Dynamical Transition of Myoglobin and Cu／Zn Superoxide Dismutase Revealed by Molecular Dynamics Simulation

We have carried out parallel moecular dynamics simulations of solvated and non-solvated myoglobin and solvated Cu/Zn superoxide dismutase at different temperatures.By analysis of several methods,the simulati8ons reproduce the quasielastic neutron scattering experimental reults.Below 200K these two proteins behave as harmonic solids with essentially only vibrational motion,while above this temperature,there is a striking dynamic transition into anharmonic motion.Moreover,the simulations further show that water molecules play an important role for this dynamical transition.There is no such sharp dynamical transition in non-solvated proteins and the higher the solvate density is ,the steeper at transition point the curve of mean square displacement versus temperature will be.The simulations also display that the dynamical transition is a general propoerty for globular protein and this transition temperature is a demarcation of enzyme activity.     

钙钛矿型层状化合物K2Sm2Ti3O10的合成及XRD表征

在K2CO3-镧系元素氧化物(Sm2O3)-TiO2三元体系中,用固相反应法合成了K2Sm2Ti3O10,利用X射线粉晶衍射仪对K2Sm2Ti3O10进行扫描测定,获得X射线衍射数据,并进行指标化.XRD分析结果表明,K2Sm2Ti3O10为四方晶系,空间群(S.G.)I4/mmm,晶胞参数:a=0.384 28 nm;c=2.971 8 nm;V=0.438 85 nm3;D0=5.165 6 g·mL-1;晶胞分子数Z=2.     

杯芳烃电化学识别受体研究进展

综述了近年来氧化还原活性杯芳受体的设计、合成及在超分子电化学识别与传感等方面的研究进展.     

国企高管人力资本优势度评析方法及应用

鉴于资历、职称、学历等刻度人力资本的“名本”倾向,按照科学人才观,构建包括七类质性要素的国企高管人力资本指标体系;为了识别国企高管的综合优质能力水平及其优劣势,提出人力资本优势度群评析方法,能够定量识别单项指标优劣度及多项指标综合水平。应用本方法对国企高管开展实证研究:国企高管综合优质能力较好,单项优势度强弱比较结果为:心理品德观念与理念能力政治知识。最后,从完善选拔任用机制、差异化管理、培育成长环境、适度把握政治性等提出对策建议。     

气相色谱-负离子化学源-质谱法分析茶叶中5种多溴联苯醚

将气相色谱-负离子化学源-质谱法(GC-NCI-MS)应用于快速分析茶叶中5种多溴联苯醚残留量.茶叶样品以正己烷作为提取剂,采用超声辅助提取法,提取液经中性氧化铝和Florisil硅藻土层析柱净化和正己烷洗脱后,以PCB-103为内标物和GC-NCI-MS的选择离子监测方式(SIM)进行定性与定量分析.5种多溴联苯醚的平均加标回收率为70.9%～81.7%,相对标准偏差为6.9%～11.0%,方法检出限小于0.12 μg/kg,线性范围为0.1～500 μg/kg,相关系数都大于0.9990.所分析的8种茶叶样品中6种含有微量的PBDE-47,1种茶叶样品含有微量的PBDE-99.     

气相色谱-负离子化学源质谱法分析牛奶饮品和奶粉中19种有机磷农药残留

将气相色谱-负离子化学源质谱法(GC-NCIMS)应用于牛奶饮品和奶粉中19种有机磷农药残留的同时分析。牛奶饮品和奶粉经乙腈提取剂超声提取、Florisil硅藻土和中性氧化铝双净化剂同时净化及正己烷-乙酸乙酯(体积比1∶1)混合洗脱剂洗脱后,以三苯基磷酸酯为内标物,采用GC-NCI MS的选择离子监测方式(SIM)定性与定量分析。当牛奶饮品和奶粉的加标浓度水平为20、100、500μg/kg时,平均加标回收率为64.5%~129%,相对标准偏差为2%~20%;除喹硫磷的方法检出限(MDL)为2.4μg/kg外,其余18种有机磷农药的MDL均小于1.0μg/kg;线性范围为10~500μg/kg,相关系数均大于0.9988,此分析方法成功地应用于牛奶饮品和奶粉中多种痕量有机磷农药残留的分析。     

MgF2表面结构稳定性及电子特性的密度泛函理论研究

用密度泛函理论(DFT)研究了MgF₂(010)、MgF₂(001)、MgF₂(011)及MgF₂(110)四种表面10种构型的稳定性和电子特性. 结果表明: 四种表面的邻近表面几层原子均出现了明显的驰豫现象, 终止于单层F原子的表面相对稳定; 进一步对比分析四种表面(终止于单层F原子的稳定构型)的表面能发现, 稳定性依次减弱排列为MgF₂(110)、MgF₂(011)、MgF₂(010)、MgF₂(001); 最稳定的MgF₂(110)表面的态密度显示在费米能级以下较多的成键电子处于低能级区, 同时由于表面的影响, 导致表面F原子电荷聚集显负电性, 促使表面活性增加.     

Optical properties and CO_2 laser SHG with HgGa_2S_4

Optical properties and nonlinearity on phase-matching (PM) of two (yellow and orange) phase crystals were investigated in details. Damage threshold was determined in comparison with middle infrared (IR) crystal at identical experimental conditions. Second harmonic generation (SHG) of 30 ns TEA CO2 laser pulses was realized with 5% efficiency in energy and 6.9% in peak power.     

陶瓷贴花及纺织印花的主要成膜物质中聚甲基丙烯酸酯类的组成分析

所分析的样品是从陶瓷贴花及纺织印花的主要成膜物质经溶剂分离后得到的主要成分,用红外光谱分析,确定酯类的组成,用化学降解方法和居里点裂解色谱法验证,其结果为甲基丙烯酸丁酯与甲基丙烯酸甲酯的共聚物,其中甲基丙烯酸丁酯与甲基丙烯酸甲酯的比例为72.4:27.6。该方法具有在剖析实践中应用的价值。     

超细层状材料A2La2Ti3O10(A=Na,K) 的低温合成及表征

Ultrafine A₂La₂Ti₃O₁₀ (A=K, Na) powders with laminar structure were successfully synthesized by citric acid sol-gel method using ANO₃(A=K, Na)、La(NO₃)₃、Ti(OBu)₄ and citric acid as starting precursors. The crystalline phase of A₂La₂Ti₃O₁₀ can be obtained by thermal decomposition of citrate complex precursors at a relatively low temperature of 800 ℃ (600 ℃ for A=Na), about 300 ℃(500 ℃ for A=Na) lower than that of conventional solid state reaction process. The properties of the citrate precursors and the calcined powders were characterized by Infrared spectroscopy (IR), X-ray diffraction (XRD), transmission electron microscopy (TEM), thermal-gravimetric-differential thermal analysis (TG-DTA), inductively coupled plasma (ICP) and Brunauer-Emmett-Teller (BET) techniques. Results show that the average size of A₂La₂Ti₃O₁₀ powders obtained by citric acid sol-gel route was reduced to 200 nm×250 nm and the specific surface area was up to 19 m²·g^-1. At the same time, the product was with more regular morphological characteristics. The synthesis process and the formation of A₂La₂Ti₃O₁₀ were also discussed. The obtained A₂La₂Ti₃O₁₀ was found to be transformed from A₂La₂Ti₃O_9.5 during the formation process.