化工学报 ›› 2023, Vol. 74 ›› Issue (9): 3931-3945.DOI: 10.11949/0438-1157.20230557
收稿日期:
2023-06-09
修回日期:
2023-09-02
出版日期:
2023-09-25
发布日期:
2023-11-20
通讯作者:
田世祥
作者简介:
赵佳佳(1998—),男,硕士研究生,1845628454@qq.com
基金资助:
Jiajia ZHAO1(), Shixiang TIAN1,2(), Peng LI3, Honggao XIE1
Received:
2023-06-09
Revised:
2023-09-02
Online:
2023-09-25
Published:
2023-11-20
Contact:
Shixiang TIAN
摘要:
煤尘污染是世界煤炭行业亟需解决的难题之一,探索绿色高效的新型煤尘润湿剂对于该领域来说具有潜在的应用价值。以Wender模型为研究对象,借助Materials Studio分子模拟软件与物理实验探究了SiO2-H2O纳米流体对煤尘润湿性的影响机制。研究表明:SiO2纳米颗粒(NPs)的反应活性较高,其表面羟基容易与煤分子和水分子形成氢键,从而影响煤尘的润湿特性。NPs与煤分子的相互作用能力较强,其吸附在煤尘表面后能吸附更多的水分子。当体系中NPs的吸附数量为0~5时,随NPs数量的增加,吸附体系中煤和NPs、NPs和水之间的相互作用能以及固-液分子间氢键的数量呈增大的趋势。煤和NPs中氢、氧原子之间的g(r)曲线值最大,峰值较高,而煤和水中氢、氧原子之间的g(r)曲线与之相反。随着NPs吸附数量的增加,水分子均方位移与扩散系数呈增大的趋势,加速了对煤尘的润湿。与水相比,纳米流体具有较低的表面张力,当颗粒浓度为2.0%(质量)时,改性煤尘接触角下降率达到了52.85%~61.51%,同时纳米流体处理后的煤尘表面NPs吸附集聚现象明显。本研究分子模拟结果与实验结果相互验证,阐明了NPs强化煤尘润湿性的微观机理,获得了NPs对煤尘润湿性的影响规律,揭示了NPs在煤尘表面的吸附特征,为SiO2-H2O纳米流体强化煤尘润湿性奠定了理论基础。
中图分类号:
赵佳佳, 田世祥, 李鹏, 谢洪高. SiO2-H2O纳米流体强化煤尘润湿性的微观机理研究[J]. 化工学报, 2023, 74(9): 3931-3945.
Jiajia ZHAO, Shixiang TIAN, Peng LI, Honggao XIE. Microscopic mechanism of SiO2-H2O nanofluids to enhance the wettability of coal dust[J]. CIESC Journal, 2023, 74(9): 3931-3945.
编号 | 显微组分含量/% | |||
---|---|---|---|---|
镜质组 | 惰质组 | 壳质组 | ||
RB | 56.9 | 37.9 | 5.2 | 0.46 |
HY | 54.7 | 40.1 | 5.2 | 0.56 |
SM | 60.3 | 31.7 | 8.0 | 0.58 |
JP | 63.5 | 30.3 | 6.2 | 0.63 |
表1 煤样的显微组分含量与镜质组反射率
Table 1 Maceral content and vitrinite reflectance of coal samples
编号 | 显微组分含量/% | |||
---|---|---|---|---|
镜质组 | 惰质组 | 壳质组 | ||
RB | 56.9 | 37.9 | 5.2 | 0.46 |
HY | 54.7 | 40.1 | 5.2 | 0.56 |
SM | 60.3 | 31.7 | 8.0 | 0.58 |
JP | 63.5 | 30.3 | 6.2 | 0.63 |
NPs数量 | 相互作用能 (kcal/mol) | |||
---|---|---|---|---|
W&C | N&C | N&W | W&C-N | |
0 | -411.15 | — | — | — |
1 | -418.20 | -56.02 | -25.91 | -444.11 |
2 | -415.45 | -100.86 | -55.32 | -470.77 |
3 | -392.47 | -124.25 | -75.59 | -468.06 |
4 | -344.58 | -170.64 | -123.19 | -467.77 |
5 | -265.84 | -167.99 | -162.17 | -428.01 |
表2 分子间相互作用能
Table 2 Interaction energy of the molecular
NPs数量 | 相互作用能 (kcal/mol) | |||
---|---|---|---|---|
W&C | N&C | N&W | W&C-N | |
0 | -411.15 | — | — | — |
1 | -418.20 | -56.02 | -25.91 | -444.11 |
2 | -415.45 | -100.86 | -55.32 | -470.77 |
3 | -392.47 | -124.25 | -75.59 | -468.06 |
4 | -344.58 | -170.64 | -123.19 | -467.77 |
5 | -265.84 | -167.99 | -162.17 | -428.01 |
NPs数量 | 拟合方程 | R2 | Dc/(Å2/ps) |
---|---|---|---|
0 | y=1.132x+1.297 | 0.9995 | 0.1887 |
1 | y=1.253x+7.265 | 0.9991 | 0.2088 |
2 | y=1.322x+4.610 | 0.9998 | 0.2203 |
3 | y=1.371x+5.423 | 0.9996 | 0.2285 |
4 | y=1.473x+2.898 | 0.9998 | 0.2455 |
5 | y=1.586x+0.363 | 0.9999 | 0.2643 |
表3 水分子均方位移的线性拟合参数和扩散系数
Table 3 Linear fitting parameters and diffusion coefficients of mean square displacement of water molecules
NPs数量 | 拟合方程 | R2 | Dc/(Å2/ps) |
---|---|---|---|
0 | y=1.132x+1.297 | 0.9995 | 0.1887 |
1 | y=1.253x+7.265 | 0.9991 | 0.2088 |
2 | y=1.322x+4.610 | 0.9998 | 0.2203 |
3 | y=1.371x+5.423 | 0.9996 | 0.2285 |
4 | y=1.473x+2.898 | 0.9998 | 0.2455 |
5 | y=1.586x+0.363 | 0.9999 | 0.2643 |
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