Preparation and Characterization of Nafion/Sulfonated SiO2 Molecular Sieve Composite Membranes

A Nafion/sulfonated SiO₂ molecular sieve composite membrane was prepared by solution casting with sulfonated SiO₂ molecular sieve as the modifier. The ATR/FT-IR results showed that sulfonated SiO₂ molecular sieve did not change the structure of the membrane. The SEM and XRD results showed that the molecular sieve was distributed uniformly in the membrane. The proton conductivity, methanol permeability, water content, and swelling degree were measured. Compared with Nafion membrane, the composite membrane had higher water content and proton conductivity and lower methanol permeability. The overall performance was the best when the content of sulfonated SiO₂ molecular sieve was 5 wt%. These results indicated that Nafion/sulfonated SiO₂ molecular sieve composite membranes would be excellent candidate membrane materials for direct methanol fuel cell (DMFC) applications.     

水/甲醇混合溶剂中PNIPAAM相变行为的NMR研究

通过液体核磁共振（NMR）谱以及动力学参数测量研究了聚N-异丙基丙烯酰胺（PNIPAAM）在水和甲醇的混合溶液中的相变行为. 通过PNIPAAM在水和甲醇混合溶剂中¹H核磁共振谱、纵向弛豫时间T₁、横向弛豫时间T₂和自扩散系数D随甲醇含量的变化发现,大分子在发生相变时,在¹H核磁共振谱中伴随有宽峰的出现和消失,同时弛豫时间和自扩散系数均有显著变化. 实验结果表明,¹H NMR谱图以及弛豫时间和自扩散系数等多种核磁共振参数可以用来灵敏表征PNIPAAM在水和甲醇混合溶液中的相变行为     

Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water

应用分子动力学模拟方法研究了室温条件下四氟硼酸钠(NaBF₄)/水混合体系中水分子的微观结构、IR光谱以及转动动力学. 考察了混合物体系中水分子的摩尔分数浓度分别为6.25%、25.0%、50.0%、75.0%、90.0% 和99.6%时体系的结构和动力学性质. 研究显示在不同水分子含量的混合物中水分子以自由分子存在,随着混合物中水分子摩尔分数的增加,水分子的转动和弯曲振动带红移,而O-H伸缩振动蓝移,混合物中水分子内和分子间的氢键和非谐性相互作用增强,分子平动和转动变得困难和缓慢,研究结果与实验观测一致.     

Effect of Temperature on Cononsolvency of Polyvinylpyrrolidone in Water/Methanol Mixture

The behavior of polyvinylpyrrolidone in mixed water/methanol solvents was studied by rheoviscosimetry over a temperature range of 20°C–40°C. For the lower temperatures of this range, the intrinsic viscosity variation of the polymer vs. methanol molar fraction shows structural transitions (coil–globule–coil). This transition, which is usually attributed to the cononsolvency phenomenon, agrees with our previously published results obtained by dynamic light scattering. For higher temperatures, near 40°C, the intrinsic viscosity increase shows an expansion of the polymer over the alcohol molar fraction range 0.2 < X _A < 0.5. This last result can be attributed to the water/alcohol complex destruction under temperature increase. The “excess viscosity” of the polymer-mixed solvents vanishes with increasing temperature and becomes positive at 40°C. So, the polymer chain tends to transit from a globular to an ideal chain in the middle composition range of the mixed solvents.     

基于离散裂缝模型的裂缝性油藏注水开发数值模拟

针对目前裂缝性油藏数值模拟方法存在的问题,基于单裂缝等效的概念,建立离散裂缝模型.对宏观大裂缝进行显式降维处理,在保证高计算效率的同时能够真实地反映裂缝对整个油藏流体流动的影响.详细阐述模型的基本原理,基于Galerkin加权残量法推导有限元数值计算格式,实现二维问题的数值模拟,通过算例验证模型和算法的正确性.以此为基础,分析裂缝对注水开发效果的影响.计算结果表明,对于裂缝发育程度不高尤其是当油藏中存在数条控制着流体流动方向的大裂缝时,离散裂缝模型具有很好的适用性.     

