溶剂化的热力学集团展开理论

把二元溶液的过剩内能（ｅｘｃｅｓｓ ｅｎｅｒｇｙ）分成溶剂－溶剂、溶剂－溶质及溶质－溶质相互作用部分。利用集团展开方法给出了二元溶液在正则系综的配分函数的表达式，利用该表达式得到了溶质的偏摩尔内能（ｐａｒｔｉａｌ ｍｏｌａｒ ｅｎｅｒｇｙ）和偏摩尔熵（ｐａｒｔｉａｌ ｍｏｌａｒ ｅｎｔｒｏｐｙ）的表达式。在无限稀溶液情形，过剩偏摩尔内能的溶剂－溶剂部分又称重组织内能（ｒｅｏｒｇａｎｉｚａｔｉｏｎ ｅｎｅｒｇｙ），它反映了溶质存在时对其周围溶剂分子之间的相互作用能的影响。研究表明，在溶质的粒子数密度相对较大时，溶质分子之间的相互作用将影响过过剩偏摩尔内能的溶剂－溶剂部分，对于稀溶液，过氧偏摩尔内能的溶剂－溶剂部分与溶质的摩尔分数成线性关系。对低蜜度二元溶液，溶质的过剩偏摩尔内能和过剩偏摩尔熵也与溶质的摩尔分数成线     

金刚石生长的高压溶剂中碳的输运及其影响

 实验证实，在金刚石生长的高温超高压溶剂中，碳原子通过溶解扩散而输运，并清楚地看到在溶剂中也有对流现象。而宏观的对流现象的存在及其对金刚石生长的影响是不可忽视的。     

不同溶剂中硝基苯胺分子非线性光学性质的研究

在含时密度泛函理论水平上研究了溶剂对硝基苯胺分子非线性光学性质的影响 .溶剂效应通过极化连续模型来研究 .首先采用极化连续模型在密度泛函理论水平上优化了硝基苯胺分子在溶剂中的几何结构 ,从而研究了溶剂引起硝基苯胺分子几何结构的变化 .然后采用极化连续模型在含时密度泛函理论水平上计算了不同溶剂中硝基苯胺分子的激发态能量和电偶极矩 ,并利用两态模型首次给出了不同溶剂中二次谐波振荡过程的一阶非线性超极化率的色散关系 .计算结果表明 ,极性溶剂对硝基苯胺分子的非线性光学性质有较大的影响 .在低的辐射场频率下 ,理论给出的一阶非线性超极化率的色散关系和实验结果符合得较好 .最后对所得结果从理论上给出了可能的解释并讨论了两态模型的可靠性 .     

不同溶剂中番茄红素的荧光光谱及其特性研究

用970CRT荧光光度计测定了番茄红素在正己烷、乙酸乙酯、四氢呋喃、氯仿、丙酮和苯等6种溶剂中的荧光光谱以及番茄红素在四氢呋喃溶液中不同浓度下的荧光光谱。对所测光谱分析得出:6种溶剂中荧光光谱的最大峰值波长(λmax)分别为542.5 nm5、48.2 nm5、55.0 nm、555.7 nm、556.4 nm和565.7 nm,由于溶剂效应,随溶剂极性由小到大,荧光光谱的最大峰值波长(λmax)逐渐红移,由这些峰值波长计算得出相应的番茄红素分子在6种溶剂中的跃迁能ET分别为220.5 kJ/mol2、18.2 kJ/mol2、15.6 kJ/mol2、15.3 kJ/mol2、14.9 kJ/mol和211.5 kJ/mol,可见跃迁能ET也随溶剂极性增大而降低;当番茄红素在四氢呋喃溶液中的质量浓度低于50μg/ml时,溶液的荧光强度随溶液浓度增加而增大,当质量浓度高于50μg/ml时,由于番茄红素的激发态分子与基态分子相互作用,荧光强度反而减小;在浓度低于80μg/ml的溶液中,番茄红素的荧光光谱除最大峰值外还有三个较小峰值,据此计算得出相应的番茄红素分子的跃迁能分别为E(T1)=278.2 kJ/mol、E(T2)=260.2 kJ/mol和E(T3)=239.3 kJ/mol。     

原子—非质子混合溶剂中离子的迁移热力学性质

本文考察了ＨＣｌ从Ｈ２Ｏ到ＤＭＳＯ（２０ｗｔ％）－ＥｔＯＨ－Ｈ２Ｏ中的迁移热力性质，分析讨论了离子的溶剂化作用、溶质－溶剂相互及溶液的微观结构，并应用修正的Ｂｏｒｎ方程对实验结果进行了解释。本文的工作为ＤＭＳＯ在临床试验及工业生产中的广泛应用提供了重要的参考数据和信息。     

