不同温度下二氧化硫与乙烷水合物体系的模拟研究
Simulation of Sulfur Dioxide and Ethane Hydrate Systems at Different Temperatures
张文宇 1刘子西 1赵漫 1谢秋云 1冯华杰1
作者信息
- 1. 海南师范大学 化学与化工学院,海南 海口 571158
- 折叠
摘要
采用分子动力学模拟计算方法,在10 MPa的压力条件下,对二氧化硫和乙烷水合物体系,分别在275、285、295、305 K等不同温度下的变化情况进行模拟研究.预测了二氧化硫、乙烷、水的扩散系数,探讨了密度、氢键数和配位数等结构性质.结果表明,水受到温度的影响较大,二氧化硫明显比乙烷更容易与水结合,乙烷被水和二氧化硫排挤而大量聚集,能够达到利用二氧化硫置换和收集乙烷的目的.
Abstract
Molecular dynamics simulations were used to study the variation of sulfur dioxide and ethane hydrate systems at different temperatures of 275,285,295 and 305 K under the pressure condition of 10 MPa.The diffusion coefficients of sul-fur dioxide,ethane,and water were predicted,and structural properties such as density,hydrogen bonding number,and co-ordination number were explored.The results showed that water was more influenced by temperature,and sulfur dioxide was more easily combined with water,while ethane was crowded out by water and sulfur dioxide and accumulates in large quantities to achieve the purpose of collecting and displacing ethane.
关键词
二氧化硫/乙烷/水/分子动力学模拟/扩散系数Key words
sulfur dioxide/ethane/water/molecular dynamics simulation/diffusion coefficients引用本文复制引用
基金项目
国家自然科学基金(22063003)
海南省自然科学基金(221MS0771)
海南师范大学大学生创新创业训练计划()
出版年
2024
国家科技期刊平台
NSTL
万方数据