Computer Simulation Study of Thermal Conduction in 1D Chains of Anharmonic Oscillators

In this work thermal conduction in one-dimensional(1D) chains of anharmonic oscillators are studied using computer simulation.The temperature profile,heat flux and thermal conductivity are investigated for chain length N = 100,200,400,800 and 1600.In the computer simulation anharmonicity is introduced due to Fermi-Pasta-Ulam-β(FPU-β) model.For substrate interaction,an onsite potential due to Frenkel-Kontorova(FK) model has been used.Numerical simulations demonstrate that temperature gradient scales behave as N-1 linearly with the relation J = 0.1765/N.For the thermal conductivity K,KN to N obey the linear relation of the type KN = 0.8805N.It is shown that thermal transport is dependent on phonon-phonon interaction as well as phonon-lattice interaction.The thermal conductivity increases linearly with increase inanharmonicity and predicts relation κ = 0.133 + 0.804β.It is also concluded that for higher value of the strength of the onsite potential system tends to a thermal insulator.     

Comparison of Carbon Dots Prepared in Deep Eutectic Solvent and Water/Deep Eutectic Solvent: Study of Fluorescent Detection of Fe3+ and Cetirizine and their Photocatalytic Antibacterial Activity

In this study, two solvents (deep eutectic and water/deep eutectic solvents) were used for N-doped carbon dots (N-CDs) preparation by microwave irradiation. The solvent can influence surface chemical composition, quantum yield, morphology, and fluorescence of CDs. N-CDs synthesized in water/deep eutectic solvent (DES) had better quantum yield (24.5%) with respect to N-CDs synthesized in deep eutectic solvent (17.4%). These carbon dots were used as a rapid and high sensitive “off–on” fluorescent probe for the determination of Fe³⁺ ion and cetirizine. Morphology and structure of the N-CDs were characterized by FT-IR, UV–Vis, XRD and TEM. Linear range and detection limit for N-CDs synthesis in deep eutectic solvent for cetirizine were 0.08–48 µM and 15 nM, respectively and for N-CDs synthesis in water/deep eutectic solvent were 0.03–50 µM and 10 nM, respectively. Applicability of this nanoprobe was tested in cetirizine determination in serum sample. Antibacterial activities of the two synthesized N-CDs were also investigated using agar disk diffusion method.

     

聚环氧乙烷在水和叔丁醇溶液中分子构型变化的研究

在聚合物溶液中,聚合物单体和溶剂分子之间的相互作用会影响聚合物高分子的尺寸和结构。本文使用动态光散射实验系统研究了聚环氧乙烷在水+TBA二元混合溶液中的分子尺寸变化,实验结果表明聚环氧乙烷分子会呈现出收缩-膨胀的奇异性构型变化。本文也系统分析了产生该现象的原因,依次分析了在二元混合溶液中可能对聚合物分子尺寸产生影响三个原因:溶剂非理想性影响(Shultz-Flory理论)、临界涨落影响以及水+醇溶液所呈现出来的奇异性性质。结合这三个因素,本文较好地解释了实验所观测到的奇异现象。     

Protein Folding under Mediation of Ordering Water： an Off-Lattice Goe-Like Model Study

Water plays an important role in the structure and function of biomolecules. Water confined at the nanoscale usually exhibits phenomena not seen in bulk water, including the ice-like ordering structure on the surfaces of many substrates. We investigate the behaviour of protein folding in which the proteins are assumed in an environment with ordering water by using of an off-lattice GO-like model, It is found that in the physiological temperature, both the folding rate and the thermodynamic stability of the protein are greatly promoted by the existence of ordering of water.     

