不同含氧官能团对煤润湿性影响的分子动力学模拟研究  

Molecular dynamics simulation study on influence of different oxygen-containing functional groups on coal wettability

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作  者:王岩 WANG Yan(China Coal Technology&Engineering Group Shenyang Research Institute,Shenyang Liaoning 110016,China;State key Laboratory of Coal Mine Disaster Prevention and Control,Fushun Liaoning 113122,China)

机构地区:[1]中煤科工集团沈阳研究院有限公司,辽宁沈阳110016 [2]煤矿灾害防控全国重点实验室,辽宁抚顺113122

出  处:《中国安全生产科学技术》2024年第7期114-120,共7页Journal of Safety Science and Technology

摘  要:为了探究不同含氧官能团对煤润湿性的影响规律,基于分子动力学(molecular dynamics,MD)理论,构建4个不同含氧官能团模拟系统(—COOH、—OH、—CO及—OCH 3),通过模拟接触角、分子相对体积分数、径向分布函数及相互作用能结果,详细分析含氧官能团对煤润湿性的影响规律。研究结果表明:模拟平衡后,在—COOH体系中水团簇的接触角为18.65°,相互作用能为-1049.19 kcal/mol,并形成371.64个氢键。在—OH体系中水团簇的接触角为25.37°,相互作用能为-563.83 kcal/mol,并形成178.03个氢键。在—CO体系中水团簇的接触角为30.10°,相互作用能为-444.25 kcal/mol,并形成58.34个氢键。在—OCH 3体系中水团簇的接触角为59.96°,相互作用能为-149.00 kcal/mol,并形成13.25个氢键。水团簇与不同含氧官能团体系的接触角越小,形成的氢键越多,相互作用能绝对值越大,对煤亲水性增强作用越好,这与分子相对体积分数和径向分布函数分析结果一致;不同含氧官能团对煤亲水性增强作用排序为—COOH>—OH>—CO>—OCH 3。研究结果可为研究煤表面润湿性及其应用提供相关参考。In order to explore the influence of different oxygen-containing functional groups on coal wettability,based on the molecular dynamics(MD)theory,the simulation systems of four different oxygen-containing functional groups(—COOH,—OH,—CO and—OCH 3)were constructed,and the influence of these oxygen-containing functional groups on coal wettability was analyzed in detail by simulating the contact angle,molecular relative volume fraction,radial distribution function and interaction energy.The results show that after simulating equilibrium,the contact angle of water clusters in the—COOH system is 18.65°,the interaction energy is-1049.19 kcal/mol,and 371.64 hydrogen bonds are formed.In the—OH system,the contact angle of water clusters is 25.37°,the interaction energy is-563.83 kcal/mol,and 178.03 hydrogen bonds are formed.In the—CO system,the contact angle of water clusters is 30.10°,the interaction energy is-444.25 kcal/mol,and 58.34 hydrogen bonds are formed.In the—OCH 3 system,the contact angle of water clusters is 59.96°,the interaction energy is-149.00 kcal/mol,and 13.25 hydrogen bonds are formed.The smaller the contact angle between water clusters and different oxygen-containing functional groups,the more hydrogen bonds are formed,the greater the absolute value of interaction energy,and the better the enhancing effect of coal hydrophilicity,which is consistent with the analysis results of molecular relative volume fraction and radial distribution function.The order of enhancing coal hydrophilicity by different oxygen-containing functional groups is—COOH>—OH>—CO>—OCH 3.The research results can provide relevant reference for the study of coal surface wettability and its application.

关 键 词:含氧官能团 煤润湿性 分子相对体积分数 径向分布函数 相互作用能 氢键作用 

分 类 号:X964[环境科学与工程—安全科学]

 

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