化工学报2026，Vol.77Issue(5)：2424-2436,13.DOI:10.11949/0438-1157.20251182
煤化工废盐中杂质对NaCl和Na2SO4溶剂化影响研究
Study on impact of impurities in coal chemical waste salt on solvation of NaCl and Na2SO4
摘要
Abstract
The resource utilization of waste salt generated by the coal chemical industry is a key step in achieving clean and efficient coal utilization.The efficient separation of NaCl and Na2SO4 serves as an important pathway for their valorization.In this study,waste salt from the coal chemical industry,primarily composed of NaCl and Na2SO4,was taken as the research object.Through concentration and frequency ranking,nine typical inorganic impurities(K+,NH4+,NO3-,HCO3-,CO32-,Ca2+,Mg2+,Al3+,Fe3+)and six organic impurities(pentane,phenol,styrene,oleamide,dodecane,chlorobenzene)were selected.Surface charge distribution data of these impurities were calculated using the COSMOtherm software,and their charge density distribution spectrum(σ-profile)distribution diagrams were plotted.Subsequently,the effects of temperature,impurity type,and impurity concentration on the solvation of NaCl and Na2SO4 were investigated within the temperature range of 273.15-323.15 K.The results revealed that among the inorganic impurities,multivalent ions such as Al3+,Fe3+,Mg2+and CO32-exhibited significant deviations in σ-profile from the threshold and displayed high polar peak intensities in their σ-profile.Due to their larger ionic radii and higher charge densities,these ions possess a stronger ability to compete for water molecules,significantly weakening the solvation of NaCl and Na2SO4 compared to lower-valence ions.Among the organic impurities,oleamide and dodecane showed high non-polar peak intensities in their σ-profile,indicating strong hydrophobic effects and significant steric hindrance,which notably reduced the solvation of NaCl and Na2SO4.Compared to NaCl,the solvation free energy of Na2SO4 was found to be more sensitive to changes in the physicochemical environment,suggesting that the dissolution and crystallization behavior of Na2SO4 can be more easily regulated by altering physicochemical conditions.关键词
废盐/溶解性/溶剂化/模拟/热力学性质Key words
waste salt/solubility/solvation/simulation/thermodynamic properties分类
化学化工引用本文复制引用
程文婷,王恩琪,程芳琴..煤化工废盐中杂质对NaCl和Na2SO4溶剂化影响研究[J].化工学报,2026,77(5):2424-2436,13.基金项目
国家重点研发计划项目(2022YFC3901305) （2022YFC3901305）
中央引导地方科技发展资金项目(YDZJSX2025D012) （YDZJSX2025D012）
山西省回国科教创新资助项目(2025-002) （2025-002）