水中ClF的分子动力学模拟:液体中的卤键作用

Does the halogen bonding interaction co-exist in liquid when it competes with the hydrogen bonding interaction? The classical molecular dynamics simulations for the solvation properties of ClF molecule in water are performed with the Lennard-Jones plus Coulomb electrostatic potential parameters that are optimized with ab initio interaction energy calculations for the pre-reactive H₂O…ClF complex. We find that the halogen bonding interactions occur between O and Cl atoms and have the comparable strength and population with respect to the hydrogen bonding interactions of Cl…H.     

Study of the Stability of Some Isothiocyanates in Water and Other Solvent Systems by the Use of Their Radioactive Kryptonates

The preparation and air stability of various isothiocyanate kryptonates has been described in a previous communication. In this paper, their stability in water, water-ethanol, and water-acetone mixtures is discussed. The results give some insight into the relationship between apparent solubility and molecular structure, and indicate the potential usefulness of radioactive kryptonates for work of this type.     

基于紫外光谱的水体硝酸盐浓度混合预测模型研究

水体中的硝酸盐浓度过高不仅会造成水环境污染而且会对人类身体健康造成很大威胁,传统的检测硝酸盐的方法检测时间长且操作复杂。针对水体中硝酸盐氮难以快速在线检测的问题,基于紫外吸收光谱,提出了一种混合预测模型结合光谱积分快速定量检测水体中硝酸盐浓度的方法。混合预测模型为低浓度样本建立的双波长法预测模型与高浓度样本建立的偏最小二乘支持向量机(LS-SVM)预测模型数据融合之后的模型。按照合适的浓度梯度配备了19组硝酸盐氮标准溶液,通过实验测得不同浓度硝酸盐氮样本的光谱数据。首先基于双波长法对所有样本进行回归分析,按照A=A₂₂₀-2A₂₇₅计算不同实验样本的吸光度A,其中A₂₂₀和A₂₇₅是220和275 nm处样本的吸光度,将吸光度A与样本浓度值进行线性回归,拟合出样本浓度的预测值。结果显示当样本浓度较小时,相关性很好,r为0.997 4,随着实验样本浓度的上升,曲线发生严重的非线性漂移,因此双波长法只适合低浓度样本预测模型的建立。对于高浓度样本,光谱重叠严重,适合建立非线性的预测模型,支持向量机(SVM)与LS-SVM都适合小样本的非线性数据建模,LS-SVM预测精度稍高,运算速度稍快。通过对所有的实验样本进行全波长光谱积分,比较相邻样本光谱积分的变化率可以筛选出样本的临界浓度值,4 mg·L-1的硝酸盐样本积分值前后变化率最大,因此选择4 mg·L-1作为临界浓度值较为合适。浓度高于4 mg·L-1的实验样本建立LS-SVM预测模型,通过交叉验证的方法选择出合适的参数,正则化参数γ=50,核函数选择高斯核,核函数宽度σ２=0.36,训练样本之后进行回归;其余样本建立双波长法预测模型,最后进行两种模型的数据融合,形成从低浓度到高浓度的水体中硝酸盐浓度的检测。为了验证混合预测模型的预测精度,另外建立了SVM,LS-SVM,偏最小二乘(PLS)等模型,并求出r,预测值与真实浓度值平均绝对误差(MAE)和均方根误差(RMSE)对模型进行评价。验证结果表明,相比于SVM,LS-SVM和PLS等模型,提出的混合模型回归的相关系数为0.999 86,分别提高了1.8%,1.6%和0.45%,预测值与真实浓度的平均绝对误差为2.55%,分别降低了6.27%,4.49%和1.01%,均方根误差为0.303,为四种预测模型中最小,SVM与LS-SVM的相对误差相对较高,PLS模型相对误差上下波动比较大,混合预测模型相对误差最为稳定,并保持在较低水平,由此可见混合预测模型的预测效果明显优于其他几种模型。并与文献[5-7]中的测量方法进行对比,该混合预测方法可以简单快速的测量水体中硝酸盐氮的浓度,且不需要试剂,无二次污染,与文献[9]中的预测模型相比,预测精度明显提高。因此提出的混合模型可正确快速地预测水体中硝酸盐氮的浓度,可为在线监测水体中硝酸盐浓度提供有效的技术参考。     

