Abstract: Since 1942, research on the coal macromolecular structure model has evolved through three stages:cognition and exploration, high-precision interpretation and visualization, and large-scale model construction and wide application. The key technologies are closely related to the efficient exploration, development, upgrading, and conversion of fossil energy, and the modelling framework is evolving towards AI-driven, high-precision, and large-scale paradigms. Integrating the existing research with elemental analysis, spectroscopic testing, and high-resolution transmission electron microscopy observation, an efficient method is proposed for constructing large-scale and high-precision coal macromolecular structure model. Supported by this method, the study systematically elucidates the macromolecular structure characteristics of deep coal seams in Ordos Basin, and constructs coal macromolecular structure model with varying maturities. Validation results demonstrate that both the physical and chemical structures of the model are highly consistent with experimental testing results. Based on the construction of high-precision and large-scale model, combined with molecular simulation and modern analytical and testing techniques, a bridge between microscopic processes and macroscopic responses has been established, enabling the coal macromolecular structure model to demonstrate broad application prospects in deep coalbed methane resource exploration and evaluation, development and production stimulation, fundamental research, and technological frontiers. Facing the dual challenges of coal organic structural complexity and high-performance computing demands, future research will pivot from static characterization to dynamic coupling and intelligent design, with key emphasis on developing efficient multiscale bridging algorithms and high-performance computing methods, thereby providing revolutionary theoretical tools for the precise and efficient exploration and sustainable development of coalbed methane.

Key words: coal molecular structure model, technical system, deep coal seams, deep coalbed methane exploration and development, challenge and prospect

摘要： 自1942年以来,煤大分子结构模型的研究历经了认知与探索阶段、高精度解译与可视化阶段以及大尺度模型构建与广泛应用阶段,其关键技术与化石能源高效勘探开发与提质转化密切相关,模型构建的技术体系逐渐呈现出智能化、高精度、大尺度的发展趋势。在现有研究基础上,结合元素分析、谱学测试及高分辨率透射电子显微镜观测,提出了一种可高效构建大尺度、高精度煤大分子结构模型的方法。以此方法为支撑,系统揭示了鄂尔多斯盆地深层煤层的大分子结构特征,并构建了不同成熟度的煤大分子结构模型。验证结果表明,模型的物理与化学结构均与实验测试结果高度吻合。基于高精度、大尺度模型的构建,进一步结合分子模拟与现代分析测试技术,搭建了微观过程与宏观响应之间的桥梁,使得煤大分子结构模型在深层煤层气资源勘探与评价、开发与增产、基础研究与技术前沿等环节均展现出广阔的应用前景。面对煤的有机结构复杂性与高性能计算需求的双重挑战,未来的研究将呈现从"静态表征"向"动态耦合"与"智能设计"转变的新趋势,重点发展高效的多尺度跨接算法与高性能计算方法,为深层煤层气精准高效勘探及绿色开发提供革命性的理论工具。

关键词: 煤分子结构模型, 技术体系, 深层煤层, 深层煤层气勘探开发, 挑战与展望