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Synthesis and Study of Electrical Properties of SbTeI SbTeI的合成及电性能研究
Pub Date : 2014-01-09 DOI: 10.1155/2014/965350
H. Dubey, L. Deshmukh, D. Kshirsagar, M. Sharon, M. Sharon
Needle shaped SbTeI crystals were obtained by solid state reaction. Electrical resistance was measured in the temperature range of 4 K to 550 K. SbTeI shows a metallic behavior from 4 K to 300 K, and at higher temperature (>300 K), it shows semiconducting behavior. Unlike SbSI, this material shows almost zero resistance around 550 K. It shows a piezoelectric behavior with a capacitance of 717 pF and its carrier density and nobilities are found to be 2.12 × 1016 cm−3 and 1.01 cm2/(V·s), respectively. Crystals of SbTeI are characterized by XRD, SEM, and Raman analysis. Electrical activation energy is found to be 0.52 eV. It is suggested that this material may be studied for its application as a superconductor with Tc higher than room temperature.
采用固相反应法制备针状SbTeI晶体。在4 ~ 550 K的温度范围内测量电阻。SbTeI在4k ~ 300k范围内表现为金属性质,在较高温度(> 300k)范围内表现为半导体性质。与SbSI不同,该材料在550 K左右显示几乎为零电阻。该材料具有717 pF的压电特性,载流子密度为2.12 × 1016 cm−3,载流子高贵度为1.01 cm2/(V·s)。采用XRD、SEM和拉曼分析对SbTeI晶体进行了表征。电活化能为0.52 eV。建议研究该材料作为Tc高于室温的超导体的应用。
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引用次数: 5
Solvent Effect on Photoinitiator Reactivity in the Polymerization of 2-Hydroxyethyl Methacrylate 溶剂对甲基丙烯酸2-羟乙酯聚合光引发剂反应性的影响
Pub Date : 2013-12-18 DOI: 10.1155/2013/838402
I. Ahmad, Kefi Iqbal, M. Sheraz, Sofia Ahmed, S. A. Ali, S. Kazi, Tania Mirza, Raheela Bano, M. Aminuddin
Efficacy of photoinitiators such as riboflavin (RF), camphorquinone (CQ), and safranin T (ST) and triethanolamine as a coinitiator has been compared in carrying out the polymerization of 2-hydroxyethyl methacrylate (HEMA) in aqueous and organic solvents. HEMA solutions were polymerized in the presence of RF, CQ, and ST using a low intensity visible radiation source. HEMA was assayed by a UV spectrophotometric method during the initial stages of the reactions (i.e., ~5% change). A comparison of the efficacy of photoinitiators in causing HEMA polymerization showed that RF is more efficient than CQ and ST. The rate of polymerization is directly related to solvent dielectric constant and inversely related to the solvent viscosity. RF is the most efficient photoinitiator in the polymerization of HEMA and the highest rate of reaction occurs in aqueous solutions. A general scheme for the polymerization of HEMA in the presence of photoinitiators is presented.
比较了核黄素(RF)、脑啡醌(CQ)、红花素T (ST)和三乙醇胺等光引发剂在水溶剂和有机溶剂中聚合甲基丙烯酸2-羟乙酯(HEMA)的效果。HEMA溶液在RF, CQ和ST存在下使用低强度可见辐射源进行聚合。在反应初始阶段(即~5%的变化),用紫外分光光度法测定HEMA。光引发剂对HEMA聚合的影响比较表明,RF比CQ和st更有效。聚合速率与溶剂介电常数直接相关,与溶剂粘度成反比。RF是HEMA聚合中最有效的光引发剂,在水溶液中发生的反应速率最高。提出了光引发剂存在下HEMA聚合的一般方案。
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引用次数: 3
Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation 2,2 ' -二噻吩构象的二次谐波产生、电光波克尔效应和静态一阶超极化:HF、MP2和DFT理论研究
Pub Date : 2013-12-16 DOI: 10.1155/2013/394697
A. Alparone
The static and dynamic electronic (hyper)polarizabilities of the equilibrium conformations of 2,2′-bithiophene (anti-gauche and syn-gauche) were computed in the gas phase. The calculations were carried out using Hartree-Fock (HF), Møller-Plesset second-order perturbation theory (MP2), and density functional theory methods. The properties were evaluated for the second harmonic generation (SHG), and electrooptical Pockels effect (EOPE) nonlinear optical processes at the typical nm of the Nd:YAG laser. The anti-gauche form characterized by the dihedral angle of 137° (MP2/6-311G**) is the global minimum on the potential energy surface, whereas the syn-gauche rotamer ( = 48°, MP2/6-311G**) lies ca. 0.5 kcal/mol above the anti-gauche form. The structural properties of the gauche structures are rather similar to each other. The MP2 electron correlation effects are dramatic for the first-order hyperpolarizabilities of the 2,2′-bithiophenes, decreasing the HF values by ca. a factor of three. When passing from the anti-gauche to the syn-gauche conformer, the static and frequency-dependent first-order hyperpolarizabilities increase by ca. a factor of two. Differently, the electronic polarizabilities and second-order hyperpolarizabilities of these rotamers are rather close to each other. The syn-gauche structure could be discriminated from the anti-gauche one through its much more intense SHG and EOPE signals.
