摘要：
就目前对化学品毒性的认识还十分肤浅和不足的现状,本研究巧妙地利用Visual Fox Pro程序设计和创建化学品毒性预警系统,能有效地组织和建立适合个人接触的化学品毒性信息,可实现随时随地方便查询、预警,提醒用户使用化学品时多加注意毒性、正确操作等,可有效地减少用户因认识不足或操作不当造成的中毒。本系统的开发属于化学化工与计算机高新技术的融合,为毒品预警设计与开发提供新思路和尝试,具备积极的促进意义。
期刊：
IOP Conference Series: Materials Science and Engineering,2018年322:1-6 ISSN：1757-8981
通讯作者：
Long, Wei
作者机构：
[Long, Wei; Liu, Huijun; Yan, Xueming] Univ South China, Coll Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.;[Long, Wei] Univ South China, Period Agcy, Hengyang 421001, Hunan, Peoples R China.;[Fu, Li] Hanzhou Dianzi Univ, Coll Mat & Environm Engn, Hangzhou 310018, Peoples R China.
通讯机构：
[Long, Wei] U;Univ South China, Coll Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.;Univ South China, Period Agcy, Hengyang 421001, Hunan, Peoples R China.
会议名称：
2017 International Symposium on Application of Materials Science and Energy Materials (SAMSE 2017) (2017材料科学应用与能源材料国际研讨会)
会议时间：
2017-12-28
会议地点：
上海
会议主办单位：
[Long, Wei;Liu, Huijun;Yan, Xueming] Univ South China, Coll Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.^[Long, Wei] Univ South China, Period Agcy, Hengyang 421001, Hunan, Peoples R China.^[Fu, Li] Hanzhou Dianzi Univ, Coll Mat & Environm Engn, Hangzhou 310018, Peoples R China.
会议论文集名称：
2017 International Symposium on Application of Materials Science and Energy Materials (SAMSE 2017) (2017材料科学应用与能源材料国际研讨会)论文集
摘要：
A new nano magnetic material Fe3O4@g-C3N4 was prepared by deposition reduction method, which performed good adsorption performance to uranium ion. Characterization results showed that the g-C3N4 particles were wrapped around the nano magnetic Fe3O4 particles, and the textural properties of this material was improved, so the adsorption performance to uranium ion was good. Adsorption experiments of this material demonstrated that the optimum pH value was 10, the optimum mass of adsorbent was 6.5 mg and the optimum adsorption time was 150 min in the initial concentration of 140 mg/L uranium ion solution system, and the maximum adsorption capacity was up to 352.1 mg/g and the maximum adsorption rate was more than 90%.
摘要：
In order to clarify the relation between the pharmacological activity and molecular struc-ture, some quantitative calculations are carried out on the basis of 6-311 ＋ G 料 for the benzocaine drug molecules and isomers by density functional theory and conceptual density functional method in quantum chemistry. The results show that the three isomers have a planar structure, the amino and benzene rings are the important molecular active sites. The positions of the amino and the ester groups in the molecule exist special steric hindrance, and the activity of the 1 , 4 -ABZ molecule is the strongest. So the molecular activity order i s ： 1,4 -ABZ 〉 1 ,3-ABZ 〉 1 ,2-A BZ, and the amino group is the key position for the activity of the drug. This research is an important example of ration-al interpretation of molecular structure to determine pharmacological activity.
摘要：
利用沉积还原法制备了-种新型磁性功能纳米吸附材料F e 3O4＠g G C 3N4 并应用于铀的吸附性实验中, 获得了较好的吸附性能评价.表征方法表明, 材料g G C 3N4 包裹在磁性F e 3O4 纳米粒子的外部, 其吸附材料物理组织结构得到提升, 吸附铀的性能较好.吸附实验表明, 在质量浓度为1 4 0m g / L的铀标准溶液中, 最佳的p H值为1 0, 最佳的吸附剂投入量为6. 5m g, 最佳吸附时间为1 5 0m i n, 最大吸附量可达3 5 2. 1m g / g, 最佳吸附率可达到9 0%以上.
期刊：
Bulgarian Chemical Communications,2016年48(2):194-202 ISSN：0861-9808
通讯作者：
Long, W.
作者机构：
[Long, W.; Ma, J. X.; Wang, Y. B.; Li, Y. K.] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
通讯机构：
[Long, W.] U;Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China.
关键词：
Pharmacological Activity;Inulin;DFT and DRFT;FuKui Function
摘要：
The molecular parameters of glucose, pyran-fructose, furfuran-fructose and inulin molecules were investigated by the density functional theory B3LYP method on the 6-311+g(d, p) basis set level. The calculated results indicate that the molecular stability order is: furfuran-fructose>pyran-fructose>glucose>inulin. Using the concept DFT method we found that inulin has the maximum chemical potential, the minimum chemical hardness and the maximum electrophilic index. The Fukui function scanning shows that the C-2 atom of the inulin molecule has strong electron-losing ability, so it is the active site of the inulin molecule. The E-BDE calculations show that O-2-H is the easiest position which could be broken off because the bond energy is only 94.65 kcal.mol(-1), which is far less than the adiabatic ionization potential value. A reasonable theoretical model was established for the pharmacological activity of inulin.
摘要：
Fusarium sp. #ZZF51 was chemically treated by cetyltrimethyl ammonium bromide to explore its potential for the removal of uranium(VI). The experimental results showed that the biosorption capacity and the removal efficiency for the modified mycelium under optimal conditions were 400.10 mg g−1 and 96.02 %, respectively, which were more than those of the native biomass (21.42 mg g−1 and 61.89 %). Lagergren’s pseudo-second-order kinetic model and Langumir isotherm model showed the better agreement with the experimental data. SEM experiment indicated the mycelium could provide ready access and rich surface area for uranium binding, and FTIR analysis revealed that hydroxyl, carbonyl, especially for nitrogen groups played important roles in biosorption.
作者：
Jin, R. Y.*;Sun, X. H.;Liu, Y. F.;Long, W.;Chen, B.;...
期刊：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2016年152:226-232 ISSN：1386-1425
通讯作者：
Jin, R. Y.
作者机构：
[Sun, X. H.; Jin, R. Y.; Ma, H. X.] NW Univ Xian, Sch Chem Engn, Xian 710069, Peoples R China.;[Shen, S. Q.; Sun, X. H.] NW Univ Xian, Chem Res Inst, Xian 710069, Peoples R China.;[Liu, Y. F.; Chen, B.] NW Univ Xian, Coll Chem & Mat Sci, Xian 710069, Peoples R China.;[Long, W.] Univ South China, Sch Chem & Chem Engn, Heng Yang 421001, Peoples R China.
通讯机构：
[Jin, R. Y.] N;NW Univ Xian, Sch Chem Engn, Xian 710069, Peoples R China.
关键词：
Synthesis;Isoxazole;Crystal structure;DFT
摘要：
Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, H-1 NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii. (C) 2015 Elsevier B.V. All rights reserved.
