陕北兰炭（半焦）产量在全国排名第一，且逐年增加，在兰炭生产、运输过程中产生了大量的兰炭粉，因粒径过小无法满足工艺要求被作为低价燃料直接出售或作为废弃物堆弃处理，造成了严重的资源浪费及环境污染，如何实现兰炭粉的合理利用成为了企业和社会迫切关注的问题。因燃烧时的污染物排放量远低于原煤，兰炭被认为是一种极具潜力的清洁能源，利用兰炭粉制浆不仅可以获得一种新型高效的浆体燃料，缓解石油供需紧张，同时可以拓展兰炭下游产业链，极大限度地提高兰炭资源利用率。但由于兰炭在热解过程中挥发分缺失、孔隙发达且润湿性差，导致高浓度兰炭浆的制备受到极大限制。针对以上问题，本文采用价格低廉的兰炭粉代替原煤，在优化兰炭浆制备工艺的基础上，引入焦化废水、煤泥作为第二相制浆，以期制备出高性能兰炭浆，同时实现废弃物资源化利用。基于实验研究结果，借助分子模拟手段进一步探究分散剂反应活性及兰炭浆体系内物质的微观作用机制，旨在从分子层面上揭示了兰炭浆的浆体特性及稳定机理，为兰炭浆及其他浆体燃料的提浓、降粘技术提供一定的理论依据和技术支持。

以陕北神府兰炭粉为研究对象，采用单因素分析法，探讨不同粒度级配、分散剂种类及用量对兰炭成浆性的影响，得到最佳的神府兰炭制浆工艺。相比于Alfred级配标准，Texaco级配条件下兰炭颗粒粒度分布范围更宽，兰炭浆具有较低的稳定性指数和较少的析水率；分散剂主要通过改善兰炭表面润湿性，增加兰炭颗粒间静电斥力而达到分散作用；在Texaco级配条件下，添加0.8 wt% SH分散剂兰炭浆的综合性能最好，最大固体浓度可达到65.52 wt%。

分别引入焦化废水和煤泥制备兰炭浆，进一步探究焦化废水及混掺煤泥对兰炭浆成浆性的影响。研究发现：焦化废水代替去离子水制浆对兰炭浆的成浆性起到促进作用，有利于制备出高浓度、低粘度的兰炭浆；焦化废水可以降低兰炭浆的着火温度，改善浆体的燃烧性能；焦化废水中酚类物质可以降低兰炭浆的粘度，氨氮类物质可以提升兰炭浆的稳定性，从而改善浆体性能。适量煤泥的加入一方面可以提高浆体内颗粒的堆积效率，另一方面通过增加体系内含氧结构和粘土矿物含量，促进三维空间结构的形成从而提高兰炭浆的稳定性；当煤泥添加量为15 wt%时，浆体具有较好的成浆性，静置7天后析水率仅为3.09 wt%且无明显沉淀产生；煤泥的加入对分散剂SLS具有更好的吸附性能，改善了SLS的分散效果，使用SLS分散剂有利于制备含煤泥的高性能兰炭浆；分散剂在不同体系中的吸附都符合准二级动力学模型。

基于兰炭样品的固体核磁、红外、X射线光电子能谱和高分辨透射电镜分析，获得了兰炭的芳香结构特征参数：芳碳率为0.89、芳香桥碳与周碳之比为0.46、芳香缩合环数以3×3以下为主。结合元素分析结果，通过对比预测的核磁谱图与实验谱图调整结构，构建了与实际特征相匹配的神府兰炭大分子结构模型（分子式为C₁₈₅H₇₄N₂O₂₂，分子量为2674），为从分子层面上研究兰炭浆内分散剂与兰炭相互作用机制奠定了基础。

