Application of shell model in molecular dynamics simulation to MgO

The P－V－T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P－V－T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.     

毛细管气相色谱法测定速冻食品中的山梨酸和苯甲酸

建立了速冻食品中山梨酸和苯甲酸的毛细管气相色谱检测方法。样品用石油醚-乙醚高速匀浆的方法提取后,通过改变酸度而改变其在有机相和水相中分配比的方法,去除脂肪等杂质的干扰,用FFAP毛细管色谱柱FID检测器进行检测。该方法测定结果的相对标准偏差为1.4%~6.6%,回收率为90.5%~96.9%,检出限为1mg/kg。     

Influence of compression-bending coupling on the stability behavior of anisotropic laminated panels

IntroductionLaminatedplatesandpanelsmadeofadvancedfiber-reinforcedcompositematerialsareincreasinglyusedinstructuralapplicationsbecauseoftheirhighspecificstrengthandspecificstiffness.However,theanalysisoftheselaminatedsimctUresismoredifficultthanthatofthetraditionalisotropicandorthotropicplatesandpanelssinceelasticcouplingsareintroducedintOthemechanicalbehavior.ThiscomplexityincreasesfurtherifunsymmetricIndnatedplatesandpanelsareemployed,sinceamorecomplicatedtheorywithbending-stretchingcouplin…     

新型有机热释电晶体——酒石酸铵系列晶体研究

本文从晶体结构对称性的观点出发,寻找新型有机热释电晶体材料,选取了具有P21空间群结构的酒石酸铵系列晶体作为研究对象,用水溶液缓慢降温法生长了酒石酸铵及其掺质酒石酸铵晶体,掺质分别为尿素、溴化铵和甘氨酸,研究了晶体生长形态并作了比较.测定了酒石酸铵系列晶体的红外光谱、晶胞参数和主要热释电性能.发现酒石酸铵系列晶体的热释电性能,其品质因子具有与TGS晶体相同的数量级.     

掺质TGS系列晶体生长与性能研究

采用水溶液缓慢降温法生长了掺质为乳酸、异丙醇胺、L-丝氨酸、1,2-丙二胺、1,3-丙二胺TGS系列晶体,研究了晶体生长形态,测定了晶胞参数、红外光谱和热释电性能.实验结果表明,所有掺质均已进入晶体,晶体生长形态和热释电性能随着掺质种类不同而发生不同的变化.掺L-丝氨酸TGS晶体的品质因子大于纯TGS晶体.     

补锌剂与小儿厌食症的临床研究

从锌是保证小儿生长发育的必需微量元素,与机体生长、发育有密切关系着手,经临床和实验室研究,应用中西药和营养滋补品组方,经科学加工制成适合儿童口味的补锌剂,对148例发锌在100×10－6以下、食量每餐50g以下儿童进行治疗。服用本剂后食量、身高、体重、发锌、血红蛋白均有显著增加,血清免疫球蛋白水平提高,显效137例,有效9例,总有效率达98.60o％。本制剂具有作用快、疗效高、安全等特点,可作小儿厌食症的首选药物。     

用四极矩展开方法计算H2-H2的相互作用对势

利用四极矩展开方法将H2-H2的相互作用对势对几种特殊构型进行展开,用从头算分子结构程序计算这些构型下的相互作用势,由此近似得出H2-H2的相互作用对势,并对不同的展开方法进行了比较研究.     

Multi-Electron Processes in 4.15-11.08 keV/u^13C^6＋ on Argon Collisions

The relative partial cross sections for ^13C^6＋ -Ar collisions at 4.15-11.08 ke V/u incident energy are measured. The cross-section ratios σ^2E/σ^SC, σ^3E/σ^SC, σ^4E/σ^SC and σ^SE/σ^SC are approximately the constants of 0.514-0.05, 0.204-0.03, 0.064-0.03 and 0.024-0.01 in this region. The significance of the multi-electron process in highly charged ions （HCIs） with argon collisions is demonstrated （σ^ME/σ^SC as high as 0.794-0.06）. In multi-electron processes, it is shown that transfer ionization is dominant while pure electron capture is weak and negligible. For all reaction channels, the cross-sections are independent of the incident energy in the present energy region, which is in agreement with the static characteristic of classic models, i.e. the molecular Coulomb over-the-barrier model （MCBM）, the extended classical over-the-barrier model （ECBM） and the semiempirical scaling laws （SL）. The result is compared with these classical models and with our previous work of ^13C^6＋ -Ne collisions [Chin. Phys. Lett. 23 （2006） 95].     

12H-13-氧(硫)-苯并环庚并[1,2-b]

2-苯氧(硫)甲基-3-喹啉酸(1a-e)可以在Eaton's reagent (P2O5-MeSO3H) 的作用下进行分子内的闭环反应得到12H-13-氧(硫)-苯并环庚并[1,2-b]喹啉-5-酮类衍生物(2a-e).该环化工艺比传统的环化工艺所要求的反应条件更加温和,具有反应温度低和产品易分离等特点.     

基于纳米前驱粉制备Sm-Ba-Cu-O单畴超导块材及其超导性能

本文探索了采用纳米级前驱粉制备Sm-Ba-Cu-O超导单畴块材的制备技术,并研究了相应超导块材的超导性能.研究发现,采用纳米前驱粉制备的单畴块材中不易形成大尺度(1～10微米)Sm2BaCuO5(Sm211)颗粒,有利于降低磁通钉扎中心的尺寸.然而,纳米粉体较强的化学活性增强了Sm在Ba位置上的自掺杂效应,使得较小量的Sm211就可能导致超导电性被显著抑制,从而降低超导块材的超导性能.