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Synthesis of Stable Sols of Layered Titanate Nanoparticles using Dialysis and Applications for Thin Film Preparation 透析法制备层状纳米钛酸盐稳定溶胶及其在薄膜制备中的应用
Pub Date : 2015-12-18 DOI: 10.6000/1929-5030.2015.04.04.1
C. Wen, T. Kojima, N. Uekawa
Sols with stable dispersion of layered titanate nanoparticles were prepared at 298 K using dialysis of a mixed solution of ethylene glycol, TiCl 3 , ammonium carbonate, and H 2 O 2 . Raman spectra of the particles in the obtained sols showed Raman scattering peaks which can be assigned to a layered titanate structure. The stability of the obtained sols depended on the molar ratio of [ammonium carbonate] / [Ti ion]. The molar ratios of 3, 4, and 5 produced transparent yellow stable sols. Peptization of titanium hydroxide precipitate with H 2 O 2 formed stable sols with dispersion of layered titanate nanoparticles, which had plate - shaped morphology. The obtained sols formed layered titanate thin films on glass substrates easily by drying the sols. Furthermore, when the layered titanate thin films were heated at 773 K for 1 h, anatase TiO 2 thin films were obtained with (101) orientation of crystallites and optical transparency.
采用乙二醇、ticl3、碳酸铵和h2o的混合溶液透析,在298 K下制备了具有稳定分散的层状钛酸盐纳米颗粒溶胶。所得溶胶中粒子的拉曼光谱显示拉曼散射峰,可归属于层状钛酸盐结构。所得溶胶的稳定性取决于[碳酸铵]/[钛]的摩尔比。3、4和5的摩尔比产生透明的黄色稳定溶胶。氢氧化钛沉淀物与h2o的水解形成稳定的溶胶,并分散成层状的钛酸盐纳米颗粒,具有板状形貌。所获得的溶胶通过干燥易于在玻璃基板上形成层状钛酸盐薄膜。此外,当层状钛酸盐薄膜在773 K下加热1 h时,获得了具有(101)取向和光学透明度的锐钛矿tio2薄膜。
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引用次数: 1
Thermodynamic Investigation of NaClO3 Solubility in the Mixed Solvent Medium and the Related Ion – Pair Formation at Different Temperatures 不同温度下氯化钠在混合溶剂介质中的溶解度及相关离子对形成的热力学研究
Pub Date : 2015-12-18 DOI: 10.6000/1929-5030.2015.04.04.2
M. Aghaie, Roshanak Kishani
Using the evaporating method, the solubility of sodium chlorate was determined in the various mixed solvents (water + ethanol + propanol) at various temperatures. The results showed that the solubility of NaClO 3 decreases with increasing the mass percent of ethanol and propanol. On the other hand, the solubility of NaClO 3 increases with increasing the temperature .In addition, the equilibrium constant of ion pair formation, K IP, for the reaction Na + (aq) + ClO 3 - (aq) Na + ClO 3 - (Ion Pair) was estimated upon Fuoss contact ion pair model and then, the values of ion-pair concentrations were determined by using the extended Debye-HA¼ckel model and iteration calculations in various mixed solvents and various temperatures . Finally the value of thermodynamic solubility product constant, K sp(th) , and the values  I”H ° , I” S ° and I” G ° of  and of ion-pair formation were estimated in the mixed solvent media.
用蒸发法测定了氯酸钠在不同温度下的各种混合溶剂(水+乙醇+丙醇)中的溶解度。结果表明,随着乙醇和丙醇质量分数的增加,氯化钠的溶解度降低。此外,利用Fuoss接触离子对模型估计了Na + (aq) + clo3 - (aq) Na + clo3 -(离子对)反应的离子对形成平衡常数kip,并利用扩展的Debye-HA¼ckel模型和迭代计算确定了在不同混合溶剂和不同温度下离子对浓度的值。最后估算了混合溶剂介质中热力学溶解度积常数K sp(th)的值,以及Â和离子对形成的values I′H °、I′S °和I′G °。
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引用次数: 1
A Thermodynamic Model on a Linear Rule between the Molal Concentration Exponential and the Osmotic Coefficients on Mole Fraction Base in Electrolyte Solutions and its Application 电解质溶液中摩尔浓度指数与摩尔分数碱渗透系数线性关系的热力学模型及其应用
Pub Date : 2015-11-18 DOI: 10.6000/1929-5030.2015.04.04.5
Zheng Fang
A linear rule is discovered. That is the osmotic coefficients on mole fraction base ( I‰ ) are linearly related to the molal concentration exponential ( m k 2 ) in single electrolyte solutions. Based on this rule, a thermodynamic model is developed and successfully used to the single electrolytes with various valent types, such as uniunivalent, biunivalent, triunivalent, tetraunivalent, bibivalent, and tribivalent to predict their conventional osmotic coefficients on molal base ( I¦ ), and also other properties, such as the relative molal vapor pressure lowering, the equivalent conductivity. Besides m k 2 , the x k 2 (the concentration exponential of mole fraction of solute) m k 2 ln ( m k 2 ), and x k 2 ln ( x k 2 ) are also linearly related to I‰ , respectively. They are all capable to be used to reproduce some properties of single electrolyte solutions. The examples with satisfied results have been given.