采用量子化学密度泛函方法（DFT），考察了兰炭的表面结构特性、分散剂与水的相互作用以及分散剂在兰炭/煤泥模型结构表面的反应活性。结果表明：兰炭结构中的氧原子可以通过静电作用吸附水分子，但与低阶煤相比，含氧量低的兰炭对水分子的吸附能力较弱；阴离子分散剂头基上的O是分散剂发生反应的活性位点；在H₂O与分散剂发生吸附的过程中，水分子易于向阴离子分散剂上的氧原子靠近，兰炭分子也与分散剂上的氧原子具有较高的反应活性；四种分散剂中，分散剂SH对水和兰炭富氧结构单元都具有较强的吸附活性。对于煤泥兰炭浆体系，构建了五种含氧官能团和高岭石（001）面作为模型化合物以模拟煤泥结构，分散剂在高岭石表面主要是通过分散剂的O 2p轨道与高岭石表面的H 1s轨道之间的键合作用形成稳定的吸附构型；SLS与高岭石之间的吸附能绝对值明显高于SH和H₂O，说明SLS与煤泥中高岭石有较强的吸附作用。

采用分子动力学方法（MD）研究兰炭浆体系的流动性和稳定性的微观机理发现：分散剂的加入可以增加兰炭表面的极性基团，增强兰炭的润湿性，并通过降低体系中水分子的扩散系数产生水化膜而提高兰炭浆稳定性；四种分散剂存在时，兰炭浆体系的界面层厚度大小依次为SDS > SH > SLS > NNO，界面层厚度与兰炭浆的稳定性呈正相关；苯酚会占据兰炭表面的活性位点，与分散剂SH存在竞争吸附，阻碍分散剂对兰炭表面的润湿性调控，而NH₄Cl可以有效减弱兰炭与水相之间的界面斥力，提高兰炭表面的亲水性；分散剂SH对煤泥中无机组分（高岭石）表面的调控能力较弱，而吸附SLS可以明显降低了H₂O在体系中的扩散系数，有利于形成水化膜；与兰炭体系相比，水分子更容易在煤泥有机组分（煤大分子）周围聚集，验证了煤泥表面具有更强的润湿性；水/分散剂/低阶煤界面模型的空间平衡构型中，分散剂SH和SLS都吸附在水/煤界面，而SLS在煤泥的有机组分（煤大分子）的表面形成了更多的氢键，吸附构型更加稳定，与实验所得分散剂的吸附特性结论一致。

The output of semi-coke in Northern Shaanxi ranks the first in China and increases year by year. A large amount of semi-coke powder, produced in the production and transportation of semi-coke, is mostly disposed as waste or sold directly as cheap fuel because of the unreachable in size requirement, causing the serious environmental pollution and resource waste. How to realize the reasonable utilization of semi-coke powder has become an urgent concern of enterprises and society. Because the emission of pollutants during combustion is much lower than that of raw coal, semi-coke is considered as a potential clean energy. The preparation of the semi-coke water slurry can not only obtain a new type of high efficiency slurry fuel to alleviate the shortage of oil supply, but also expand the downstream industry chain of semi-coke, which can greatly improve the utilization rate of semi-coke resources. However, due to the lack of volatiles, developed pores and poor surface wettability, the preparation of high concentration semi-coke water slurry is greatly limited. In view of the above problems, in this paper, low-cost semi-coke powder was used as raw material instead of raw coal to prepare fuel slurry. On the basis of optimizing the preparation process of semi-coke water slurry, coking wastewater and coal slime were introduced as the second phase to prepare high-performance semi-coke water slurry and realize the resource utilization of waste. Based on the experimental results, the reaction activity of dispersants and the micro mechanism of the substances in semi-coke water slurry system were further explored by means of molecular simulation. The aim of this study is to reveal the slurry characteristics and stability mechanism of the semi-coke water slurry at the molecular level, so as to provide theoretical basis and technical support for the concentration and viscosity reduction technology of semi-coke water and other slurry fuels.

Taking Shenfu semi-coke powder in Northern Shaanxi Province as the research object, the effects of different particle size distribution, dispersant type and dosage on the slurry ability of semi-coke water slurry were studied by single factor analysis method, and the most suitable preparation process of Shenfu semi-coke water slurry was obtained. The results show that the particle size distribution range of semi-coke particles under Texaco grading condition is wider than Alfred grading standard, the stability index (TSI) of the slurry is lower and the water-liberating rate is less than Alfred. The effect of dispersants is mainly to improve the surface wettability of semi-coke and increase the electrostatic repulsion between particles; The semi-coke slurry under the Texaco grading condition, adding 0.8 wt% SH has the best comprehensive slurry performance, and the maximum solid concentration (SC_max) reaches 65.52 wt%.