计算了2,2′-二噻吩平衡构象(反间扭式和顺间扭式)的静态和动态电子(超)极化率。计算采用Hartree-Fock (HF)、Møller-Plesset二阶微扰理论(MP2)和密度泛函理论方法。研究了Nd:YAG激光器在典型nm处的二次谐波产生(SHG)和电光波克尔效应(EOPE)非线性光学过程的特性。二面角为137°(MP2/6-311G**)的反间扭式在势能表面上是全局最小的,而同步间扭式转子(= 48°,MP2/6-311G**)比反间扭式高约0.5 kcal/mol。间扭结构的结构性质非常相似。MP2电子相关效应对2,2 ' -双噻吩的一阶超极化率有显著影响,使HF值降低约三倍。当从反间扭式构象过渡到同步间扭式构象时,静态和频率相关的一阶超极化率增加了约两倍。不同的是,这些转子的电子极化率和二阶超极化率非常接近。通过更强烈的SHG和EOPE信号,可以将其与反间扭结构区分开来。
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引用次数: 16
Demicellization of Polyethylene Oxide in Water Solution under Static Magnetic Field Exposure Studied by FTIR Spectroscopy 用FTIR光谱研究了静磁场下水溶液中聚氧乙烯的半胶化
Pub Date : 2013-10-08 DOI: 10.1155/2013/485865
E. Calabrò, S. Magazù
FTIR spectroscopy was used to investigate the alterations of the vibration bands in the mid-infrared region of Polyethylene oxide in aqueous solution at 25 mg/mL concentration under exposure up to 4 h to a static magnetic field at 200 mT. FTIR spectroscopic analysis of PEO solution in the range 3500–1000 cm−1 evidenced the stretching vibrations of ether band, C–H symmetric-antisymmetric and bending vibrations of methylene groups, and the C–O–C stretching band. A significant decrease in intensity of symmetric and asymmetric stretching CH2 vibration bands occurred after 2 h and 4 h of exposure, followed by a significant decrease in intensity of scissoring bending in plane CH2 vibration around 1465 cm−1. Finally, the C–O–C stretching band around 1080 cm−1 increased in intensity after 4 h of exposure. This result can be attributed to the increase of formation of the intermolecular hydrogen bonding that occurred in PEO aqueous solution after SMF exposure, due to the reorientation of PEO chain after exposure to SMF. In this scenario, the observed decrease in intensity of CH2 vibration bands can be understood as well considering that the reorientation of PEO chain under the applied SMF induces PEO demicellization.