发现一条线性规则。即在单一电解质溶液中,摩尔分数碱(1‰)上的渗透系数与摩尔浓度指数(m2)呈线性关系。在此基础上,建立了单价、双价、三价、四价、双价、三价电解质的热力学模型,并成功地应用于单价、双价、三价电解质在摩尔碱上的常规渗透系数,以及相对摩尔蒸气压降低、等效电导率等性能的预测。除mk2外,溶质摩尔分数的浓度指数(xk2) mk2 ln (mk2)和xk2 ln (xk2)也分别与I‰呈线性相关。它们都可以用来重现单一电解质溶液的某些性质。文中给出了令人满意的算例。
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引用次数: 0
Thermodynamic Modeling of Chiral Compounds Solubility Using Correlative and Predictive Models 手性化合物溶解度的相关模型和预测模型热力学建模
Pub Date : 2015-09-08 DOI: 10.6000/1929-5030.2015.04.03.2
M. Salimi, B. ZareNezhad, H. Fakhraian, Ebrahim Choobdari
Many intermolecular forces and parameters affect the solubility of a compound in a solvent. Various thermodynamic models are presented to predict these parameters and determine solid liquid equilibrium data. By selecting suitable thermodynamic model for solubility modeling, calculation error is reduced and the results will be closer to the experimental data. Herein, the ability of two predictive and two correlative models in solubility modeling of chiral compounds is investigated. Thus, solubility of pure and racemic forms of chiral Ketamine, Mandelic acid and 3-Chloromandelic acid is evaluated using UNIQUAC and NRTL models. The solubility modeling of pure and racemic forms of Ketamine in Ethanol is also determined by UNIFAC and NRTL-SAC models. There are good agreement between experimental data and results of NRTL and UNIQUAC models. Predictive NRTL-SAC model shows smaller deviation than UNIFAC in solubility determination of pure and racemic form of Ketamine.
许多分子间的作用力和参数影响化合物在溶剂中的溶解度。提出了各种热力学模型来预测这些参数并确定固液平衡数据。通过选择合适的热力学模型进行溶解度建模,可以减小计算误差,使计算结果更接近实验数据。本文研究了两种预测模型和两种相关模型在手性化合物溶解度建模中的能力。因此,使用UNIQUAC和NRTL模型对纯形式和外消旋形式的手性氯胺酮、扁桃酸和3-氯代扁桃酸的溶解度进行了评估。纯氯胺酮和外消旋氯胺酮在乙醇中的溶解度模型也由UNIFAC和NRTL-SAC模型确定。实验数据与NRTL和UNIQUAC模型的结果吻合较好。预测NRTL-SAC模型对氯胺酮纯型和消旋型溶解度的测定偏差小于UNIFAC模型。
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引用次数: 1
Free unsolvated formaldehyde in solutions: influence of temperature, solvent permittiity, and total formaldehyde concentration 溶液中游离的未溶剂化甲醛:温度、溶剂介电常数和总甲醛浓度的影响
Pub Date : 2015-09-08 DOI: 10.6000/1929-5030.2015.04.03.3
M. M. Silaev
A mechanism of the initiated nonbranched-chain process of forming 1,2-alkanediols and carbonyl compounds in alcohol–formaldehyde systems is suggested. The quasi-steady-state treatment is used to obtain kinetic equations that can describe the nonmonotonic (with a maximum) dependences of the formation rates of the products on the concentration of free unsolvated formaldehyde. The experimental concentration of the free unsolvated form of formaldehyde are given at the different temperatures, solvent permittivity and total concentrations of formaldehyde in water and alcohols. An empirical equation for calculating the free formaldehyde concentration in alcohol–formaldehyde (including water/ethanediol–formaldehyde) systems at various temperatures and total formaldehyde concentrations and an equation for evaluating solvent concentrations in these systems were derived.
