铝用炭阳极的高温工序是阳极生产过程中有害气体的主要排出阶段，同时也会对成品阳极质量有重要的影响。根本原因是由于煅烧过程中含氮、硫分子基团的脱出，以及焙烧过程中生阳极内孔隙和裂纹的生成。项目拟在多方面检测的基础上，首先探究两大高温工艺所处理物料（生石油焦、煅后焦和煤沥青）的微观结构特性并构建高精度的多尺度分子结构模型（包含50—10000+原子）；其次，使用反应力场分子动力学（ReaxFF MD）的手段精确模拟和分析高温工序下物料的复杂反应特性及碳结构演变规律。项目将重点探究高温煅烧和焙烧中挥发分和N、S元素脱出及转换机理，沥青在升温过程中的碳结构演变规律（结焦过程），焙烧过程中生阳极内部沥青与煅后焦间碳结构的构合及孔隙和裂纹的形成机理。项目研究可以为阳极制备中的高温烟气治理提供有害废气成因参考，同时为降低阳极孔隙率和裂纹提供理论依据，促进阳极的清洁生产和致密化高质量阳极的制备。

The high-temperature processes exhaust harmful gases， and have important influences on the quality of produced anode. The ultimate causes are the removal of N/S-containing molecular groups in calcination, and the pores/carks formed in baking. The proposal will investigate the microstructure characteristics of materials (green petroleum coke, calcined coke, and coal tar pitch) processed in these high-temperature processes with instrumental analysis, and build high-accuracy multiscale molecular structure models (contained 50—10000+ atoms). Then, based on models, proposal will simulate the complex reactivities and carbon structural evolutions of these materials via reactive force field molecular dynamics (ReaxFF MD) simulations. The proposal will be focused on the removal and transformation mechanisms of volatile, N and S elements in calcination and baking, carbon structural evolution of coal tar pitch with temperature increased (coking process), the construction mechanism between coal tar pitch and calcined coke, and the formations of pores and cracks in green anode during baking. The intended achievements will provide references for the treatment of high-temperature waste gases, reducing anode porosity and cracks, be beneficial to cleaner high-temperature processes and densified high-quality anode production of carbon anode industry.