采用傅里叶红外光谱研究了聚氧乙烯水溶液在200 mT静磁场作用4 h后,在25 mg/mL浓度下中红外区振动带的变化。对PEO溶液在3500 ~ 1000 cm−1范围内的FTIR光谱分析证实了醚带的伸缩振动、亚甲基的C-H对称-反对称振动和弯曲振动以及C-O-C伸缩带。暴露2h和4h后,对称和非对称拉伸CH2振动带强度显著降低,1465 cm−1附近平面CH2振动剪切弯曲强度显著降低。最后,1080 cm−1附近的C-O-C拉伸带在暴露4 h后强度增加。这一结果可归因于SMF暴露后PEO水溶液中分子间氢键的形成增加,这是由于PEO链在SMF暴露后发生了重定向。在这种情况下,观察到的CH2振动带强度的降低也是可以理解的,因为在施加SMF的情况下,PEO链的重定向引起了PEO的脱胶。
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引用次数: 32
Volumetric, Viscometric and Excess Properties of Binary Mixtures of 1-Iodobutane with Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Mesitylene at Temperatures from 303.15 to 313.15 K 1-碘丁烷与苯、甲苯、邻二甲苯、间二甲苯、对二甲苯和间三甲苯二元混合物在303.15至313.15 K温度下的体积、粘度和过量性能
Pub Date : 2013-08-20 DOI: 10.1155/2013/932103
Sangita Sharma, Khushbu Thakkar, Paras J. Patel, Madhuresh Makavana
Densities and viscosities have been determined for binary mixtures of 1-iodobutane with benzene, toluene, o-xylene, m-xylene, p-xylene, and mesitylene at 303.15, 308.15, and 313.15 K for the entire composition range at atmospheric pressure. The excess molar volumes, , deviations in viscosity, Δη, and excess Gibbs’ free energy of activation flow, Δ have been calculated from the experimental values. The experimental data were fitted to Redlich-Kister polynomial equation. The variations of these parameters with composition of the mixtures and temperature have been discussed in terms of molecular interactions occurring in these mixtures. Further, the viscosities of these binary mixtures were calculated theoretically from their corresponding pure component data by using empirical relations like Bingham, Arrhenius and Eyring, Kendall and Munroe, Hind, Katti and Chaudhari, Grunberg and Nissan, and Tamura and Kurata. Comparison of various interaction parameters has been expressed to explain the intermolecular interactions between iodobutane and selected hydrocarbons.
在303.15、308.15和313.15 K大气压下,测定了1-碘丁烷与苯、甲苯、邻二甲苯、间二甲苯、对二甲苯和间三甲苯的二元混合物在整个组成范围内的密度和粘度。根据实验值计算了过量摩尔体积,粘度偏差,Δη和活化流动的过量吉布斯自由能,Δ。实验数据拟合为Redlich-Kister多项式方程。从分子相互作用的角度讨论了这些参数随混合物组成和温度的变化。此外,利用Bingham、Arrhenius和Eyring、Kendall和Munroe、Hind、Katti和Chaudhari、Grunberg和Nissan、Tamura和Kurata等经验关系,从相应的纯组分数据理论上计算了这些二元混合物的粘度。通过比较不同的相互作用参数来解释碘丁烷与选定的烃类分子间的相互作用。
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引用次数: 9
The Lattice Compatibility Theory LCT: Physical and Chemical Arguments from the Growth Behavior of Doped Compounds in terms of Bandgap Distortion and Magnetic Effects 晶格相容理论LCT:从带隙畸变和磁效应角度看掺杂化合物生长行为的物理和化学论证
Pub Date : 2013-07-09 DOI: 10.1155/2013/578686
K. Boubaker
Physical and chemical arguments for the recently discussed materials-related Lattice Compatibility Theory are presented. The discussed arguments are based on some differences of Mn ions in corporation kinetics inside some compounds. These differences have been evaluated and quantified in terms of alteration of bandgap edges, magnetic patterns, and Faraday effect.
提出了最近讨论的与材料相关的晶格相容理论的物理和化学论点。所讨论的论点是基于锰离子在某些化合物内部的共同动力学的一些差异。根据带隙边缘的改变、磁模式和法拉第效应对这些差异进行了评估和量化。
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引用次数: 6
Comparative Biosorption Studies of Hexavalent Chromium Ion onto Raw and Modified Palm Branches 生棕榈枝与改性棕榈枝对六价铬离子的生物吸附比较研究
Pub Date : 2013-07-07 DOI: 10.1155/2013/159712
M. Shouman, N. Fathy, S. A. Khedr, A. Attia
The waste of palm branches (PB) was tested for its ability to remove chromium (VI) from aqueous solution by batch and column experiments. Palm branches chemically modified with an oxidizing agent (sulphuric acid) then coated with chitosan and surfactant (hexadecyl trimethyl ammonium bromide surfactant, HDTMA), respectively, were carried out to improve the removal performance of PB. The results of their Cr (VI) removal performances are pH dependent. The adsorption data could be well interpreted by the Langmuir, Freundlich, and Flory-Huggins isotherm models. The maximum adsorption capacity obtained from the Langmuir model for the chitosan coated oxidized palm branches is 55 mg/mg. The adsorption process could be described by pseudo-second-order kinetic model. The intraparticle diffusion study revealed that film diffusion might be involved. The biosorbents were successfully regenerated using 1 M HCL solution.