Coking wastewater and coal slime were added to prepare semi-coke water slurry, and the effects of coking wastewater and coal slime on the slurry ability were further explored. The results show that coking wastewater can promote the pulpability of semi-coke water slurry, which is conducive to the preparation of semi-coke slurry with high concentration and low viscosity. At the same time, coking wastewater can reduce the ignition temperature (T_i) of the slurry and improve the combustion performance of semi-coke water slurry. Phenol in coking wastewater can reduce the viscosity of the semi-coke water slurry, and ammonia nitrogen can improve the slurry stability, thus improving the performance of the slurry. The role of coal slime in improving the ability of semi-coke water slurry is to optimize the particle size distribution as a small size material; additionally, it can improve the hydrophilicity of particulates through oxygen-containing groups and minerals, which increased the performance of semi-coke water lsurry. The slurry contenting 15 wt% coal slime has good slurry ability, the water-liberating rate is only 3.09 wt% and there is no obvious precipitation after standing for 7 days; The addition of coal slime has better adsorption performance for SLS, which improves the its dispersion effect, the use of SLS is conducive to the preparation of high-performance semi-coke slurry which containing coal slime.

Based on the analysis of ¹³C NMR, FTIR, XPS and HRTEM, the characteristic parameters of semi-coke aromatic structure were obtained. The ratio of aromatic carbon (f_a) is 0.89 and the ratio of aromatic bridge carbon to aromatic peripheral carbon is 0.46, the number of aromatic condensation ring is mainly less than 3×3. Combined with the results of ultimate analysis, the macromolecular structure of Shenfu semi-coke was constructed (chemical formula is C₁₈₅H₇₄N₂O₂₂ and molecular weight is 2674), which laid a foundation for the study of the interaction mechanism between dispersants and semi-coke from the molecular level.

The surface structure characteristics of semi-coke, the interaction between dispersants and H₂O, and the reactivity of dispersant on semi-coke/coal slime surface were investigated by DFT. The results show that the oxygen atoms in the structure of semi-coke can adsorb H₂O through electrostatic interaction, but compared with low rank coal, the adsorption capacity of semi-coke which with low oxygen content to H₂O is obviously weaker. The oxygen atoms on the head group of the anionic dispersant are the active site for the reaction. In the adsorption process with the dispersant, the water molecule is easy to approach the O atoms of dispersant, and the semi-coke also has high reaction activity with the O of the dispersant; Among the four dispersants, SH has strong adsorption activity for both the oxygen-containing model structure of semi-coke and H₂O. Five oxygen-containing functional groups and kaolinite (001) surface were constructed as model compounds to simulate the structure of coal slime, the stable adsorption configuration of dispersant on kaolinite surface is mainly formed by the bonding between O 2p orbital of dispersant and H 1s orbital of kaolinite surface. The absolute value of E_ads between SLS and kaolinite is obviously higher than that of SH and H₂O, which indicates that SLS has strong adsorption with the kaolinite of coal slime.

MD method was used to study the micro mechanism of slurry ability. The results show that the addition of dispersants can increase the polar groups on the surface of semi-coke, enhance the wettability of semi-coke and form hydration film by reducing the diffusion coefficient (D) of H₂O in the system to improve the stability of semi-coke water slurry. The interfacial thickness in semi-coke water slurry added different dispersant is SDS > SH > SLS > NNO, and the thickness of the interfacial layer was positively correlated with the stability of the slurry. Phenol will occupy the active sites on the semi-coke surface and compete with SH for adsorption, which hinders the control of wettability of semi-coke surface by dispersant; NH₄Cl can effectively reduce the interfacial repulsion between semi-coke and H₂O and improved the hydrophilicity of semi-coke surface. SH has a weak ability to control the kaolinite (001) surface, while the adsorption of SLS can significantly reduce the diffusion coefficient of H₂O in the system, which is conducive to the formation of hydration film. Compared with the semi-coke system, H₂O are easier to gather around the organic components (coal macromolecules) of coal slime, which verifies that the surface of coal slime has stronger wettability. In the spatial equilibrium configuration of water / dispersant / low rank coal interface model, both dispersant SH and SLS are adsorbed on the water / coal interface, while SLS forms more hydrogen bonds on the surface of organic components of coal slime, and the adsorption configuration is more stable, which is consistent with the experimental adsorption characteristics of dispersant.

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