提出了醇- -甲醛体系中1,2-烷二醇和羰基化合物形成的非支链启动过程的机理。采用准稳态处理方法得到了动力学方程,该方程可以描述产物的形成速率与游离未溶剂化甲醛浓度的非单调(最大)依赖性。给出了在不同温度、溶剂介电常数、甲醛在水和醇中的总浓度等条件下,游离非溶剂化甲醛的实验浓度。推导了在不同温度和总甲醛浓度下计算醇-甲醛(包括水/乙烷二醇-甲醛)体系中游离甲醛浓度的经验公式,以及评估这些体系中溶剂浓度的公式。
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引用次数: 0
Structural Data, Linear and Nonlinear Optical Properties of Some Cyclic Phosphazenes: A Theoretical Investigation 一些环磷烯的结构数据、线性和非线性光学性质:理论研究
Pub Date : 2015-09-08 DOI: 10.6000/1929-5030.2015.04.03.1
D. Hadji, A. Rahmouni
We report ab initio and DFT calculation of structural data, dipole moment, diagonal vibrational and electronic contributions to polarizability, vibrational and electronic contributions to first hyperpolarizability of some cyclic phosphazenes. The electronic structure of substituted cyclic phosphazenes has been investigated using Hartree-Fock and density functional theory. The vibrational and electronic contributions to polarizabilities and first hyperpolarizability of these molecules were calculated with HF method, and different DFT levels used the traditional B3LYP and PBE functional and the long-range corrected functional like Coulomb-attenuating method CAM-B3LYP, LC-BLYP and wB97XD used different basis sets. These cyclic phosphazenes adopts a planar structure. The study reveals that the cyclic phosphazenes derivatives have large vibrational contribution to static first hyperpolarizability values. The results obtained from this work will provide into the electronic properties of this important class of inorganic polymers.
我们报道了从头算和DFT计算结构数据,偶极矩,对角振动和电子对极化率的贡献,振动和电子对一超极化率的贡献。用Hartree-Fock理论和密度泛函理论研究了取代环磷杂烯的电子结构。采用高频法计算了这些分子的振动和电子对极化率和第一超极化率的贡献,不同的DFT能级采用传统的B3LYP和PBE泛函,远距离修正泛函如库仑衰减法CAM-B3LYP、LC-BLYP和wB97XD使用不同的基集。这些环磷烯采用平面结构。研究表明,环磷腈衍生物对静态第一超极化率值有较大的振动贡献。从这项工作中获得的结果将为这类重要的无机聚合物的电子特性提供帮助。
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引用次数: 0
Preferential solvation of the antioxidant agent daidzein in some aqueous co-solvent mixtures according to IKBI and QLQC methods 根据IKBI法和QLQC法研究了抗氧化剂大豆苷元在一些水溶液共溶剂混合物中的优先溶剂化
Pub Date : 2015-06-16 DOI: 10.6000/1929-5030.2015.04.02.3
D. M. Jiménez, Zaira J. Cárdenas, D. R. Delgado, M. Peña, F. Martínez
The preferential solvation parameters by ethanol (EtOH) or propylene glycol (PG) of daidzein were derived from their solution thermodynamic properties by means of the inverse Kirkwood-Buff integrals and the quasi-lattice-quasi-chemical (QLQC) methods. According to IKBI method, the preferential solvation parameter by the co-solvent, I´x 1,3 , is negative in water-rich mixtures but positive in co-solvent-rich mixtures in both kinds of systems. This could demonstrate the relevant role of hydrophobic hydration around the aromatic rings in the drug solvation in water-rich mixtures. Furthermore, the more solvation by co-solvent in co-solvent-rich mixtures could be due mainly to polarity effects and acidic behavior of the hydroxyl groups of the compound in front to the more basic solvents present in the mixtures, i.e. EtOH or PG. Otherwise, according to QLQC method, this drug is preferentially solvated by the co-solvents in all the mixtures in both kind of systems.
