采用分子模拟方法研究氯化钠-光卤石反浮选体系中捕收剂十二烷基吗啉(DMP)选择性吸附氯化钠的机理.用Material Studio 4.0软件和COMPASS分子力场方法建立了DMP在氯化钠和光卤石两种矿物表面的吸附模型,并进行动力学模拟和能量优化,确立...采用分子模拟方法研究氯化钠-光卤石反浮选体系中捕收剂十二烷基吗啉(DMP)选择性吸附氯化钠的机理.用Material Studio 4.0软件和COMPASS分子力场方法建立了DMP在氯化钠和光卤石两种矿物表面的吸附模型,并进行动力学模拟和能量优化,确立了DMP在两种矿物表面的最佳吸附构型.结果表明,DMP分子通过其官能团中的O、N原子与氯化钠界面水结构中的H原子之间的氢键作用吸附在氯化钠表面,吸附作用能为-119.49kJ·mol-1,而光卤石界面水结构不能保持稳定排列,致使DMP直接作用在光卤石表面,吸附能为-37.97kJ·mol-1,在两种矿物共存体系中,这种吸附能差异导致了DMP在氯化钠表面的选择性吸附.展开更多
Selective adsorption of active ingredients liquiritin and isoliquiritin from Glycyrrhiza uralensis Fisch with multi-walled carbon nanotubes(MWNTs) has been studied.Distribution coefficients of liquiritin between ethan...Selective adsorption of active ingredients liquiritin and isoliquiritin from Glycyrrhiza uralensis Fisch with multi-walled carbon nanotubes(MWNTs) has been studied.Distribution coefficients of liquiritin between ethanol solvent and r-MWNTs or o-MWNTs in 293K is 37.5 and 43.3,while the distribution coefficients of isoliquiritin between ethanol solvent and r-MWNTs or o-MWNTs is 717 and 1080,respectively.It was indicated that the distribution coefficient of isoliquiritin adsorbed by MWNTs was much larger than that of liquiritin,and oxidation treatment of MWNTs could obviously enhance their adsorption ability.The possible reasons that MWNTs can selectively adsorb isoliquiritin other than liquiritin were discussed on the bases of molecular structure of the active ingredients and their interaction with nanotubes.展开更多
文摘采用分子模拟方法研究氯化钠-光卤石反浮选体系中捕收剂十二烷基吗啉(DMP)选择性吸附氯化钠的机理.用Material Studio 4.0软件和COMPASS分子力场方法建立了DMP在氯化钠和光卤石两种矿物表面的吸附模型,并进行动力学模拟和能量优化,确立了DMP在两种矿物表面的最佳吸附构型.结果表明,DMP分子通过其官能团中的O、N原子与氯化钠界面水结构中的H原子之间的氢键作用吸附在氯化钠表面,吸附作用能为-119.49kJ·mol-1,而光卤石界面水结构不能保持稳定排列,致使DMP直接作用在光卤石表面,吸附能为-37.97kJ·mol-1,在两种矿物共存体系中,这种吸附能差异导致了DMP在氯化钠表面的选择性吸附.
文摘Selective adsorption of active ingredients liquiritin and isoliquiritin from Glycyrrhiza uralensis Fisch with multi-walled carbon nanotubes(MWNTs) has been studied.Distribution coefficients of liquiritin between ethanol solvent and r-MWNTs or o-MWNTs in 293K is 37.5 and 43.3,while the distribution coefficients of isoliquiritin between ethanol solvent and r-MWNTs or o-MWNTs is 717 and 1080,respectively.It was indicated that the distribution coefficient of isoliquiritin adsorbed by MWNTs was much larger than that of liquiritin,and oxidation treatment of MWNTs could obviously enhance their adsorption ability.The possible reasons that MWNTs can selectively adsorb isoliquiritin other than liquiritin were discussed on the bases of molecular structure of the active ingredients and their interaction with nanotubes.