采用深度刻蚀与XPS能谱研究缓蚀膜/镀铜层/铁基体界面成分

为了探索焦磷酸盐镀铜层与铁基体结合强度差的原因,采用波谱技术,分析了纵向界面各种元素的成分变化,讨论了金属基体表面粗糙度对元素分布的影响.根据刻蚀时间可将膜层分为三部分:N,O量迅速减少的表面层,有基本固定组成的中间层和占一半厚度的出现基体元素的混合干扰层.通过对后期混合层中氧含量的分析,可得出镀铜层/铁基体界面含氧层的存在是影响电镀层与基体结合强度的主要原因的结论.     

Experimental Study of CuO/Water Nanofluid Turbulent Convective Heat Transfer in Square Cross-section Duct

Ducts with a square cross-section are widely used in many industrial applications because of their high compactness, easy forming, and low pressure drop. But the thermal performance of a duct will be reduced when the circular cross-sectional shape is not used. In this study, the convective heat transfer for a CuO/water nanofluid through a square cross-section duct in the turbulent flow regime has been investigated. The Nusselt number of nanofluids for different nanoparticle concentrations, as well as various Peclet numbers, was obtained. The results show considerable enhancement in the heat transfer coefficient and Nusselt number by increasing the nanoparticle concentrations as well as the Peclet number.     

Theoretical Study on Negative Parity States of^（191,193,195,197） Au in Particle Triaxial-Rotor Model

By taking the particle triaxial-rotor model with variable moment of inertia, we investigate the energy spectra, the deformation and the single particle configuration of the negative-parity states in nuclei^（191,193,194,197） Au systemically. The calculated energy spectra agree well with experimental data. The obtained results indicate that the negative-parity states in^（191,193,195,197）Au originate from the proton-hole h11/2 configuration coupled to a triaxial oblate Hg core. Meanwhile the main single particle configuration of the bands 1, 2 and 3 are identified to be [5h11/2 1/2） （α=-1/2）, [5h11/2 1/2） （α = 1/2） and 15h9/2 7/2）, respectively.     

Experimental Study of Two Phase Closed Thermosyphon Using Cuo/Water Nanofluid in the Presence Of Electric Field

In this article, the effect of applying an electric field on the performance of a two-phase closed thermosyphon is investigated experimentally. A CuO/water nanofluid is used as the working fluid in the present investigation; 40% of the evaporator volume is filled with the working fluid during the tests. An electric field in various voltages ranging from 5 to 20 kV is applied to the system. Also, the input power supplied to the evaporator varies between 60 to 120 W. The thermal efficiency and the thermal resistance of the two-phase closed thermosyphon are evaluated in various strengths of electric field and different volume fractions. It is found that using the nanofluid and applying an electric field could increase the thermal efficiency by up to 30% as compared with the case in which the working media is pure water and no electric field is applied. To illustrate the effect of the electric field on the heat transfer enhancement, the augmentation Nusselt number, defined as the ratio of the Nusselt numbers after and before applying the electric field, is discussed. The results show that utilizing an electric field is more advantageous when the input power applied to the system is lower.     

S~(1/2)=200GeV质子对撞中横质量谱劈裂效应的PYTHIA模拟研究(英文)

在质心系能量为200GeV的质子-质子对撞中,高横质量区域产生的强子横质量谱分裂成两类——重子和介子．应用PYTHIA产生器进行Monte Carlo分析其内在的物理机制．模拟结果表明,这种劈裂效应不仅在弦碎裂模型中出现,而且独立碎裂模型中也有,并且在RHIC能区(200GeV)下主要来源于胶子的贡献．在PYTHIA6．3版本中引入的新的物理机制表明复杂的弦纠缠(string junction)形式可能是这种重子一介子差异的主要原因．