandem Porous CaO Particles at REV Scale

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