化工学报 ›› 2023, Vol. 74 ›› Issue (4): 1764-1771.DOI: 10.11949/0438-1157.20221380
收稿日期:
2022-10-20
修回日期:
2023-03-05
出版日期:
2023-04-05
发布日期:
2023-06-02
通讯作者:
玄伟伟
作者简介:
张永泉(1997—),男,硕士研究生,g20208251@xs.ustb.edu.cn
基金资助:
Yongquan ZHANG(), Weiwei XUAN()
Received:
2022-10-20
Revised:
2023-03-05
Online:
2023-04-05
Published:
2023-06-02
Contact:
Weiwei XUAN
摘要:
熔渣在高温液态炉侧壁的流动情况强烈影响高温炉的平稳运行。熔体中碱性金属对熔融灰渣的流动特性有着重要影响,且不同碱性组分对熔体的特性影响不同。通过FactSage热力学计算和分子动力学模拟,研究在SiO2和Al2O3含量不变的情况下,Na2O、K2O和FeO、CaO、MgO的相对比例对煤灰熔体黏度和微观结构的影响。研究发现,随着M2O/MO的增加,熔体中的高聚合度单元Q4占比增大,同时桥氧(BO)增加,非桥氧(NBO)减少,使熔体的聚合度增大。碱性氧化物对熔体的电荷补偿能力由大到小依次为K2O>Na2O>MO。当碱金属氧化物(Na2O、K2O)替换FeO、CaO、MgO后部分M+脱离NBO充当电荷补偿离子,生成BO;脱离的M+解聚用于维持电荷平衡的三簇氧(TO),生成BO。这种结构上的变化增大了熔体的黏度。
中图分类号:
张永泉, 玄伟伟. 碱金属/(FeO+CaO+MgO)对硅酸盐灰熔渣结构和黏度的影响机理[J]. 化工学报, 2023, 74(4): 1764-1771.
Yongquan ZHANG, Weiwei XUAN. Mechanism of alkali metal/(FeO+CaO+MgO) influence on the structure and viscosity of silicate ash slag[J]. CIESC Journal, 2023, 74(4): 1764-1771.
样品 | 含量/%(质量) | ||||||||
---|---|---|---|---|---|---|---|---|---|
SiO2 | Al2O3 | FeO | CaO | MgO | Na2O | K2O | M2O/MO | Tliq/K | |
S1 | 48.00 | 30.00 | 5.00 | 15.00 | 2.00 | 0.00 | 0.00 | 0.00 | 1744.80 |
S2 | 48.00 | 30.00 | 4.09 | 12.27 | 1.64 | 4.00 | 0.00 | 0.22 | 1701.53 |
S3 | 48.00 | 30.00 | 3.18 | 9.55 | 1.27 | 8.00 | 0.00 | 0.57 | 1645.07 |
S4 | 48.00 | 30.00 | 2.27 | 6.82 | 1.19 | 12.00 | 0.00 | 1.20 | 1556.46 |
S5 | 48.00 | 30.00 | 4.09 | 12.27 | 1.64 | 0.00 | 4.00 | 0.22 | 1727.32 |
S6 | 48.00 | 30.00 | 3.18 | 9.55 | 1.27 | 0.00 | 8.00 | 0.57 | 1693.18 |
S7 | 48.00 | 30.00 | 2.27 | 6.82 | 0.91 | 0.00 | 12.00 | 1.20 | 1667.59 |
S8 | 48.00 | 30.00 | 2.27 | 6.82 | 0.91 | 6.00 | 6.00 | 1.20 | 1590.18 |
表1 煤灰的化学组分
Table 1 Chemical composition of coal ash
样品 | 含量/%(质量) | ||||||||
---|---|---|---|---|---|---|---|---|---|
SiO2 | Al2O3 | FeO | CaO | MgO | Na2O | K2O | M2O/MO | Tliq/K | |
S1 | 48.00 | 30.00 | 5.00 | 15.00 | 2.00 | 0.00 | 0.00 | 0.00 | 1744.80 |
S2 | 48.00 | 30.00 | 4.09 | 12.27 | 1.64 | 4.00 | 0.00 | 0.22 | 1701.53 |
S3 | 48.00 | 30.00 | 3.18 | 9.55 | 1.27 | 8.00 | 0.00 | 0.57 | 1645.07 |
S4 | 48.00 | 30.00 | 2.27 | 6.82 | 1.19 | 12.00 | 0.00 | 1.20 | 1556.46 |
S5 | 48.00 | 30.00 | 4.09 | 12.27 | 1.64 | 0.00 | 4.00 | 0.22 | 1727.32 |
S6 | 48.00 | 30.00 | 3.18 | 9.55 | 1.27 | 0.00 | 8.00 | 0.57 | 1693.18 |
S7 | 48.00 | 30.00 | 2.27 | 6.82 | 0.91 | 0.00 | 12.00 | 1.20 | 1667.59 |
