【摘 要】
:
Many researchers have studied potassium chloride aqueous solutions, whereas, for the tests were carried out at different conditions, the results with divers
【机 构】
:
EngineeringResearchCenterofSeawaterUtilizationTechnologyofMinistryofEducation,Tianjin300130,China;Sc
【出 处】
:
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Many researchers have studied potassium chloride aqueous solutions, whereas, for the tests were carried out at different conditions, the results with diverse concentrations were not comparable.In this study, the structure of aqueous potassium chloride solutions were determined by X-ray diffraction (both using the synchrotron beam line and laboratory X-ray source) and Raman spectroscopy.Potassium chloride solutions at the concentrations ranging firom 0.07% to 26.00% were systematically tested through these methods.For the solutions studied, a semi quantitative structural analysis was performed at the level of the reduced pair distribution functions (RPDFs) deduced from X-ray diffraction diagrams.The structure features can be seen directly firom the RPDFs, which show systematic variations with the increase of the solutions.According to the results, when the concentration was above 15.00%, characteristic peak of K+-Cl-contact ion pairs was observed in the RPDFs at 3.15 (A), and their contributions became more and more significant with the increase of the concentrations.Furthermore, O-H bond lengths in water molecules are stretched with the increase of the concentration.Raman spectroscopy was carried out to support the conclusion that the hydrogen bonds in the aqueous solutions were disrupted with the increase of the potassium chloride concentration.
其他文献
To interpret the visible broadband luminescence from carbon-related films, we studied stable graphite-like local structures with various sizes.Our calculations
We report the competitive adsorption of CO, ethylene and acetate on a Pd-Au (100) surface in the reaction system of vinyl acetate synthesis with DFT method.The
An exciting thrust of cold atom research is to explore some unique aspects of such systems that have no prior analogue in electronic solids.An emergent topic al
为了实现共价有机框架材料(Covalent Organic Framework,COF)在催化上的应用,以均苯三甲醛和对苯二胺作为构筑基元构建了晶型的COF-LZU1材料,并采用Materials Studio软件对CO
Molecular dynamics simulations have been used to investigate the aggregation behavior of surfactant at liquid/gas interface or in the solution at the molecular
基于Cu(DAT)2Cl2,一个新型的二维的环境友好型八面体配合物Zn(DAT)2Cl2首次被设计出来.在TPSSTPSS/6-311G(d,p)级别下用密度泛函理论(DFT)预测结构优化,用电子云封闭体积和VL
Adsorption and separation properties of CO2 and CH4 in new siliceous zeolites (IFO, JSR, OKO, SEW) were simulated with Grand Canonical Monte Carlo (GCMC) me
以聚合物载药胶束体系为例,采用新的表征聚合物结构特征的嵌段单元自相关(BUA)描述符的计算方法,建立了最佳结构-性能关系模型群。模型经内外检验参数评估、应用域定义,确认了模
Hydrogenation and fluorination provide promising applications for tuning the properties of graphene-based nanomaterials.
N,N-azobis-polynitrodiazoles的六新型高能密度化合物被设计出来,DFT(密度泛函理论)的B3LYP/aug-cc-pVDZ水平下对其优化的几何和电子结构探索.结果表明:该被设计的化合物具