采用间歇式和柱式两种实验方法,考察了棕榈枝废弃物对水溶液中六价铬的去除能力。用氧化剂(硫酸)对棕榈枝进行化学改性,然后分别包覆壳聚糖和表面活性剂(十六烷基三甲基溴化铵表面活性剂,HDTMA),以提高棕榈枝对PB的去除性能。它们对Cr (VI)的去除效果与pH值有关。吸附数据可以用Langmuir、Freundlich和Flory-Huggins等温模型很好地解释。通过Langmuir模型得到壳聚糖对氧化棕榈枝的最大吸附量为55 mg/mg。吸附过程可以用拟二级动力学模型来描述。颗粒内扩散研究表明,膜扩散可能与颗粒内扩散有关。用1 M盐酸溶液成功再生了生物吸附剂。
{"title":"Comparative Biosorption Studies of Hexavalent Chromium Ion onto Raw and Modified Palm Branches","authors":"M. Shouman, N. Fathy, S. A. Khedr, A. Attia","doi":"10.1155/2013/159712","DOIUrl":"https://doi.org/10.1155/2013/159712","url":null,"abstract":"The waste of palm branches (PB) was tested for its ability to remove chromium (VI) from aqueous solution by batch and column experiments. Palm branches chemically modified with an oxidizing agent (sulphuric acid) then coated with chitosan and surfactant (hexadecyl trimethyl ammonium bromide surfactant, HDTMA), respectively, were carried out to improve the removal performance of PB. The results of their Cr (VI) removal performances are pH dependent. The adsorption data could be well interpreted by the Langmuir, Freundlich, and Flory-Huggins isotherm models. The maximum adsorption capacity obtained from the Langmuir model for the chitosan coated oxidized palm branches is 55 mg/mg. The adsorption process could be described by pseudo-second-order kinetic model. The intraparticle diffusion study revealed that film diffusion might be involved. The biosorbents were successfully regenerated using 1 M HCL solution.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81943075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 30
Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms 计算正庚烷,2-甲基己烷,2,3-二甲基戊烷和H原子损失自由基的熵
Pub Date : 2013-06-18 DOI: 10.1155/2013/673065
Jason M Hudzik, J. Bozzelli
Entropy data are reported using different calculation methods for internal rotors on n-heptane, 2-methylhexane, and 2,3-dimethylpentane and on the different radical sites of each species corresponding to the loss of a hydrogen atom for temperatures between 298 and 1500 K. Structures, moments of inertia, vibration frequencies, and internal rotor potentials are calculated at the B3LYP/6-31G(d,p) level of theory. Comparisons with experimental literature data suggest limitations inuse of the rigid-rotor harmonic-oscillator (HO) approximation and advantages to the use of internal rotation contributions for entropy relative to torsion frequencies. The comparisons suggest the need to include contributions from all internal rotors where the barriers are at or below those of the above molecules. Calculation of entropy from the use of internal rotor contributions provides acceptable approximations to available literature values. Entropy values for radicals corresponding to carbon sites on these hydrocarbons are presented.
采用不同的计算方法对正庚烷、2-甲基己烷和2,3-二甲基戊烷的内转子进行了熵数据的报告,并在298和1500 K之间的温度范围内,对每个物种的不同自由基位点对应的氢原子损失进行了计算。在B3LYP/6-31G(d,p)的理论水平上计算结构、转动惯量、振动频率和转子内部电位。与实验文献数据的比较表明,使用刚性转子谐波振荡器(HO)近似存在局限性,而使用相对于扭转频率的内旋转熵贡献具有优势。比较表明,需要包括所有内转子的贡献,当势垒等于或低于上述分子的势垒时。从使用内部转子贡献的熵的计算提供了可接受的近似可用的文献值。给出了这些碳氢化合物上与碳位对应的自由基的熵值。
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引用次数: 7
Polyethylene Glycols as Efficient Catalysts for the Oxidation of Xanthine Alkaloids by Ceric Ammonium Nitrate in Acetonitrile: A Kinetic and Mechanistic Approach 聚乙二醇在乙腈中作为硝酸铈铵氧化黄嘌呤生物碱的高效催化剂:动力学和机理研究
Pub Date : 2013-06-10 DOI: 10.1155/2013/835610
S. Shylaja, K. Rajanna, K. Ramesh, K. Reddy, P. G. Reddy
Kinetics of oxidation of xanthine alkaloids, such as Xanthine (XAN), hypoxanthine (HXAN), caffeine (CAF), theophylline (TPL), and theobromine (TBR), have been studied with ceric ammonium nitrate (CAN) using poly ethylene glycols (PEG) as catalysts. Reaction obeyed first order kinetics in both [CAN] and [Xanthine alkaloid]. Highly sluggish CAN-xanthine alkaloid reactions (in acetonitrile media even at elevated temperatures) are enhanced in presence PEGs (PEG-200, -300, -400, -600). An increase in [PEG] increased the rate of oxidation linearly. This observation coupled with a change in absorption of CAN in presence of PEG, [H–(OCH2–CH2)n–O–NH4Ce(NO3)4(CH3CN)] (PEG bound CAN species), is considered to be more reactive than CAN. The mechanism of oxidation in PEG media has been explained by Menger-Portnoy’s enzymatic model.