S8 | 48.00 | 30.00 | 2.27 | 6.82 | 0.91 | 6.00 | 6.00 | 1.20 | 1590.18 |
原子个数 | 密度/(g/cm3) | 盒子长度/Å | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
Si | Al | Fe | Ca | Mg | Na | K | O | 总数 | ||
1722 | 1268 | 150 | 576 | 107 | 0 | 0 | 6179 | 10002 | 2.75 | 50.66 |
1702 | 1254 | 122 | 466 | 87 | 275 | 0 | 6098 | 10004 | 2.69 | 50.84 |
1683 | 1240 | 94 | 359 | 66 | 544 | 0 | 6017 | 10003 | 2.64 | 51.00 |
1665 | 1226 | 66 | 253 | 47 | 807 | 0 | 5939 | 10003 | 2.64 | 51.00 |
1727 | 1272 | 124 | 473 | 88 | 0 | 183 | 6139 | 10006 | 2.68 | 51.14 |
1732 | 1276 | 96 | 369 | 68 | 0 | 368 | 6095 | 10004 | 2.62 | 51.61 |
1736 | 1280 | 70 | 264 | 49 | 0 | 554 | 6052 | 10005 | 2.55 | 52.09 |
1700 | 1252 | 68 | 259 | 48 | 412 | 271 | 5995 | 10005 | 2.57 | 51.62 |
表2 MD中原子个数
Table 2 Number of atoms in MD
原子个数 | 密度/(g/cm3) | 盒子长度/Å | ||||||||
---|---|---|---|---|---|---|---|---|---|---|
Si | Al | Fe | Ca | Mg | Na | K | O | 总数 | ||
1722 | 1268 | 150 | 576 | 107 | 0 | 0 | 6179 | 10002 | 2.75 | 50.66 |
1702 | 1254 | 122 | 466 | 87 | 275 | 0 | 6098 | 10004 | 2.69 | 50.84 |
1683 | 1240 | 94 | 359 | 66 | 544 | 0 | 6017 | 10003 | 2.64 | 51.00 |
1665 | 1226 | 66 | 253 | 47 | 807 | 0 | 5939 | 10003 | 2.64 | 51.00 |
1727 | 1272 | 124 | 473 | 88 | 0 | 183 | 6139 | 10006 | 2.68 | 51.14 |
1732 | 1276 | 96 | 369 | 68 | 0 | 368 | 6095 | 10004 | 2.62 | 51.61 |
1736 | 1280 | 70 | 264 | 49 | 0 | 554 | 6052 | 10005 | 2.55 | 52.09 |
1700 | 1252 | 68 | 259 | 48 | 412 | 271 | 5995 | 10005 | 2.57 | 51.62 |
原子对 | 电荷 | Aij /eV | ρij /Å | Cij /(eV•Å6) |
---|---|---|---|---|
Si—O | 1.89 | 50307.43 | 0.161 | 46.3 |
Al—O | 1.4175 | 28539.14 | 0.172 | 34.58 |
Fe—O | 0.945 | 13033.26 | 0.19 | 0 |
Ca—O | 0.945 | 155671.6 | 0.178 | 42.26 |
Mg—O | 0.945 | 32653.47 | 0.178 | 27.28 |
Na—O | 0.4725 | 120307.1 | 0.17 | 0 |
K—O | 0.4725 | 2284.8 | 0.29 | 0 |
O—O | -0.945 | 9023.03 | 0.265 | 85.09 |
表3 BMH势参数[33]
Table 3 BMH potential parameters[33]
原子对 | 电荷 | Aij /eV | ρij /Å | Cij /(eV•Å6) |
---|---|---|---|---|
Si—O | 1.89 | 50307.43 | 0.161 | 46.3 |
Al—O | 1.4175 | 28539.14 | 0.172 | 34.58 |
Fe—O | 0.945 | 13033.26 | 0.19 | 0 |
Ca—O | 0.945 | 155671.6 | 0.178 | 42.26 |
Mg—O | 0.945 | 32653.47 | 0.178 | 27.28 |
Na—O | 0.4725 | 120307.1 | 0.17 | 0 |
K—O | 0.4725 | 2284.8 | 0.29 | 0 |
O—O | -0.945 | 9023.03 | 0.265 | 85.09 |
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