基于分子表面静电势参数分析溶剂的极性性质

用理论教育处导出的分子表面静电势参数II和σ^2tot对一系列溶剂的五种极性 批E^N T、π^*、Py、SPP和S‘进行了相关分析,与Catalan的理论热力分析结果进行了比较。结果显示：S‘是一个适用性委有好的溶剂极性参数,而质子性溶剂的E ^NT值、芳香化合物和多卤代化合物的π ^*值和SPP值则存在着一定的非极性因素。     

拉曼光谱方法研究1,1,3,3-四甲基脲的溶剂效应

测量了1,1,3,3-四甲基脲(TMU)在20种不同溶剂中的拉曼光谱,研究了TMU与溶剂之间的相互作用.将TMU羰基的拉曼频移分别与Kirkwood-Bauer-Magat(KBM)参数(ε-1)/(2ε+1)、溶剂受体数(acceptor number,AN)和线性溶剂自由能关系(linear solvation energy relationships,LSER)进行相关分析.结果表明,TMU的C=O键振动频移与KBM参数没有很好的线性关系,和受体数之间存在比较好的相关性,与LSER参数的线性关系最好.按受体数把溶剂分为质子性溶剂和非质子性溶剂,分别和羰基频移有好的相关性.通过对LSER参数的分析,可以很好地解释溶质和溶剂间的相互作用.     

溶剂对石墨烯量子点荧光性质的影响

采用柠檬酸热解法制备了石墨烯量子点(GQDs),研究了非极性溶剂戊烷,极性溶剂乙醇、丙酮、乙二醇对GQDs荧光性质的影响。透射电子显微镜(TEM)和原子力显微镜(AFM)图像表明,制备的GQDs尺寸分布在2~12 nm(平均尺寸为4.9 nm),分散均匀,高度分布在0.5~2 nm。吸收光谱表明,GQDs具有明显的紫外吸收特性,吸收峰位于259 nm和274 nm。光致发光谱表明,GQDs的发光具有明显的溶剂依赖性。GQDs在极性溶剂乙醇、丙酮、乙二醇中,发光峰的位置依赖于激发波长,发射波长在可见光区。而在非极性溶剂戊烷中,GQDs表现出对激发波长不依赖的荧光性能,且发射波长在近紫外。     

微正则系综中理想气体能壳厚度问题

对于微正则系综中能壳的厚度,不同文献中有不同的表述。与以往的结论不同,本文利用理想气体的熵的详细推导,指出理想气体系统的能壳厚度必须大于系统中单个粒子的平均能量。     

不同溶剂中苯酚的紫外光谱

主要研究苯酚在不同的溶剂中的紫外光谱。结果发现,苯酚紫外光谱的两个强吸收峰在碱性溶剂中会发生红移,分别从210nm红移至234nm、270nm红移至287nm,而在酸性溶剂中则无明显变化,溶剂极性对两个吸收峰强度也有影响。     

Influences of Temperature and Solvent Ions in Solution on States and Properties of Deoxyribonucleic Acid (DNA)

We here study the influences of the temperature and solvent ions in solution on the states and properties of DNA by a new dynamical model. This model admits three degrees of freedom per base-pair: two displacement variables related to the vibrations of the hydrogen atom in the hydrogen bonds and base (nucleotide), respectively, and an angular variable related to the rotation of each base, which delineate different forms of motion of the hydrogen atom and bases and the relations among them. In this model we stress specially the important role of the hydrogen atom in the hydrogen bonds of the bases in the dynamics of DNA. According to their properties of motion we give the Hamiltonian of the system and the corresponding equations of motion, and find out their soliton solutions. The solitons formed by the displacements of the hydrogen atoms and bases and their rotations are the excitation states arising from the energy absorbed by the DNA working at the biological temperature. We give further the free energy of the thermal excitation state in DNA system by transfer integral way and find out the corresponding specific heat. The specific heat increases with the increasing of the temperature and concentration of the solvent ions in the solution, but is not linear changes in the region of high temperature. If compared with experimental data, they are approximately consistent. Meanwhile we find that the solvent ion concentration influences seriously on the stability, states, and configurations of DNA.     