采用逆Kirkwood-Buff积分和准晶格-准化学(QLQC)方法,从大豆苷元的溶液热力学性质出发,确定了乙醇(EtOH)或丙二醇(PG)对大豆苷元的优先溶剂化参数。根据IKBI方法,在两种体系中,助溶剂的优先溶剂化参数I´x 1,3在富水混合物中为负,而在富助溶剂混合物中为正。这可以证明芳香环周围疏水水合作用在富水混合物中药物溶剂化中的相关作用。此外,在富含共溶剂的混合物中,助溶剂的溶剂化程度较高可能主要是由于极性效应和前面化合物的羟基对混合物中碱性较强的溶剂(即EtOH或PG)的酸性行为,否则,根据QLQC方法,该药物在两种体系中的所有混合物中都优先被助溶剂溶剂化。
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引用次数: 12
Study of Molecular Interactions in Binary Mixtures of Diethyl Carbonate + Benzene Derivatives at Different Temperatures 不同温度下碳酸二乙酯+苯衍生物二元混合物的分子相互作用研究
Pub Date : 2015-06-16 DOI: 10.6000/1929-5030.2015.04.02.4
K. Narendra, B. Sudhamsa, M. Babu, T. S. Krishna
Investigation on the molecular interactions between binary mixtures containing diethyl carbonate in combination with nitrobenzene, chlorobenzene and aniline is presented. Ultrasonic velocity and density values were determined for the individual components as well as binary mixtures of the above benzene derivatives with diethyl carbonate at temperatures (293.15, 298.15, 303.15, 308.15, 313.15, 318.15 and 323.15) K over the entire composition range. Further, adiabatic compressibility and acoustic impedance values were calculated using the experimental results. In addition to these parameters, the excess parameters like excess adiabatic compressibility, excess acoustic impedance and deviation in ultrasonic velocity were also obtained. Based on all these results, molecular interactions among the selected components were discussed.
研究了碳酸二乙酯二元混合物与硝基苯、氯苯和苯胺的分子相互作用。在整个组成范围内(293.15,298.15,303.15,308.15,313.15,318.15和323.15)K的温度下,测定了上述苯衍生物与碳酸二乙酯的单个组分以及二元混合物的超声速度和密度值。根据实验结果计算了绝热压缩系数和声阻抗值。除了这些参数外,还得到了超绝热压缩系数、超声阻抗、超声速偏差等参数。在此基础上,讨论了所选组分之间的分子相互作用。
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引用次数: 4
Benzothiazole-Based Bis-azo Cationic Fluorescent Dyes with Extended Conjugated Systems: Synthesis and Properties 苯并噻唑基双偶氮阳离子荧光染料的扩展共轭体系:合成与性能
Pub Date : 2015-06-16 DOI: 10.6000/1929-5030.2015.04.02.1
F. Nourmohammadian, Mohammad Yousef Alikhani, M. Gholami, A. Abdi
Sixteen novel 2-aminobenzothiazole based dichromophoric cationic azo dyes were synthesized and their photophysical properties studied. The colors of the synthesized azo dyes were violet to blue with high molecular extinction coefficient ranged between 2.6 - 4.7× 10 4 (M -1 .cm -1 ). All of the dyes showed unique fluorescence emission at a broad range of 409–494 nm. The absorp­tion and emission spectral changes of selected dyes were also analyzed in solvents with different polarity. Furthermore, the antibacterial activities of the dyes were evaluated against gram positive and negative bacteria including S . aureus , S. epidermidis , E. coli , and P. aeruginosa and different concentrations of dyes showed an anti-gram positive bacterial activity.
合成了16种新型2-氨基苯并噻唑基阳离子偶氮双色染料,并对其光物理性质进行了研究。合成的偶氮染料颜色为紫色至蓝色,分子消光系数在2.6 ~ 4.7× 10.4 (M -1 .cm -1)之间。所有染料在409 ~ 494 nm宽范围内显示出独特的荧光发射。分析了所选染料在不同极性溶剂中的吸收光谱和发射光谱变化。此外,还研究了染料对革兰氏阳性菌和阴性菌的抑菌活性。金黄色葡萄球菌、表皮葡萄球菌、大肠杆菌和铜绿假单胞菌以及不同浓度的染料均表现出抗革兰氏阳性细菌的活性。
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引用次数: 3
Polymeric Versus Lipid Nanoparticles: Comparative Study of Nanoparticulate Systems as Indomethacin Carriers 高分子与脂质纳米颗粒:纳米颗粒系统作为吲哚美辛载体的比较研究
Pub Date : 2015-06-16 DOI: 10.6000/1929-5030.2015.04.02.2
A. Carvalho, Ivo Lopes, Odete Gonçalves, Eduarda Bárbara, M. E. C. R. Oliveira, M. Lúcio
This work was supported by FEDER through POFC – COMPETE and by national funds from FCT through the projects PEst-C/FIS/UI0607/2013 (CFUM). Marlene Lucio holds a position of Researcher FCT with the reference IF/00498/2012. We acknowledge NanoDelivery-I&D em Bionanotecnologia, Lda for access to their equipment.
这项工作得到了联邦储备局通过POFC - COMPETE和FCT通过PEst-C/FIS/UI0607/2013 (CFUM)项目的国家基金的支持。Marlene Lucio, FCT研究员,注册号:IF/00498/2012。我们感谢NanoDelivery-I&D em bionanotecologie, Lda可以使用他们的设备。
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引用次数: 5
期刊
Journal of Applied Solution Chemistry and Modeling
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