共查询到19条相似文献,搜索用时 203 毫秒
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离子液体是近年来发展起来的一种绿色介质,在化工反应和分离过程中具有广泛的应用前景。离子液体的溶液热力学性质和相平衡数据是其相关工艺过程设计的基础。本文从如下几个方面综述了离子液体溶液热力学模型的研究进展,即溶液热力学研究方法、溶液热力学模型的构建、离子液体的结构和分子间作用力、离子液体的溶液热力学模型及其在相平衡计算中的应用。重点分析了适用于离子液体溶液热力学性质计算的状态方程模型和过量Gibbs自由能模型或活度系数模型,离子液体的电解质和非电解质溶液模型,以及这些模型对ILs结构、氢键和静电作用的处理方法。分析了这些模型的优缺点,并对今后离子液体的溶液热力学研究提出了建议。 相似文献
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从电解质溶液的经典理论、半经验模型和统计力学3方面综述了电解质溶液热力学性质的研究进展,并对各种理论和模型在理论与实践方面的局限性作了相关评述。从分子、离子角度对电解质溶液的热力学性质进行研究比较,探讨了其宏观热力学性质与微观结构的相关性。展望了电解质溶液热力学理论近期研究的热点和未来的发展方向。 相似文献
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本文对近年来应用微扰理论和积分方程理论发展的半经验分子热力学状态方及其在非电解质和电解质溶液热力学性质及相平衡计算中的应用作了简要综述。 相似文献
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采用事电柔性硬球链近似链状聚离子,从微扰理论和离子缔合理论出发,建立了链状聚电解质溶液的分子热力学模型,并引入聚离子与反离子间的缔合以计及短程作用。成功地计算了聚电解质溶液的热力学性质,所得结果与计算机模拟数据、实验结果吻合。 相似文献
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综述了近年来高分子溶液分子热力学领域的一些进展,认为与密度有关的模型,如状态方程,是该领域发展总的趋势,同时,迫切需要更精确、全面的实验数据。在该领域的研究中,分子模拟将发挥重要作用。 相似文献
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In this work, a simplified thermodynamic modeling procedure for determination of the amount of asphaltene precipitation is presented. The onset of asphaltene precipitation in the presence of different solvents is predicted by applying the molecular solubility model. Since asphaltene molecular weight varies in different solvents, the molecular weight of asphaltene has been tuned by experimental data. The tuned molecular weight is used to predict the amount of precipitated asphaltene. The Flory–Huggins statistical thermodynamics theory is applied to derive the Gibbs free energy relationship. A necessary and sufficient condition is defined to minimize the Gibbs free energy relation. By solving the set of equations derived from the minimization, the weight percent of precipitated asphaltene has been determined. The advantage of this model is that one does not need to perform expensive and time consuming experiment in order to obtain molecular weight data. The other improvement of this model compared to the other models is the requirement of a minimum amount of experimental data to find the unknown parameters. It also has the advantage of obtaining solubility parameters through thermodynamics relationships rather than using the relation for regular solution when the asphaltene solution is a non-regular solution. The results of this model are in good agreement with the experimental data. 相似文献
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Dr. Barbara Wienen‐Schmidt Tobias Wulsdorf Dr. Hendrik R. A. Jonker Dr. Krishna Saxena Dr. Denis Kudlinzki Verena Linhard Dr. Sridhar Sreeramulu Prof. Dr. Andreas Heine Prof. Dr. Harald Schwalbe Prof. Dr. Gerhard Klebe 《ChemMedChem》2018,13(18):1988-1996
A ligand‐binding study is presented focusing on thermodynamics of fragment expansion. The binding of four compounds with increasing molecular weight to protein kinase A (PKA) was analyzed. The ligands display affinities between low‐micromolar to nanomolar potency despite their low molecular weight. Binding free energies were measured by isothermal titration calorimetry, revealing a trend toward more entropic and less enthalpic binding with increase in molecular weight. All protein–ligand complexes were analyzed by crystallography and solution NMR spectroscopy. Crystal structures and solution NMR data are highly consistent, and no major differences in complex dynamics across the series are observed that would explain the differences in the thermodynamic profiles. Instead, the thermodynamic trends result either from differences in the solvation patterns of the conformationally more flexible ligand in aqueous solution prior to protein binding as molecular dynamics simulations suggest, or from local shifts of the water structure in the ligand‐bound state. Our data thus provide evidence that changes in the solvation pattern constitute an important parameter for the understanding of thermodynamic data in protein–ligand complex formation. 相似文献
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以HY、USY分子筛作为吸附剂,喹啉的十二烷溶液为模拟油,在间歇式微型反应釜中,进行了静态吸附脱除碱性氮化物的实验研究。考察了两种分子筛的吸附温度、剂油质量比对脱氮率的影响,并对其吸附热力学、吸附动力学进行了研究。结果表明,HY和USY分子筛最佳吸附温度分别为100 ℃和140 ℃,最佳剂油质量比为1∶30;通过吸附热力学的研究,得出两种分子筛的等温吸附曲线为H型化学吸附曲线,Langmuir等温方程拟合相关系数大于0.999,新建立的等温化学吸附方程可以很好地拟合等温吸附曲线;吸附焓变?H>0,自由能变?G0,实验条件下碱性氮化物在两种分子筛上的吸附是吸热的、自发的化学吸附过程;采用3种动力学模型对两种分子筛的吸附行为进行拟合,得出准二级动力学模型是描述两种分子筛吸附过程的最佳动力学方程,相关系数大于0.999。 相似文献
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Jong-Chul Park Dong-Myeong Ha Moon-Gab Kim 《Korean Journal of Chemical Engineering》1996,13(2):115-122
The effect of molecular interaction energy among different molecules in the mixed solutions significantly depends upon the
size of individual molecule size and molecular arrangement. In order to compensate these effects on the existing method, a
new method of representing the relationship of temperature and compositions of each phase (vapor and liquid phases in equilibrium)
and azeotropic mixture is proposed. The optimized models of the RSM (response surface methodology) and MRSM (modified response
surface methodology) are briefly described. The applications of these models to the solution thermodynamics are also explained. 相似文献
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改进定标粒子理论(SPT理论)是一种广泛应用于热力学研究中的理论。本文通过Vankervelen提出的有机酸分子参数的估算方法并结合二元有机酸其本身的热力学特性较为成功地应用SPT理论预测在各种钠盐、不同盐浓度条件下盐-有机酸-水三元平衡体系的pH值变化。 相似文献