微型化学实验在我国的推广应用述评

微型化学实验在我国的推广应用述评周宁怀（杭州师范学院化学系，杭州３１００１２）自１９８９年“微型化学实验的研究”列入高校化学教育研究中心的科研规划以来，在国家教委、各级领导与有关学校的关心与支持下，由华东师大和杭州师院牵头的课题协作组带动各校教师共同...     

微型化学实验在基础化学实验教学中的研究

微型化实验由于较好的教学效果和显著的经济与社会效益,成为当前化学实验教学改革的方向之一。基于此,从实验仪器装置、实验条件、实验方法、实验内容、创新性、与探究教学的整合这五个方面对微型化学实验在基础化学实验教学中的研究进行了总结,从而为微型化学实验应用于基础化学实验教学提供参考。     

The preparation and fluorescence properties of europium nanoparticles

A new structured metallic nanomaterial of europium nanoparticle was prepared using tannic acid as the reductive agent,and nanoeuropium protein conjugates were synthesized by the method of lipoic acid modification on the surface of nanoparticle,which opens a new field of application of lanthanides in nanotechniques.Their properties were also characterized by UV-vis absorption spectroscopy,transmission electron microscopy (TEM),and fluorescence spectroscopy.The europium nanoparticle and its protein conjugates solution were stable and water-soluble.The fluorescence intensity of the composite europium nanoparticles was significantly increased in the presence of trace protein,and was linear proportional to the concentration of proteins under optimum conditions.According to this,a fluorimetric method for the determination of protein was developed in this paper.     

“中学化学实验研究”课程绿色化设计的思考

当前我国高等师范院校化学专业的"中学化学实验研究"课程应从化学实验的绿色化设计、规范微型化学实验和实施化学实验绿色化技术3个方面进行深入开发和推广,以利于《普通高中化学课程标准(实验)》的贯彻和实施。     

The Possibility of Wax Formation in Gas Fields： a Case Study

Natural gas production from a gas reservoir(Reservoir A)located in the south of Iran,presents solids deposition during processing because the condensate contains suspended and dissolved solids.Solids deposition occurs not only in the transportation lines from the wells to the separators but also in the various operating units of gas streams and condensate stream.In this study,the multisolid-phase model has been used to predict the wax precipitation from gas and gas condensate fluids.The properties of gas and liquid phases are described using the Soave-Redlich-Kwong(SRK)equation of state.The model is then used to predict the possibility of the wax formation in Reservoir A gas facilities,located at the south of Iran.Solid deposition which occurred in the various streams of that facility confirmed the calculated results.Finally,the wax appearance temperature(WAT),the weight percent of wax formation and the effects of pressure and temperature on the wax formation were also predicted.     

中学微型化学实验发展的若干思考

微型化学实验在中学化学新课程中的发展和优势体现,需要研究者设计新体系拓展其教学功能,其技术性研究趋向多元化,研究内容趋向多学科综合。应从课标实验教材编写、中高考命题以及教师教育3个方面入手,开拓创新地采取一定措施来促进微型化学实验的推广,并提倡融合微型化学实验的课堂教学设计。     

Synthesis and characteristic of double hydrophilic block copolymer with amine pendant chains

Novel double hydrophilic block copolymers with amine pendant chains were synthesized by polymerization of 4-vinyl benzylamine hydrochloric salt using 4,4′-azo-bis[4-cyanopentanoate poly（ethylene glycol） ester] as macroazoinitiator. The structures of the copolymers were characterized by ^1H NMR, FTIR spectra and acid-base titration, GPC-MALS techniques.     

A combined electrochemical and DFT study of the lattice strain effect on the surface reactivity of Pd

We report a combined study of electrochemical experiments and ab initio calculations on tuning the surface reactivity of Pd via a compressive lattice strain achieved by employing nanoparticles of Pd-Cu alloys with a Pd-rich surface.Surface oxygen-containing species were used as the probing molecule for revealing the surface reactivity.Both density functional theory (DFT) calculations and experiments showed linear relationships,with very close slopes,between the adsorption strength of OH_(ads) and the Pd lattice constant.Not only is this work a successful realization of controllable modulation in the surface reactivity,but it also provides valuable information for the rational design of Pd-based catalysts for fuel cell applications.     

