In this study, low-rank coal-water slurry (LCWS) was prepared using polyoxyethylene dodecylphenol ether (PDPE) and polyoxyethylene lauryl ether (PLE), respectively. A combination of experiments and simulations was used to investigate the pulping properties and microscopic mechanism of the LCWS samples prepared using the two agents, so as to explore the influence of benzene ring on the performance of dispersant. The results of the LCWS preparation experiments revealed that the pulp-forming performance of PDPE exceeded that of PLE. When LCWS concentration is 62%, 64%, and 66%, the apparent viscosity corresponding to PDPE is 247.80, 504.17, and 653.10 mPa·s, and the apparent viscosity corresponding to PLE is 548.10, 1470.61, and 1549.98 mPa·s, respectively. The C₁₀₀₀ (When the apparent viscosity is 1000 mPa·s, the corresponding concentration of LCWS is defined as C₁₀₀₀) values of PDPE and PLE are 67.60% and 62.95%, respectively. In addition to the van der Waals forces and hydrogen bonds between the PDPE and/or PLE molecules and coal, the benzene rings of PDPE present π-π stacking effect with the aromatic rings of coal. That could facilitate and strengthen the adsorption of PDPE on coal, which would be conducive to further improving the dispersion of coal particles. The two dispersants have no significant difference in effect on the pyrolysis of LCWS. The simulation results indicated that the times for PDPE and PLE molecules to reach flat adsorption state on coal are approximately 290 and 565 ps, respectively. The self-diffusion coefficient (D) of the PDPE and PLE on coal is 3.16 × 10⁻⁶ and 6.57 × 10⁻⁶ m²/s, respectively, and their interaction energies with coal are 785.71 and 648.60 kcal/mol, respectively. The results of the simulation calculations demonstrated that PDPE adsorbed on coal easier than PLE, and its binding is more stable than that of PLE owing to the π-π stacking effect, which is conducive to uniform dispersion of coal in solution. The simulation results confirmed the experimental results.

在这项研究中，分别使用聚氧乙烯十二烷基苯酚醚（PDPE）和聚氧乙烯月桂基醚（PLE）制备了低级煤水浆（LCWS）。实验与模拟相结合，研究了两种试剂制备的LCWS样品的制浆性能和微观机理，以探讨苯环对分散剂性能的影响。LCWS制备实验的结果表明，PDPE的纸浆形成性能超过了PLE。当LCWS浓度为62％，64％和66％时，对应于PDPE的表观粘度分别为247.80、504.17和653.10 mPa·s，对应于PLE的表观粘度分别为548.10、1470.61和1549.98 mPa·s。 。该Ç ₁₀₀₀（当表观粘度为1000 mPa·s时，对应的LCWS浓度定义为C ₁₀₀₀）。PDPE和PLE的值分别为67.60％和62.95％。除了PDPE和/或PLE分子与煤之间的范德华力和氢键外，PDPE的苯环还具有与煤的芳环的π-π堆积效应。这可以促进并加强PDPE在煤上的吸附，这将有利于进一步改善煤颗粒的分散性。两种分散剂对LCWS的热解作用没有显着差异。仿真结果表明，PDPE和PLE分子在煤上达到平坦吸附状态的时间分别约为290 ps和565 ps。自扩散系数（D）在煤上的PDPE和PLE分别为3.16×10 ^-6和6.57×10 ^-6 m ² / s，它们与煤的相互作用能分别为785.71和648.60 kcal / mol。模拟计算结果表明，PDPE比PLE更容易吸附在煤上，并且由于π-π堆积效应，其结合比PLE更稳定，有利于煤在溶液中的均匀分散。仿真结果证实了实验结果。