厦门大学学报（自然科学版）2016，Vol.55Issue(2)：155-161,7.DOI:10.6043/j.issn.0438-0479.2016.02.002
褐煤模型化合物中官能团持水性质的理论研究
Theoretical Study on Water-holding Properties of the Functional Group of Lignite Model Compounds
摘要
Abstract
Density functional calculations have been used to explore the interactions between the water and the functional group of lignite structural components,and the effects of water-holding capacity and local chemical environment on moisture adsorption and desorption of lignite model compounds have been discussed.An approximate thermodynamic relation has been derived based on the thermodynamic cycle to evaluate the temperature and pressure influence in dewatering process.The results indicate that the depend-ence of the critical dewatering temperature on pressure is not remarkable.Under elevated pressure,the desorbed water molecules may prefer in an aggregate state,which can lower the dewatering energy consumption.关键词
密度泛函计算/褐煤/持水官能团/脱水/热力学公式Key words
density function theory calculations/lignite/water-holding functional groups/dewatering/thermodynamics values分类
化学化工引用本文复制引用
张向飞,孙铭骏,郭娟娟,冯莉,曹泽星..褐煤模型化合物中官能团持水性质的理论研究[J].厦门大学学报（自然科学版）,2016,55(2):155-161,7.基金项目
国家自然科学基金(21133007) （21133007）
国家重点基础研究发展计划(973 计划)(2012CB214900) （973 计划）
