金刚石膜的计算机虚拟制备技术中的分子动力学模拟

综述了近年来金刚石薄膜形成过程的分子动力学（Molecular Dynamics，简称MD）模拟研究，详细地阐述了原子间相互作用势的选取，总结了不同沉积条件下MD的计算模型和几种典型情况下的模拟结果。研究表明：在原子尺度上，MD方法能较全面地提供有关膜生长的信息，对进一步了解金刚石膜形成的微观机制以及为细观层次仿真提供基本信息均具有重要意义。     

由乙腈一步法制备乙酸丁酯的研究

以丁醇和制备丙烯腈的副产物乙腈为原料 ,采用一步法合成了乙酸丁酯。通过正交实验得到了影响反应的 4种因素。确定了最佳的工艺条件为 :催化剂的量为样品质量的 40 % ;n(CH3CN)∶ n(C4 H9OH) =1∶ 1 .0 5 ;反应温度为 1 0 5℃ ;反应时间为 8h。在此反应条件下 ,乙酸丁酯的收率为 88.8% ,纯度可达 99.5 %。并用气相色谱及红外光谱对产品的纯度进行了表征     

PEG20000中试放大的工艺研究

在一定温度和催化剂作用下 ,分别利用本体聚合和溶剂聚合的方法 ,在 1L、10 0L不锈钢高压反应釜中合成了相对分子质量为 2 0 0 0 0的聚乙二醇 ,并讨论了聚合反应机理 ,研究了催化剂用量、反应温度、反应时间对聚合反应的影响。经过红外、核磁共振、凝胶色谱、化学分析等方法对产物进行了表征。     

Synthesis and characterization of an interpenetrating polymer network composed of poly(methacrylic acid) and poly(vinyl alcohol)

Temperature and pH‐responsive interpenetrating polymer network (IPN) hydrogels, constructed with poly(methacrylic acid) (PMAA) and poly(vinyl alcohol) (PVA), by a sequential IPN method, were studied. The characterization of IPN hydrogels was investigated by Fourier‐transform infrared spectroscopy, differential scanning calorimetry (DSC) and swelling under various conditions. The IPN hydrogels exhibited relatively high swelling ratios, in the range 230–380 %, at 25 °C. The swelling ratios of the PMAA/PVA IPN hydrogels were pH and temperature dependent. DSC was used for the quantitative determination of the amounts of freezing and non‐freezing water. The amount of free water increased with increasing PMAA content in the IPN hydrogels. Copyright © 2004 Society of Chemical Industry     

A comparative study of the gas sensing behavior of nanostructured nickel ferrite synthesized by hydrothermal and reverse micelle techniques

A comparative study of gas sensing behavior of nanocrystalline nickel ferrite synthesized by micro-emulsion and hydrothermal method to liquefied petroleum gas (LPG) is presented. Nanocrystalline nickel ferrite synthesized by hydrothermal method indicated higher electrical conductivity and gas sensitivity at low operating temperature compared to nanocrystalline nickel ferrite synthesized by reverse micelle technique. This difference in the gas sensing behavior can be attributed to the presence of more oxygen vacancies (i.e. non-stoichiometry) in the hydrothermally synthesized nickel ferrite. Incorporation of palladium had a catalytic effect and the operating temperature was significantly reduced in both the samples. The higher operating temperature of the reverse micelle nickel ferrite material makes the sensor response speed faster (∼10 s) compared to the hydrothermally synthesized material (∼1 min).     

Electrical conductivity and gas sensitivity of Zn-Sb-O thick films

The thick film of Zn-Sb-O was prepared by coating the paste of nanoparticles mixture (Sb₂O₃:ZnO=1:3) on the alumina substrate, followed by sintering at 500-900 °C for 2 h in air. The electrical resistance and gas-sensing properties to benzene, alcohol and acetone of Zn-Sb-O films were found to be dependent on the change of phase structure caused by sintering temperature.     

The Influence of Ir and Pt Addition on the Synthesis of Fullerenes at Atmospheric Pressure

The addition of metallic Ir and Pt to a fullerene-forming, atmospheric-pressure plasma reactor was found to influence the generation of carbonaceous products. It was observed that the added metals were efficiently dispersed into the plasma and that their presence increased the yield of fullerenes. The addition of Ir led to a noticeable shift in the fullerene distribution towards C₆₀, whereas the addition of Pt increased the proportion of C₆₀ oxides and decreased the proportion of higher fullerenes. Addition of Ir also caused a reduction of the soot particle size and the formation of a considerable quantity of carbon nanotubes.     

Ionothermal synthesis of a three-dimensional zinc phosphate with DFT topology using unstable deep-eutectic solvent as template-delivery agent

A three-dimensional zinc phosphate compound with DFT topology, designated as ZnPO₄-EU1, has been synthesized by an ionothermal approach from the system HF-ZnO–P₂O₅-choline chloride-imidazolidone. Ethylenediamine, derived from decomposition of the imidazolidone component of the deep-eutectic solvent (DES) itself, is delivered to the synthesis and serves as an appropriate template for ZnPO₄-EU1. Experiments in which the synthesis conditions were varied showed that ZnPO₄-EU1 may be prepared over a wide molar ratio of P/Zn = 0.55–13.0. Powder X-ray diffraction patterns have been obtained at intervals to track the crystallization process of this material. The experimental data show that Zn₃(PO₄)₂ · 4H₂O (a dense phase) was first isolated from the DES after reaction for 1 h. Subsequently, the pure phase of ZnPO₄-EU1 was obtained with increasing crystallization time from 12 h to 72 h. The experimental results show that the nucleation and crystallization take place with relatively low levels of solvent degradation, demonstrating that zinc phosphate with a three-dimensional framework can be synthesized by in situ generation of an appropriate template using an unstable DES at high temperatures (150–200 °C).     

Hydrothermal Reaction Mechanism and Pathway for the Formation of K2Ti6O13 Nanowires

Calculations and detailed first principle and thermodynamic analyses have been performed to understand the formation mechanism of K₂Ti₆O₁₃ nanowires (NWs) by a hydrothermal reaction between bulk Na₂Ti₃O₇ crystals and a KOH solution. It is found that direct ion exchange between K⁺ and Na⁺ plus H⁺ interactions with [TiO₆] octahedra in Na₂Ti₃O₇ promote the formation of an intermediate H₂K₂Ti₆O₁₄ phase. The large lattice mismatch between this intermediate phase and the bulk Na₂Ti₃O₇ structure, and the large energy reduction associated with the formation of this intermediate phase, drive the splitting of the bulk crystal into H₂K₂Ti₆O₁₄ NWs. However, these NWs are not stable because of large [TiO₆] octahedra distortion and are subject to a dehydration process, which results in uniform K₂Ti₆O₁₃ NWs with narrowly distributed diameters of around 10 nm.     

新型香料苹果酯-B的合成

以硫酸高铈为催化剂,通过乙酰乙酸乙酯和1,2-丙二醇反应合成了苹果酯-B,研究了各有关因素对产品收率的影响。实验表明,硫酸高铈是合成苹果酯-B的良好催化剂,在酯醇物质的量比为1∶1.25、催化剂用量为0.3g/0.1mol乙酰乙酸乙酯、环己烷10mL、反应时间2h的条件下,苹果酯-B的收率可达91.5%。