超微盘电极线性扫描准稳态可逆波及其导数波理论

提出超微盘电极线性扫描准稳态可逆波理论, 对伏安曲线性质进行了研究,利用铂超微盘电极及K~4Fe(CN)~6-KCl体系进行了验证, 此外, 还对超微盘电极线性扫描可逆波的一次, 二次, 三次微分进行了理论探讨。     

超微盘电极上阶梯扫描伏安法可逆波理论

本文报道超微盘电极上阶梯扫描伏安法可逆波理论,对电流-电位曲线的性质进行了讨论.利用K₄Fe(CN)₆·KCl体系进行了验证,实验结果与理论相符.     

超微盘、微半球电极上准稳态电流公式及其实验验证

经过严格的数学推导及合理的数学近似, 提出了超微盘及微半球电极上准稳态可逆波、准可逆波及不可逆波电流方程式。根据导出的准稳态电流方程, 提出了一个测定动力学参数的新方法。对理论公式也进行了实验验证。     

超微盘电极上同时受扩散,化学反应,电极反应速率控制的伏安统…

运用积分变换法推导了超微盘电极上同时受扩散，电化学反应，化学反应伏安法统一理论，对薄层电解池中超微盘电极伏安方程进行了研究，列出了计算所得的典型伏安曲线。     

线性扫描伏安法研究(Ⅲ)——超微盘电极上同时受扩散和电极反应速率控制的准稳态电流理论

本文提出了超微盘电极上受扩散和电极反应速率控制的线性扫描伏安法准稳态电流理论,对电流、电位曲线的性质进行了探讨,利用铂超微盘电极及Fe(Ⅱ)-1mol/LH₂SO₄体系进行了验证,并测定了标准电极反应速率常数(k_s)及转移系数(α)。用恒电位和线性扫描伏安法得到的实验结果与理论相符。     

超微盘电极上同时受扩散、化学反应、电极反应速率控制的伏安统一理论

运用积分变换法推导了超微盘电极上同时受扩散、电化学反应、化学反应伏安法统一理论．对簿层电解池中超微盘电极伏安方程进行了研究，列出了计算所得的典型伏安曲线．     

超微盘电极上准稳态可逆波导数和半导数伏安法理论

本文提出了超微盘电极上准稳态可逆波导数和半导数伏安法理论,对电流、电位的性质进行了详细的讨论.     

超微盘电极线性扫描伏安法准稳态准可逆波理论

本文提出超微盘电极上线性扫描准稳态准可逆伏安曲线表达式, 并用铂超微盘电极、(NH~4)~2Fe(SO~4)~2-1mol·dm^-^3H~2SO~4体系进行了验证, 理论与实验相符。     

超微半扁球电极上循环扫描可逆波理论及其验证

本文提出了超微半扁球电极上循环伏安扫描可逆波理论,对不同p,g参数时电流、电位的性质进行了详细的讨论,并用汞超微半扁球电极在四氯苯醌-四丁基高氯酸铵-乙腈体系中的实验对理论进行了验证,实验结果与理论相符。     

微环电极上双电位阶跃计时电流和计时库仑法可逆波理论及其验证

推导了微环电极上双电位阶跃计时电流和计时库仑法可逆波理论方程式，并得到了解析表达式。对其电流电量曲线的特性进行了讨论。在亚铁氰化钾－氯化钾体系中，用金微环电极在自制的微机多功能电化学仪器上进行了实验验证，实验结果与理论相符。     

An experimental verification of the electrostatic theory for ion pair chromatography

Summary The purpose of this paper is to present experimental results in order to test the electrostatic theory. The experimental results for a number of different analytes and amphiphilic modifiers are compared with the theory. It is found that the experimental results are in good agreement with the predictions from the electrostatic theory.     

Direct Measurement of Electron Beam Scattering in the Low Vacuum SEM

The beam-gas interactions in the low-vacuum SEM is investigated through experimental and simulation approaches. An original experimental way to characterise the skirting is proposed. We obtained directly image distribution of the primary electron beam and the scattered electrons in the low-vacuum SEM. The experimental results are compared to the electron beam profile obtained with Monte-Carlo simulation.     

加强实验教学过程管理促进实验教学目标达成

实验教学目标的达成依赖于严格的实验过程的科学管理。本文介绍了大连理工大学基础化学实验中心通过《化学实验指导手册》的编制和严格执行,培养学生的实验安全环保意识,加强对实验过程的指导。将实验各环节纳入考核范畴,目的在于着力培养学生良好的实验习惯,规范实验报告撰写和提高学生的创新思维能力,从而有效地监控和保证了实验教学质量。     

新型PVT性质测试系统的研制

研制了一套新型压力-温度-体积（PVT）性质测试系统．该系统由自行开发的测控软件实时测控,温度测量精度可达±10mK,压力测量系统最大不确定度为±1．2KPa．利用新的测试系统对294～351K温度区间的Hydrofluorocarbons（HFC）-245fa饱和蒸气压进行了研究．实验结果表明,HFC-245fa的测量值与公认文献值的平均偏差小于0．03％,最大偏差小于0．484％,结果与文献值吻合较好．     

The ab initio gradient revolution in structural chemistry: The importance of local molecular geometries and the efficacy of joint quantum mechanical and experimental procedures

The use of ab initio gradient calculations to determine structural information is reviewed. The significance of local geometries is discussed. Many calculated structural trends in local geometries are often unobservable by direct quantitative experimental techniques, presenting a challenge to develop more powerful experimental methods. The applications of calculated structural data in interpreting experimental results in microwave spectroscopy and electron diffraction are discussed.     

