矿业科学学报2025，Vol.10Issue(5)：961-973,13.DOI:10.19606/j.cnki.jmst.2025055
纳米尺度煤直接单轴拉伸过程的分子动力学模拟研究
Molecular dynamics simulation on the direct uniaxial tensile process of nanoscale coal
摘要
Abstract
Direct uniaxial tensile testing of coal is technically challenging,while indirect tensile tests of-ten yield varying degrees of error.This study therefore established nanoscale molecular structure models of long-flame coal,coking coal,and anthracite.We employed a Perl-based uniaxial tension algorithm and molecular dynamics simulations to investigate the tensile behavior of these coal molecular models at the nanoscale.Results show that the simulated stress-strain curves exhibited satisfactory loading characteristics,with an explicit linear relationship in the pre-peak region and a strain corresponding to peak strength at approximately 0.3.Beyond the peak,the curves displayed pronounced strain-softening behavior.As the model density increased from 1.15 g/cm3 to 1.40 g/cm3,the uniaxial tensile strength rose steadily from 0.51 GPa to 1.41 GPa,while the degree of strain softening in the post-peak region declined with increasing density of the molecular model.At a constant density,anthracite demonstrated superior tensile strength due to its higher content of structurally stable aromatic hydrocarbons associated with higher metamorphism.Moreover,as the water content increased from 0.5 wt％to 3.0 wt％,the tensile strength declined from 0.47 GPa to 0.40 GPa.These simulations further reveal that uniaxial tensile failure in coal is primarily governed by the progressive development of pore damage within the molecular structure.Water molecules within the pores induce a"stress corrosion"effect,exacerbating the evolution of macropores in the coal matrix.关键词
单轴拉伸/分子模拟/单轴抗拉强度/煤密度/含水率Key words
direct tensile/molecular simulation/uniaxial tensile strength/coal density/moisture con-tents分类
矿业与冶金引用本文复制引用
张晓雨,周天白,蔡永博,张连昆,张彬,王龙..纳米尺度煤直接单轴拉伸过程的分子动力学模拟研究[J].矿业科学学报,2025,10(5):961-973,13.基金项目
国家自然科学基金(52304088,52204220,42302202) （52304088,52204220,42302202）
山西省应用基础研究计划面上项目(202303021211057) （202303021211057）
内蒙古自治区自然科学基金(2023LHMS05052) （2023LHMS05052）
天地科技股份有限公司科技创新创业资金(2024-TD-ZD011-02) （2024-TD-ZD011-02）
内蒙古自治区直属高校基本科研业务费(JY20240024,JY20250100) （JY20240024,JY20250100）
2022年度自治区本级引进人才科研支持项目(DC2300001429) （DC2300001429）