以硝酸铈铵(CAN)为催化剂,研究了黄嘌呤(XAN)、次黄嘌呤(HXAN)、咖啡因(CAF)、茶碱(TPL)和可可碱(TBR)等黄嘌呤类生物碱的氧化动力学。[CAN]和[黄嘌呤生物碱]的反应均服从一级动力学。高度缓慢的can -黄嘌呤生物碱反应(在乙腈介质中即使在高温下)在peg (PEG-200, -300, -400, -600)的存在下增强。[PEG]的增加线性地增加了氧化速率。这一观察结果加上在PEG存在下CAN的吸收变化,[H - (OCH2-CH2) n-O-NH4Ce (NO3)4(CH3CN)] (PEG结合的CAN物种)被认为比CAN更具反应性。PEG介质中的氧化机理已由Menger-Portnoy的酶模型解释。
{"title":"Polyethylene Glycols as Efficient Catalysts for the Oxidation of Xanthine Alkaloids by Ceric Ammonium Nitrate in Acetonitrile: A Kinetic and Mechanistic Approach","authors":"S. Shylaja, K. Rajanna, K. Ramesh, K. Reddy, P. G. Reddy","doi":"10.1155/2013/835610","DOIUrl":"https://doi.org/10.1155/2013/835610","url":null,"abstract":"Kinetics of oxidation of xanthine alkaloids, such as Xanthine (XAN), hypoxanthine (HXAN), caffeine (CAF), theophylline (TPL), and theobromine (TBR), have been studied with ceric ammonium nitrate (CAN) using poly ethylene glycols (PEG) as catalysts. Reaction obeyed first order kinetics in both [CAN] and [Xanthine alkaloid]. Highly sluggish CAN-xanthine alkaloid reactions (in acetonitrile media even at elevated temperatures) are enhanced in presence PEGs (PEG-200, -300, -400, -600). An increase in [PEG] increased the rate of oxidation linearly. This observation coupled with a change in absorption of CAN in presence of PEG, [H–(OCH2–CH2)n–O–NH4Ce(NO3)4(CH3CN)] (PEG bound CAN species), is considered to be more reactive than CAN. The mechanism of oxidation in PEG media has been explained by Menger-Portnoy’s enzymatic model.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77537383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Study of Bovine Serum Albumin Solubility in Aqueous Solutions by Intrinsic Viscosity Measurements 用特性粘度法研究牛血清白蛋白在水溶液中的溶解度
Pub Date : 2013-05-29 DOI: 10.1155/2013/360239
M. Masuelli
The behavior of bovine serum albumin (BSA) in water is scarcely studied, and the thermodynamic properties arising from the experimental measurements have not been reported. Intrinsic viscosity measurements are very useful in assessing the interaction between the solute and solvent. This work discussed in a simple determination of the enthalpy of BSA in aqueous solution when the concentration ranges from 0.2 to 36.71% wt. and the temperature from 35 to C. The relationship between the concentration and intrinsic viscosity is determined according to the method of Huggins. The temperature increase reduces the ratio between inherent viscosity and concentration (). This is reflected in the Van't Hoff curve. Furthermore, this work proposes hydrodynamic cohesion value as an indicator of the degree of affinity of protein with water and thermodynamic implications in conformational changes.
牛血清白蛋白(BSA)在水中的行为很少被研究,从实验测量中产生的热力学性质也没有报道。特性粘度测量在评估溶质和溶剂之间的相互作用时非常有用。本文讨论了在浓度为0.2 ~ 36.71% wt、温度为35 ~ c的水溶液中,简单测定牛血清白蛋白的焓,并根据哈金斯法测定了其浓度与特性粘度之间的关系。温度升高降低了固有粘度与浓度之比()。这反映在范霍夫曲线上。此外,这项工作提出了水动力内聚值作为蛋白质与水亲和程度的指标和构象变化的热力学含义。
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引用次数: 39
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