分子动力学模拟在分散剂/表面活性剂在煤颗粒表面吸附机理方面的研究进展

吕冬梅; 吴慧君; 陈健朋; 聂云昊; 边国琴; 李静; 龚树文

doi:10.19906/j.cnki.JFCT.2023069

分子动力学模拟在分散剂/表面活性剂在煤颗粒表面吸附机理方面的研究进展

doi: 10.19906/j.cnki.JFCT.2023069

聊城大学, 化学化工学院, 山东聊城, 252000

基金项目: 国家自然科学基金 (季铵盐双子表面活性剂对石油焦成浆性能的影响及机理研究)

详细信息

通讯作者:
Tel: 13561239273, E-mail: gongshw@lcu.edu.cn

中图分类号: TQ53
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- 文章访问数: 36
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- 被引次数: 0
出版历程
- 收稿日期: 2023-06-28
- 修回日期: 2023-08-25
- 录用日期: 2023-09-06
- 网络出版日期: 2023-09-18

Research progress of molecular dynamics simulation on adsorption mechanisms of dispersants/surfactants on the surface of coal particles

Liaocheng University, School of Chemistry and Chemical Engineering, Liaocheng 252000, China

Funds: The project was supported by National Natural Science Foundation of China (Research on influence of quaternary ammonium Gemini surfactant on the properties of petroleum coke water slurry and its mechanisms).

摘要

摘要: 本研究从力场、几何优化、牛顿运动方程、周期性边界条件、系宗、控温控压方法、步长步数等方面简述了分子动力学模拟的基本原理。目前，煤大分子的构建方法有三种：经典模型、自主构建模型和含氧官能团修饰的石墨烯层模型。分子动力学模拟结果中，吸附构型的图像信息可以直接观察分散剂/表面活性剂在煤颗粒表面的吸附情况及吸附历程，而密度分布曲线、均方根位移、吸附能等定量结果可以揭示分散剂/表面活性剂的吸附机理。分子动力学模拟与实验方法相结合可以从微观和宏观两个角度揭示分散剂/表面活性剂在煤颗粒表面吸附模式，将为分散剂和浮选剂的开发和应用提供重要的理论支撑。
- 分子动力学模拟 /
- 分散剂 /
- 表面活性剂 /
- 煤颗粒 /
- 吸附机理
Abstract: Molecular dynamics simulation (MD) has become an indispensable means to study the adsorption mechanism of dispersants/surfactants on the surface of coal particles. In this paper, the basic principle of MD is described in terms of force field, geometry optimization, Newton equation of motion, periodic boundary condition, ensemble, temperature and pressure control method, step size and step number. At present, there are three methods for constructing coal macromolecules: classical model, self-constructing model, the graphene layer modified by oxygen-containing functional groups. In the results of MD, the image information of adsorption configuration can directly observe the adsorption status and adsorption process, and the quantitative results, including density distribution curve, root mean square displacement of water, and adsorption energy, can reveal the adsorption mode of dispersant/surfactant. MD combined with experimental methods can shed light on the adsorption mechanism of dispersants/surfactants on the surface of coal particles from both microscopic and macroscopic perspectives, which will provide important theoretical support for the development and application of the dispersant and flotation agent.
- Molecular dynamics simulation /
- Dispersant /
- Surfactant /
- Coal particle /
- Adsorption mechanism

HTML全文

图 1 Hatcher次烟煤模型^[32]、Wender褐煤模型^[33]和Wiser烟煤模型^[34]

Figure 1 The model of Hatcher sub-bituminous coal^[32], and Wender lignite^[33] and Wiser bituminous coal^[34]

下载: 全尺寸图片幻灯片

图 2 携带含氧官能团的石墨烯大分子模型^[22]

Figure 2 The macromolecular model of a single-layer graphene with certain amount of oxygen-containing functional groups^[22](with permission from Elsevier)

下载: 全尺寸图片幻灯片

图 3 G₁₄、NSF、G₁₄ + NSF在LQ石油焦颗粒表面的吸附构型图^[46]

Figure 3 The stable configuration of the three adsorption systems (a) G₁₄ on LQ by the lateral horizontal adsorption; (b) cation-π interaction between naphthalene nucleus of NSF and -N(CH₃)${}_4^+ $ of G₁₄; (c) electrostatic interaction between −${\rm{SO}}_3^- $ of NSF and -N (CH₃)${}_4^+ $ of G₁₄ on LQ^[46](with permission from Elsevier)

下载: 全尺寸图片幻灯片

图 4 十二烷（D）和正戊酸（A）的加入顺序（D + A、A + D、M）对吸附过程的影响^[22]

Figure 4 The snapshots of the adsorption structure of mixed collectors with different addition sequences (D + A，A + D，M) on the low-rank coal surface^[22] (with permission from Elsevier)

下载: 全尺寸图片幻灯片

表 1 不同体系吸附能数据对比

Table 1 Comparison of adsorption energy data of different systems

	Equation	Result /(kJ·mol⁻¹)	Reference
公式(1)	E_ads = (E_t − E_S − E_{C + W} − E_C − E_{W + S} + E_W + E_{S + C}) /2	−1470.4	Reference 1^[8]
		−184.46	Reference 2^[35]
		−54.45	Reference 3^[45]
公式(2)	E_ads = E_t − E_surface − E_dispersant	−1427.65	Reference 4^[40]
公式(2)	E_ads = E_t − E_surface − E_dispersant	−96.24	Reference 5^[48]
公式(3)	E_ads = E_t − (E_{C + W} + E_{S + W}) + E_W	−92.37	Reference 6^[9]

下载: 导出CSV

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