Study of structural and dynamic properties of liquid phenyltrimethoxysilane

Herein, we present a combined experimental and computational study of liquid phenyltrimethoxysilane. A femtosecond time-resolved optical Kerr effect experiment has been performed to study the rotational diffusion of the molecule. A new all-atoms molecular model of the compound, based on the OPLS force field, has been developed to reproduce the rotational diffusion time constant and other physical and dynamic properties available in the literature. The density obtained from the simulations is 1074 ± 4 kg m(-3), which is within 1% of the experimental value of 1062 kg m(-3). The viscosity from the simulations is 1.6 ± 0.1 mPa s while the experimental value is 2.1 mPa s. The average bulk dipole moment of 1.8 ± 0.5 Debye obtained from the simulation matches the experimental value of 1.77 Debye. The average relative dielectric constant from the simulations is 3.86 ± 0.04, which is within 13% of the experimental value (4.4). The rotational diffusion time of the dipole moment obtained from the simulations is 20.39 ± 0.06 ps, which is in excellent agreement with the experimental value of 20 ± 1 ps obtained from our measurements. The new model has also been used to calculate structural and dynamic properties of the molecule not yet determined experimentally.     

The integration of structure determination by computation,electron diffraction and microwave spectroscopy

The history of the interaction between experimental structure determinations by microwave spectroscopy and by gas phase electron diffraction is briefly reviewed in terms of three eras: (1) competition and antagonism, (2) comparison and correction, and (3) integration of analysis. A similar progression is noted for the relation between experimental and theoretical methods for studying molecular structure, with the present time straddling ages (2) and (3). Examples are given from a variety of studies involving various degrees of methodological interaction. The true integration of experimental and computational structural studies is still in its infancy with the primary illustrations involving the evaluation of theoretical structural offset values from experimental evidence, the transfer of theoretically determined parameters into the fitting of experimental data, and the current development of methods for utilizing vibrational information obtained from the combined analysis of computed theoretical and experimental infrared data in the further analysis of experimental diffraction and microwave information.     

Composite multi-parameter ranking of real and virtual compounds for design of MC4R agonists: Renaissance of the Free-Wilson methodology

Drug design is a multi-parameter task present in the analysis of experimental data for synthesized compounds and in the prediction of new compounds with desired properties. This article describes the implementation of a binned scoring and composite ranking scheme for 11 experimental parameters that were identified as key drivers in the MC4R project. The composite ranking scheme was implemented in an AstraZeneca tool for analysis of project data, thereby providing an immediate re-ranking as new experimental data was added. The automated ranking also highlighted compounds overlooked by the project team. The successful implementation of a composite ranking on experimental data led to the development of an equivalent virtual score, which was based on Free-Wilson models of the parameters from the experimental ranking. The individual Free-Wilson models showed good to high predictive power with a correlation coefficient between 0.45 and 0.97 based on the external test set. The virtual ranking adds value to the selection of compounds for synthesis but error propagation must be controlled. The experimental ranking approach adds significant value, is parameter independent and can be tuned and applied to any drug discovery project.     

浅谈仪器分析实验教学的实践和体会

为帮助学生深刻领会仪器分析理论基础知识,高效掌握有关实验内容,培养学生动手能力、观察能力和团队协作精神,增强实验教学效果,我们以紫外-可见分光光度法及荧光分光光度法实验教学为例,进行了一段时间的摸索。通过调整教学内容、强化理论知识与实验联系、归纳仪器操作步骤、注重细节培养等措施,提高了仪器分析实验教学质量,取得了较好的效果。学生完成基础实验后,能自由运用所学知识,独立设计实验方案,获得所需实验结果。     

Optimization separation of five phosphoamidothioate enantiomers using a series of silica and chiral column by high-performance liquid chromatography

A computer-assisted method is described for optimization of multi-component,mobile phase selection for separation of five phosphoamidothioate enantiomers with a series of silica and chiral columns in normal phase HPLC.The method is based on the triangular solvent selection concept using a statistical scanning method.The optimization of the separation over the experimental region is based on a special polynomial estimation from seven experimental runs,and resolution (Rs) is used as the selection criterion.Excellent agreement was obtained between predicted and experimental data.