Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

固体酸SO4(2-)/Nb2O5催化合成尼龙酸二异丁酯

研究了SO4^2-／Nb2O5作为催化剂催化合成尼龙酸二异丁酯的反应。通过正交试验确定了最佳反应条件：酸醇物质的量比为1：2．5，催化剂为反应物总量的0.35％，反应回流2．0h，在此条件下酯化率可达97．8％。     

低压合成甲醇用B119型高温变换催化剂

本文介绍了B119型高温变换催化剂的功能，并与国产某型及进口G-3型催化剂进行了实验室性能对比，其化学组成、结构及活性都与进口G-3型催化剂十分相似。该催化剂已在齐鲁石化公司第二化肥厂使用20余月，运行时的各项指标与进口G-3型催化剂相当。     

A study on carbon coating to silicon and electrochemical characteristics of Si-C/Li cells

The aim of this paper is to study the electrochemical behavior of Si-C material synthesized by heating a mixture of silicon and polyvinylidene fluoride (PVDF) in the ratios of 5, 20, and 50 wt%. The particle size of the synthesized material was found to be increased with increase in the PVDF ratio. The coexistence of silicon with carbon was confirmed from the XRD analysis. A field emission scanning electron microscope (FESEM) study performed with the material proved the improvement in coating efficiency with increase in the PVDF ratio. Coin cells of the type 2025 were made by using the synthesized material, and the electrochemical properties were studied. An electrode was prepared by using the developed Si-C material. Si-C|Li cells were made with this electrode. A charge|discharge test was performed for 20 cycles at 0.1 C hour rate. Initial charge and discharge capacities of Si-C material derived from 20 wt% of PVDF was found to be 1,830 and 526 mAh|g, respectively. Initial charge/discharge characteristics of the electrode were analyzed. The level of reversible specific capacity was about 216mAh/g at Si-C material derived from 20 wt% of PVDF, initial intercalation efficiency (IIE), intercalation efficiency at initial charge/discharge, was 68%. Surface irreversible specific capacity was 31 mAh/g, and average specific resistance was 2.6 ohm * g.     

在役加氢反应器材料损伤分析

基于随加氢反应器运行 5a的试验试块 ,研究了加氢反应器运行 5a后筒体材料 2 .2 5Cr 1Mo钢的损伤。进行了化学成分分析、拉伸和冲击试验、脱氢和脱脆试验以及断口形貌分析。结果表明 :反应器运行 5a后筒体母材及其焊缝金属的拉伸性能未发生明显变化 ,而冲击韧性明显降低 ,且焊缝金属损伤程度较母材严重。经分析 ,材料的损伤主要是加氢反应器长期使用过程中高温回火所致     

振动剪切作用下聚合物熔体的非仿射网络结构模型 Ⅱ．非仿射网络结构模型

假设聚合物熔体的缠结网络形变是非仿射的，运用瞬态网络结构原理，采用在本课题第一部分^[1]中所建立的动态速率方程，并对上随体Maxwell本构方程加以修正来建立一个非仿射网络结构模型，利用这一模型来研究振动剪切作用下LDPE熔体的流变行为，研究表明，随着应变振幅和频率的增加，LDPE熔体的剪切应力也增加，同时指出了非仿射网络结构模型的精确变比仿射结构模型有较大提高，这表明在振动力场作用下，网络形变发生了非仿射形变，因此在建立振动力场作用下聚烯烃熔体本构方程时，不能假设其网络是仿射形变的。     

聚氨酯预聚体——可聚合乳化剂用于MMA乳液聚合动力学及聚合稳定性研究

将合成的聚氨酯预聚体可聚合乳化剂（APUA）用于甲基丙烯酸甲酯（MMA）乳液聚合体系中，研究了不同引发剂体系和乳化剂对聚合体系的聚合稳定性和动力学影响，并与SDS乳化剂进行了对照。结果显示，用油溶性引发剂（AIBN）和水溶性引发剂（K2S2O8）都能引发该体系的聚合反应，而且聚合速率和转化率都相当高。用AIBN作引发剂时，APUA和SDS两种乳化所对应的动力学曲线不同，但APUA比SDS的聚合速率大得多，其分别类似于微乳液聚合（miniemulsion)和微悬浮聚合（microsuspention)，且聚合过程中会产生一定的凝胶。当乳化剂APUA用量适合时，凝胶量极少，聚合体系是稳定的；而当用K2S2O8作引发剂时，两乳化剂对应动力学曲线相似，聚合过程不产生凝胶。但当引发剂用量较大并以APUA作乳化剂时，在聚合过程中会出现全部粒子突然粗化现象，而以SDS作乳化剂没有出现这一现象。     

Ways of strengthening biodegradable soy‐dreg plastics

Biodegradable plastics (GSD) based on soy dreg (SD) were prepared by compression‐molding, with glycerol as the plasticizer and glutaraldehyde (GA) as the cross‐linker. The structure and properties of the GSD sheets were investigated by Fourier‐transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), scanning electron microscope (SEM), and tensile test methods. The results indicate that when GA content was 6.8%, the tensile strength (σ_b) of the sheet reached the maximum value of 14.5 MPa. Moreover, the strength and water resistance of the sheets coated with castor‐oil‐based polyurethane/nitrochitosan interpenetrating network (IPN) coating were significantly enhanced to 24.6 MPa in the dry state and 9.8 MPa in the wet state. Simultaneously, the test of biodegradability of the GSD sheet in a mineral salts medium containing microorganisms and agar proved that GSD could be fully biodegradable. This work has provided a novel way to utilize low‐cost SD to prepare biodegradable plastics. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 88: 422–427, 2003     

垂直管中油,气,水三相流总流量测量模型研究

基于集流型涡轮流量计与放射性低能源密度—持水率计在大庆生产测井研究所油、气、水三相流动环路中的实验响应结果，首先考察了用于气液两相流中涡轮流量计的Ａｙａ物理模型，进而提出了经过校正后用于确定油、气、水三相流总流量的测量模型，用此模型预测三相流总流量与流动环标定数据对比后其误差小于５％，满足了石油工业应用要求     

α—溴代异丁酸叔丁酯合成的研究

研究了α－溴代异丁酸叔丁酯的合成方法以及几种溶剂和有机碱对反应的影响。结果表明，在三种酰卤中，羧酸酰氯的酯化收率最高；有机碱采用三乙胺，以苯作溶剂效果最佳。