随着我国浅部煤炭资源日渐枯竭，煤矿开采已向深部转移，深部煤层具有低孔、低渗的特征。高效开发深部煤层气对优化我国能源结构、缓解天然气供给压力具有重要意义。水力压裂技术作为一种经典且被普遍应用的煤层增透技术一直是国内外学者关注的重点，其中压裂液对煤体的润湿性影响及压裂液作用下煤层气吸附扩散机理是利用水力压裂技术开采煤层气过程中的关键问题。本文基于巨正则系综蒙特卡洛（GCMC）和分子动力学（MD）方法，构建了固（煤）-气（煤层气）-液（表面活性剂）三相作用的体系模型，从微观角度探究了纳米颗粒分别复合阳离子表面活性剂CTAB、阴离子表面活性剂SDBS和非离子表面活性剂VAEO₈对煤体润湿性及煤层气吸附扩散的影响，主要结论如下：

采用实验和分子模拟相结合的研究方法从宏观、微观两个角度对纳米颗粒复合不同种类表面活性剂对煤的润湿性进行了研究。发现三种表面活性剂中，阴离子表面活性剂SDBS可增强煤体亲水性，对煤的润湿性效果最好；阳离子表面活性剂CTAB和非离子表面活性剂VAEO₈增强煤体疏水性，其中非离子表面活性剂VAEO₈对煤体润湿性效果次之，阳离子表面活性剂CTAB润湿煤的效果最差。纳米颗粒和表面活性剂具有协同降低固-液界面张力的作用。

构建了固（煤）-气（CH₄）-液（表面活性剂）三相作用的体系模型，从吸附构型、吸附量、相互作用能、相对浓度分布和扩散系数几方面，探讨了纳米颗粒分别复合阳离子表面活性剂CTAB、阴离子表面活性剂SDBS和非离子表面活性剂VAEO₈对CH₄吸附/解吸及扩散的影响规律。结果表明：表面活性剂和纳米颗粒在润湿效应及静电力作用下渗吸进入孔隙中占据煤表面CH₄的吸附位点，造成煤基质处CH₄相对浓度降低，孔隙中游离态CH₄增多。无纳米颗粒时，阴离子表面活性剂SDBS促进CH₄解吸效果最好；而阳离子表面活性剂CTAB和非离子表面活性剂VAEO₈导致CH₄解吸能力变弱。纳米颗粒复合表面活性剂促进CH₄的解吸效果优于无纳米颗粒时相应的表面活性剂促进CH₄的解吸效果。加入纳米颗粒后，煤体系中静电力及相互作用能均升高。原煤体系中CH₄扩散系数>表面活性剂煤体系中CH₄扩散系数>纳米颗粒复合表面活性剂煤体系中CH₄扩散系数。

基于全原子的Wiser煤结构单元，耦合纳米颗粒复合表面活性剂与煤体相互作用，建立固-气-液三相作用煤层气吸附模型，通过MD和GCMC方法构建了四种煤体系（干燥煤体系、含水煤体系、表面活性剂处理煤体系和纳米颗粒复合表面活性剂处理煤体系），研究了CH₄、CO₂、N₂单元气体及CH₄/CO₂/N₂三元混合气体在四种煤体系中的吸附行为。从体系气体吸附分布、气体密度分布、吸附量、吸附选择性及体系能量变化等方面探讨了纳米颗粒分别复合阳离子表面活性剂CTAB、阴离子表面活性剂SDBS和非离子表面活性剂VAEO₈对CH₄/CO₂/N₂吸附的影响。结果表明：四种体系中气体密度大小均为：CO₂ > CH₄ > N₂。

As China's shallow coal resources become increasingly depleted, coal mining has shifted to the deeper parts of the coal seams, which are characterised by low porosity and low permeability. The efficient development of deep coalbed methane is of great significance to optimise China's energy structure and relieve the pressure on natural gas supply. Hydraulic fracturing technology, as a classical and commonly applied coal seam permeability enhancement technology, has been the focus of scholars at home and abroad, among which the influence of fracturing fluid on the wettability of the coal body and the mechanism of coal bed methane adsorption and diffusion under the action of fracturing fluid are key issues in the process of coal bed methane extraction using hydraulic fracturing technology. A microscopic examination of the wettability of coal body and CBM adsorption and diffusion, with nanoparticles combined with cationic surfactant CTAB, anionic surfactant SDBS, and non-ionic surfactant VAEO₈, was conducted in this work, utilizing a three-phase system model of solid (coal)-gas (CBM)-liquid (surfactant) constructed using the giant regular system synthesis Monte Carlo (GCMC) and molecular dynamics (MD) methods. The main findings are as follows:

The wettability of coal by nanoparticles compounded with different types of surfactants was investigated from both macroscopic and microscopic perspectives using a combination of experimental and molecular simulation. It was found that among the three surfactants, anionic surfactant SDBS enhanced the hydrophilicity of coal and had the best wetting effect on coal, while the cationic surfactant CTAB and the non-ionic surfactant VAEO₈ enhanced the hydrophobicity of coal, in which the non-ionic surfactant VAEO₈ having the second best wetting effect on coal and the cationic surfactant CTAB having the worst wetting effect on coal. Nanoparticles and surfactants had a synergistic effect in reducing the solid-liquid interfacial tension.

The effects of nanoparticles compounded with cationic surfactant CTAB, anionic surfactant SDBS and nonionic surfactant VAEO₈ on CH₄ adsorption/desorption and diffusion were investigated in terms of adsorption configuration, adsorption amount, interaction energy, relative concentration distribution and diffusion coefficient by constructing a system model of solid (coal)-gas (CH₄)-liquid (surfactant) three-phase interaction patterns. The results showed that the surfactant and nanoparticles penetrated into the pores to occupy the adsorption sites of CH₄ on the coal surface under the effect of wetting and electrostatic force, resulting in the decrease of the relative concentration of CH₄ at the coal matrix and the increase of the free CH₄ in the pores. In the absence of nanoparticles, anionic surfactant SDBS promoted CH₄ desorption best, whereas cationic surfactant CTAB and nonionic surfactant VAEO₈ led to weaker CH₄ desorption. The desorption of CH₄ promoted by the nanoparticle composite surfactant was better than the desorption of CH₄ promoted by the corresponding surfactant in the absence of nanoparticles. The electrostatic force and interaction energy in the coal system were elevated after the addition of nanoparticles. CH₄ diffusion coefficient in the raw coal system > CH₄ diffusion coefficient in the surfactant coal system > CH₄ diffusion coefficient in the nanoparticle composite surfactant coal system.

Based on the all-atomic Wiser coal structural unit, coupled nanoparticle composite surfactant interaction with the coal body, a solid-gas-liquid three-phase interaction coal-bed methane adsorption model was established, and four coal systems (dry coal system, aqueous coal system, surfactant-treated coal system and nanoparticle composite surfactant-treated coal system) were constructed by combined MD and GCMC methods to simulate the adsorption behavior of CH₄, CO₂, N₂ unit gas and CH₄/CO₂/N₂ ternary gas mixture in the four coal systems. The adsorption behavior of nanoparticles compounded with cationic surfactant CTAB, anionic surfactant SDBS and nonionic surfactant VAEO₈ on CH₄/CO₂/N₂ adsorption was investigated from the aspects of system gas adsorption distribution, gas density distribution, adsorption amount, adsorption selectivity and system energy change. The results showed that the gas density in all four systems was CO₂ > CH₄ > N₂.

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