Chemical Industry and Engineering Progress ›› 2020, Vol. 39 ›› Issue (1): 137-144.DOI: 10.16085/j.issn.1000-6613.2019-0549
• Energy processes and technology • Previous Articles Next Articles
Guangsheng LI(),Qiang XIE(),Xianglan ZHANG,Haiyong ZHANG
Received:
2019-04-10
Online:
2020-01-14
Published:
2020-01-05
Contact:
Qiang XIE
通讯作者:
解强
作者简介:
李光升(1996—),男,博士研究生,研究方向为煤基液体产物的精细化分离。E-mail: 基金资助:
CLC Number:
Guangsheng LI,Qiang XIE,Xianglan ZHANG,Haiyong ZHANG. Solubility of phenolic compounds in low temperature coal tar based on molecular simulation[J]. Chemical Industry and Engineering Progress, 2020, 39(1): 137-144.
李光升,解强,张香兰,张海永. 基于分子模拟的低温煤焦油中酚类化合物的溶解特性[J]. 化工进展, 2020, 39(1): 137-144.
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URL: https://hgjz.cip.com.cn/EN/10.16085/j.issn.1000-6613.2019-0549
组分 | 结构差异 | 典型化合物 |
---|---|---|
酚类化合物 | 烷基取代基碳数 | 苯酚、邻甲基苯酚、邻乙基苯酚、邻丙基苯酚、邻叔丁基苯酚 |
烷基取代基数量 | 苯酚、邻甲基苯酚、2,3-二甲基苯酚 | |
烷基取代基位置 | 邻甲酚、间甲酚、对甲酚 | |
羟基数量 | 苯酚、邻苯二酚 | |
羟基位置 | 邻苯二酚、间苯二酚、对苯二酚 | |
芳香烃 | 烷基取代基碳数 | 苯、甲苯、乙苯、异丙苯 |
烷基取代基数量 | 苯、甲苯、邻二甲苯 | |
烷基取代基位置 | 邻二甲苯、间二甲苯、对二甲苯 | |
苯环数量 | 苯、萘、蒽 | |
脂肪烃 | 直链烃碳链长短 | 正己烷、正十二烷、正二十二烷 |
环状烃与直链烃 | 正己烷、环戊烷、环己烷 | |
杂环氮化物 | 苯环数量等 | 吡啶、喹啉、吲哚、咔唑 |
含硫化合物 | 苯环数量等 | 噻吩、苯并噻吩、二苯并噻吩 |
组分 | 结构差异 | 典型化合物 |
---|---|---|
酚类化合物 | 烷基取代基碳数 | 苯酚、邻甲基苯酚、邻乙基苯酚、邻丙基苯酚、邻叔丁基苯酚 |
烷基取代基数量 | 苯酚、邻甲基苯酚、2,3-二甲基苯酚 | |
烷基取代基位置 | 邻甲酚、间甲酚、对甲酚 | |
羟基数量 | 苯酚、邻苯二酚 | |
羟基位置 | 邻苯二酚、间苯二酚、对苯二酚 | |
芳香烃 | 烷基取代基碳数 | 苯、甲苯、乙苯、异丙苯 |
烷基取代基数量 | 苯、甲苯、邻二甲苯 | |
烷基取代基位置 | 邻二甲苯、间二甲苯、对二甲苯 | |
苯环数量 | 苯、萘、蒽 | |
脂肪烃 | 直链烃碳链长短 | 正己烷、正十二烷、正二十二烷 |
环状烃与直链烃 | 正己烷、环戊烷、环己烷 | |
杂环氮化物 | 苯环数量等 | 吡啶、喹啉、吲哚、咔唑 |
含硫化合物 | 苯环数量等 | 噻吩、苯并噻吩、二苯并噻吩 |
物质 | 分子数量 | 质量分数/% |
---|---|---|
苯酚 | 1331 | 45.1 |
苯 | 1080 | 30.4 |
正己烷 | 500 | 15.5 |
吲哚 | 143 | 6 |
苯并噻吩 | 63 | 3 |
物质 | 分子数量 | 质量分数/% |
---|---|---|
苯酚 | 1331 | 45.1 |
苯 | 1080 | 30.4 |
正己烷 | 500 | 15.5 |
吲哚 | 143 | 6 |
苯并噻吩 | 63 | 3 |
物质 | 分子数量 | 密度①/g·cm-3 | 密度②/g·cm-3 |
---|---|---|---|
苯酚 | 200 | 1.083 | 1.0576 |
苯 | 200 | 0.863 | 0.8737 |
正己烷 | 200 | 0.661 | 0.6603 |
吲哚 | 200 | 1.098 | 1.22 |
苯并噻吩 | 200 | 1.130 | 1.165 |
物质 | 分子数量 | 密度①/g·cm-3 | 密度②/g·cm-3 |
---|---|---|---|
苯酚 | 200 | 1.083 | 1.0576 |
苯 | 200 | 0.863 | 0.8737 |
正己烷 | 200 | 0.661 | 0.6603 |
吲哚 | 200 | 1.098 | 1.22 |
苯并噻吩 | 200 | 1.130 | 1.165 |
物质 | 混合能/kJ·mol-1 |
---|---|
苯酚-吲哚 | -0.396 |
苯酚-喹啉 | -1.357 |
苯酚-吡啶 | -5.745 |
苯酚-咔唑 | 12.641 |
物质 | 混合能/kJ·mol-1 |
---|---|
苯酚-吲哚 | -0.396 |
苯酚-喹啉 | -1.357 |
苯酚-吡啶 | -5.745 |
苯酚-咔唑 | 12.641 |
物质 | 混合能/kJ·mol-1 |
---|---|
苯酚-噻吩 | 5.303 |
苯酚-苯并噻吩 | 2.535 |
苯酚-二苯并噻吩 | 24.694 |
物质 | 混合能/kJ·mol-1 |
---|---|
苯酚-噻吩 | 5.303 |
苯酚-苯并噻吩 | 2.535 |
苯酚-二苯并噻吩 | 24.694 |
物质 | Einter/×103 kJ·mol-1 |
---|---|
苯酚-苯 | -34.86 |
苯酚-正己烷 | -13.57 |
苯酚-吲哚 | -7.00 |
苯酚-苯并噻吩 | -2.26 |
物质 | Einter/×103 kJ·mol-1 |
---|---|
苯酚-苯 | -34.86 |
苯酚-正己烷 | -13.57 |
苯酚-吲哚 | -7.00 |
苯酚-苯并噻吩 | -2.26 |
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