理论计算在煤转化研究中的应用  

Theoretical Computation in Coal Conversion Applications

作　　者：袁慧如[1] 霍春芳[1] 董梅[1] 王建国[1] 蔡榕[1] 

机构地区：[1]中国科学院山西煤炭化学研究所,太原030001

出　　处：《科研信息化技术与应用》2012年第1期62-68,共7页E-science Technology & Application

基　　金：国家自然科学基金(20876163;20873173);国家杰出青年科学基金(20625620)

摘　　要：本文介绍了中国科学院山西煤炭化学研究所在煤转化过程所涉及的催化剂设计、催化反应机理、催化反应动力学研究与反应器设计与模拟、流场与温度场计算等方面进行的理论计算与过程模拟。这些工作为煤经合成气制备替代燃料包括汽柴油、低碳醇、二甲醚和化学品所涉及的催化剂与反应过程、能源相关的新材料、高性能炭材料相关技术的研发、放大和产业化提供了有力支持,推动了化学、化工与材料等学科的发展。This paper introduces the work of theoretical computation and process simulation for coal conversion in Shanxi Institute of Coal Chemistry, Chinese Academy of Sciences, including catalysts design, mechanisms of catalytic reaction, catalytic reaction kinetics, reactor design and simulation, flow field and temperature field calculation and other aspects. These efforts provided strong support in our institute for research, development, and industrialization of the catalysts and reaction process related to coal syngas preparation of alternative fuels （such as gasoline, diesel oil, low carbon alcohol, dimethyl ether, etc.）, and, support for the research and development of new energy materials and high performance carbon materials. It also benefited the discipline development of chemistry, chemical engineering, and materials science.

关 键 词：煤转化 理论计算 费托合成 甲醇转化 催化作用 

分 类 号：TQ426[化学工程]