地质学报2024，Vol.98Issue(8)：2499-2508,10.DOI:10.19762/j.cnki.dizhixuebao.2024184
基于分子动力学的升温条件下煤中锂吸附扩散特性研究
Lithium adsorption and diffusion in coals with temperature increasing based on molecular dynamics calculations
摘要
Abstract
Coal,an important organic sedimentary rock,can become enriched with strategic metals during its formation process. The discovery of coal-related metal deposits has highlighted the increasing importance of strategic metals in coal for mineral resource exploration. Temperature plays a key role in the behavior of metals during coalification. To understand the adsorption characteristics of lithium in coal as temperature increases,a visualization macromolecular model of a typical high-lithium coal from the Jungar coalfield was constructed. Molecular dynamics modeling was then employed to investigate the adsorption characteristics of lithium in coal across a range of temperatures. We calculated the radial distribution function and diffusion coefficient,and analyzed the energy variations associated with lithium interactions with the macromolecule and kaolinite in the coal structure at different temperatures. Our results show that lithium exhibits strong interactions with nitrogen,oxygen,and silicon atoms in the macromolecule structure,while showing weak or no interactions with other atoms. Hydrogen bonding is responsible for the strong interaction between Li and nitrogen and oxygen atoms,whereas the interaction between Li and Si could be a result of van der Waals forces. The diffusion coefficient of Li initially increases then decreases as temperature rises from 20℃ to 300℃. The adsorption of Li onto the coal macromolecular is predominantly controlled by electrostatic energy.关键词
准格尔煤田/锂/分子动力学/升温/吸附特征Key words
Jungar coalfield/lithium/molecular dynamics/temperature increase/adsorption characteristics引用本文复制引用
张俊爽,张彬,孙蓓蕾,刘超..基于分子动力学的升温条件下煤中锂吸附扩散特性研究[J].地质学报,2024,98(8):2499-2508,10.基金项目
本文为国家自然科学基金项目(编号42372203,42172193,42302202)、国家重点研发计划项目(编号2021YFC2902002)和山西省科技创新人才团队专项项目(编号202304051001028)联合资助的成果. （编号42372203,42172193,42302202）