溶剂效应对聚喹啉铝发光特性的影响

研究了非共轭聚喹啉铝（Palq)在氯仿和乙醇不同极性的溶剂下所获得的薄膜的吸收和发光光谱。由于溶剂性的不同，聚喹啉铝链在氯仿和乙醇溶液中表现出不同的聚集状态。当各种溶液分别旋涂成膜时，溶液中的聚喹啉铝的聚集态仍部分地保存下来，导致不同聚喹啉铝薄膜的电子结构状态的差别。结果，聚喹啉铝的薄膜表现出不同的发光特性。实验表明，在制作聚合物器件中，溶剂的选择对共轭聚合物的发光特性有着重要的影响。     

低密度物态方程对中子星性质的影响

利用相对论平均场理论描述中子星的液体区域，Fermi气体模型或者FMT，BPS,和BBP模型描述中子星外壳，分别称为Fermi gas+RMF和RMF*，计算了中子星性质并且和相对论平均场理论给出的结果进行比较. 虽然低密度物态方程对中子星最大质量、中心密度、能量密度和压强的影响很小，但是它对中子星的质量半径关系改变很大. 对应中子星的最大质量，RMF和RMF*之间的半径差别为0.23-0.33km.     

溶剂挥发时间对体异质结有机太阳能电池复合特性的影响

制备了基于P3HT:PCBM复合体异质结有机太阳能电池,通过改变旋涂速度和时间来控制活性混合膜中溶剂的挥发时间,研究了载流子复合损耗与器件加工制造条件以及界面陷阱密度的关系。测试结果表明,活性复合膜溶剂的挥发时间对有机太阳能电池的光电性能有直接影响。溶剂挥发快的器件产生的陷阱辅助复合最为强烈,基于开路电压与光强对数关系的直线的斜率较大,存在的界面陷阱密度也最大。文中建立了制造加工条件、复合损耗机制、界面陷阱密度、器件光电特性之间的数值联系,这对最终提高聚合物太阳能电池性能具有重要的指导意义。     

Density expansion of viscosity coefficient

The formalism developed earlier has been extended to obtain the density expansion of viscosity coefficient. The important role played by the Hartree average energy in obtaining an explicit temperature dependence for the density coefficients of the viscosity is demonstrated. The results obtained are compared with the available experimental data for the first density coefficient. A satisfactory agreement between theory and experiment is found.     

A self-consistent cluster study of the Emery model

We calculate Fermi-surface properties of the Cuprate superconductors within the three band Hubbard model (also called the Emery model) using a cluster expansion for the proper selfenergy. The Fermi-surface topology is in agreement with angular-resolved photoemission data for dopings ～ 20%. We discuss possible violations of the Luttinger sum-rule for smaller dopings and the role of van-Hove singularities in the density of states of the Zhang-Rice singlets. We calculate the shift in the chemical potential upon doping and find quantitative agreement with recent experiments.     

Ground State Energy of the Low Density Hubbard Model

We derive a lower bound on the ground state energy of the Hubbard model for given value of the total spin. In combination with the upper bound derived previously by Giuliani (J. Math. Phys. 48:023302, [2007]), our result proves that in the low density limit the leading order correction compared to the ground state energy of a non-interacting lattice Fermi gas is given by 8π a ? _u ? _d , where ? _u(d) denotes the density of the spin-up (down) particles, and a is the scattering length of the contact interaction potential. This result extends previous work on the corresponding continuum model to the lattice case.     

Influence of the Bulk and Donor-Acceptor Properties of Solvent on Ligand Field Spectra

The influence of solvents on the electronic absorption spectra of chromium (III) complexes was investigated. The dependence of the crystal field parameter Dq on dielectric constant as well as Gutmann donor number DN of solvent was found and described. By using the proposed model, unknown in the literature donor numbers for a few alcohols were estimated.     

Luminescence Properties of New Fused Benzothiophene Derivatives and Their Conductive Oligomers Structural and Solvent Effects

The structural and solvent effects on the electronic absorption and fluorescence spectra, and fluorescence quantum yields, of four new fused benzothiophene derivatives, including benzothieno[3,2b]-thiophene (BTT), benzothieno[3,2-b]benzothiophene (BTBT), 6-methoxy[1]benzothieno[3,2b]-thiophene (MeOBTT), and benzothieno[3,2-b]indole (BTI) were investigated at 295 K. The luminescence properties of the corresponding conductive oligomers, poly(BTT) and poly (MeOBTT), electrosynthesized in acetonitrile, were also studied. Satisfactory McRae, Suppan, and Kawski-Chamma-Viallet solvatochromic correlations were established for the four monomers in most solvents. A weak negative solvatochromic behavior was found for these compounds, indicating that their dipole moments are slightly lower in the excited singlet state than in the ground state. Kamlet-Abboud-Taft multiparametric correlations were also obtained for absorption and fluorescence wave numbers and quantum yields, demonstrating the existence of specific solute-solvent interactions. In the case of the oligomers, important red-shifts of the fluorescence emission maxima ( 90–110 nm) relative to the corresponding monomers were observed, which shows the extent of conjugated segments in the oligomer chains.