地质科技情报2018，Vol.37Issue(3)：202-209,8.DOI:10.19509/j.cnki.dzkq.2018.0327
页岩油在纳米级狭缝中吸附特征的分子动力学模拟
Molecular Dynamics Simulation of Adsorption Characteristics of Shale Oil in Nanoscale Slit
摘要
Abstract
The adsorption characteristics of shale oil in nano-organic slit and silica mineral slit were studied by molecular dynamics simulation.The adsorption of mixed hydrocarbon molecules on nanoscale slits was simulated under the condition of COMPASS (condensed-phase optimized molecular potential for atomistic simulation study) force field at 355 K, 18 MPa (Geological condition at Ro=0.9％in the Qingshankou Formation of Songliao Basin) behavior.This study proves the correctness of the simulation reported in the previous researches by comparing the adsorption capacity of organic matter and minerals.The study also analyses the effects of mixed hydrocarbon, hydrocarbon density and density on the adsorption of hydrocarbon molecules in the organic slag.The results show that: (1) the mixed hydrocarbon molecules appear in three obvious adsorption layers at the wall of the nanoscale slit, with the thickness of each adsorption layer, about 0.4-0.5 nm, and the adsorptin capacity of organic matter per unit area about quartz 1.31 times. (2) Due to the competitive adsorption, not all hydrocarbons are adsorbed near the solid wall, and those easily diffused gaseous hydrocarbons and aromatic hydrocarbons with special chemical bonds are more likely to adsorb on the slit wall. (3) With the increase of temperature, the adsorption density of the mixed hydrocarbon in the slit decreases;but because of the existence of multi-component competitive adsorption, not all the peak density of alkane decreases with the increase of temperature.The peak value of the first adsorbate density of n-alkanes and branched alkanes in the molecule increases.关键词
页岩油/吸附特征/分子动力学/纳米级狭缝Key words
shale oil/adsorption characteristics/molecular dynamic/nanoscale slit分类
能源科技引用本文复制引用
吴春正,薛海涛,卢双舫,田善思..页岩油在纳米级狭缝中吸附特征的分子动力学模拟[J].地质科技情报,2018,37(3):202-209,8.基金项目
国家科学技术重大专项(2016ZX05004-001 （）
2016ZX05007-003) （）
国家重点基础研究发展计划(国家973项目)(2014CB239005) （国家973项目）
国家自然科学基金项目(41572122 （）
41330313) （）
