Looking at Fokker-Planck dynamics with a noisy instrument

We consider the class of experiments which can be characterized by a Fokker-PIanck dynamics corresponding to the overdamped motion of a state point in a suitable stochastic potential. We assume that the general form of the potential is known (or can be guessed with reasonable accuracy), but that its parameters are to be determined experimentally by measurements made with a noisy instrument. This possible method for determining the potential parameters, which exploits the system's own internal stochastic motion in order to explore rapidly its available parameter space, is substantially more efficient than traditional methods involving time averages of single point measurements, and yet does not appear to have been previously considered. The method could be important when, for example, the experiment must be completed in a limited time owing either to the expense of the experimental materials or to the temporary stationarity of the preparation, situations which are commonly encountered in experimental biochemistry and biology.     

Microstructure array on Si and SiOx generated by micro-contact printing, wet chemical etching and reactive ion etching

A method, combining micro-contact printing (μCP), wet chemical etching and reactive ion etching (RIE), is reported to fabricate microstructures on Si and SiOx. Positive and negative structures were generated based on different stamps used for μCP. The reproducibility of the obtained microstructures shows the methodology reported herein could be useful in Micro-Electro-Mechanical Systems (MEMS), optical and biological sensing applications.     

Preparation and characterization of ZnO nanorods from NaOH solutions with assisted electrical field

ZnO naorods on ZnO-coated seed substrates were fabricated by solution chemical method from Zn(NO₃)₂/NaOH under assisted electrical field. The working mechanism of electrical field was analyzed and the factors affecting the rod growth such as potential, precursor concentration and growth temperature were elucidated. The structural and optical properties are characterized by SEM, TEM, XRD, HRTEM and UV-vis. The results indicated that the nanorods have wurtzite structure without electrical field and are primarily of zincite structure under electrical field; when the electrical field is 1.1-1.3 V, not only the elevation of ion diffusion and adsorption lower the crystallite/solution interfacial energy and then the crystal nucleation barrier by increasing charge intensity, but also the production of H⁺ through oxidation of OH⁻ increases properly the degree of solution supersaturation near the substrate, and thus lowers the activation energy. Both the two processes do favor to rod growth. With increasing precursor concentration in this system, the average diameter and length of ZnO nanorods increase, leading to decreasing of optical transmittance. The maximum rod growth rate at given concentration of Zn²⁺ occurs at a specific temperature.     

c轴定向氮化铝薄膜的制备

利用电子回旋共振 (ECR)微波增强化学气相沉积法 (PECVD)并使用氮气 (N2 ) ,氩气 (Ar)和AlCl3蒸气作为气源在直径为 6 .35cm的 (10 0 )单晶硅片表面制备了c轴定向氮化铝 (AlN)薄膜 ,并使用X射线衍射仪及其X射线特征能谱和扫描电镜 (SEM)分析了薄膜特征 ,研究了微波功率、基板温度和N2 流量对薄膜c轴定向的影响 ,得到了c轴偏差角小于 5°的高质量大面积AlN薄膜。     

Geometry and electronic structure of a heterometallic cluster Mo<Subscript>2</Subscript>Mg<Subscript>2</Subscript> in different oxidation states of Mo: a DFT study

Reduction of tetranuclear heterometallic complex Mo₂Mg₂ was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex [Mo^VIO₂Mg(MeOH)₂(OMe)₄]₂ and a partially reduced Mo^V complex are in good agreement with experimental data. The reduced Mo^III complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008.     

卤代对苝醌类光敏剂光敏活性影响的量子化学研究

以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 .     

医疗和危险废物高温洁净热处理及环境力学

结合2003年中国的突发危害公众健康的事件，分析了医疗、化学战剂及危险废物的分类、特性，比较了各种高温热处理技术的基本要求，方法分类和设备特点，包括：各类焚烧炉、热解炉和等离子体裂解装置．还对前处理工艺要求，尾气处理工艺等进行了分析讨论，讨论了防止二次污染的技术手段，特别介绍了二噁英等高危险性产物的特性．还介绍了发达国家的医疗废物和危险废物的管理、处置和二次污染防治等情况．     

Assignment of chemical shifts in benzohydroxamic acid and structure of its silylated derivatives by 15N enrichment

¹⁵N isotopic enrichment was necessary for the unequivocal assignment of the ¹H NMR lines to the protons in the NH–OH fragment of benzohydroxamic acid, BHXA, C₆H₅CONHOH, in dry dimethyl sulfoxide solutions. The assignment [δ(NH) = 11.21, δ(OH) = 9.01, ¹J(¹⁵N,¹H) = 102.2 Hz, ²J(¹⁵N,¹H) <1.5 Hz], which is opposite to that used by other authors, confirms the assignment extended to BHXA by Brown and co‐workers from the spectra of acetohydroxamic acid. The enrichment allowed also assignment of the ²⁹Si lines in the spectra of disilylated benzohydroxamic acid, (Z)‐tert‐butyldimethylsilyl N‐tert‐butyldimethylsilyloxybenzoimidate (2) and (Z)‐tert‐butyldiphenylsilyl N‐tert‐butyldiphenylsilyloxybenzoimidate (3), and confirmed structure of the monosilylated products, N‐tert‐butyldiphenylsilyloxybenzamide (4) and N‐tert‐butyldiphenylsilyloxy benzoimidic acid (5). Copyright © 2003 John Wiley & Sons, Ltd.     

A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.