无烟煤低温产气机理的量子化学计算

来源 :第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018) | 被引量 : 0次 | 上传用户：luffyzero88

【摘要】

：

　　煤在应力作用下能否发生化学变化，即煤尤其是无烟煤在低温条件下(即低于热解温度)能否因应力作用而产生气体或生烃是倍受关注的科学问题。传统观点认为，力的作用只能引起煤

【作者】

：

王瑾韩雨贞陈波珍郭光军侯泉林张志刚

【机构】

：

中国科学院地质与地球物理研究所,地球与行星物理重点实验室中国科学院大学地球科学学院,计算地球动力学重点实验室中国科学院大学化学科学学院

【出处】

：

第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)

【发表日期】

：

2018年5期

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　　煤在应力作用下能否发生化学变化，即煤尤其是无烟煤在低温条件下(即低于热解温度)能否因应力作用而产生气体或生烃是倍受关注的科学问题。传统观点认为，力的作用只能引起煤的物理结构(如孔裂隙)变化，不能影响煤的化学结构。近年来，研究者在一系列低温(低于煤的热解温度)变形实验中都发现有新气体的产生，表明应力作用可能使得煤大分子结构上键能较低的化学键断裂进而产生气体，但是气体产生的具体机理还不清楚。

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无烟煤低温产气机理的量子化学计算

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