Theoretical Investigation on the Absorption and Emission Properties of the Three Isomers of Bis（thiocyanato）（2,2^1-bipyridyl）platinum（ll）

This paper presents a Density Functional or Time Dependent Density Functional （DFT/TDDFT） study of the molecular and electronic structures, optical absorption and emission spectra of three linkage isomers： bis（isothiocyanato-S）（2,2^1-bipyridyl） platinum（II） （[Pt（SCN）2（bpy）]）, （isothiocyanato-S）（thiocyanato-N）-（2,2^1-bipy- ridyl） platinum（II） （[Pt（SCN）（NCS）（bpy）]）, and bis（thiocyanato-N）（2,2^1）-bipyridyl）platinum（II） （[Pt（NCS）2（bpy）]）, in which different coordination ligands based on the N- and S-coordination of the thiocyanato ligands control the luminescent color. The electronic structures were studied using the B3LYP functional. Optimized geometries Were compared to the experimentally observed structures. TDDFT calculation was carded out to investigate the excited singlet and triplet states. Calculations have been performed both in vacuo and in solvents, using a polarized continuum model （PCM） to account for solute-solvent interactions. Inclusion of the solvent led to a significant energy change, and as a consequence, the computed spectrum calculated in the presence of the solvent was in good agree- ment with the experimental determinations. The first two absorptions were found to originate from mixed plati- num-SCN （or NSC） to bipyridyl-n＊ transitions rather than pure metal-to-ligand-charge-transfer （MLCT） transitions, whereas the higher-energy bands arose from intraligand n→π＊ transitions. The stretching frequencies of C≡N have been calculated both in the ground and excited states, which are relative to the charge transition during the excitation. In addition, different sizes of basis sets were also discussed in this paper.     

What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole

1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion …     

The Microchemistry of the platinum metals

Summary A method is outlined for the separation and determination of small amounts of osmium, iridium and platinum. Osmium and platinum are determined colorimetrically, and iridium is determined by titration. The procedure gives reproducible results, and provides a convenient method for the determination of each of the elements.

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Zusammenfassung Eine Methode zur Trennung und Bestimmung kleiner Mengen Osmium, Iridium und Platin wurde beschrieben. Osmium und Platin werden kolorimetrisch bestimmt, Iridium maßanalytisch. Das Verfahren gibt reproduzierbare Ergebnisse und eignet sich zur Bestimmung jedes der genannten Elemente.

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Résumé On recommande une méthode pour la séparation et le dosage de petites quantités d'osmium, d'iridium et de platine. On dose par colorimétrie l'osmium et le platine et par titrage l'iridium. Le procédé donne des résultats reproductibles et fournit une méthode appropriée pour le dosage de chacun des éléments.

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In honour of the 70th birthday ofFritz Feigl.     

Microchemistry for the organic chemist: A postgraduate training program

Summary The recent trend in organic microchemical training is discussed. A new course in general organic microtechniques has been added to the postgraduate curriculum at New York University for the benefit of the organic research chemist who has to work with minute quantities of material. The course includes both the classicalEmich techniques and the modern methods of micro separation, identification, and synthesis.A modified syllabus for quantitative organic micro analysis is presented. The student learns the fundamental techniques in the first half of the course and analyzes research samples in the second half. More emphasis is given to the determination of functional groups and the interpretation of the analytical results.

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Zusammenfassung Die derzeitige Richtung der Ausbildung in organischer Mikrochemie wird besprochen. An der New York University wurde ein neuer Kurs für allgemeine organische Mikromethoden in das Postbaccalaureat-Unterrichtsprogramm für jene Laboratoriumschemiker auf dem organischen Gebiet eingefügt, die mit kleinen Materialmengen arbeiten müssen. Dieser Kurs berücksichtigt die klassischen Verfahren vonEmich und auch die modernen Methoden zur Trennung, Erkennung und Darstellung.Ein abgeänderter Lehrplan in quantitativer organischer Elementaranalyse wird beschrieben. Die Studenten lernen die grundlegenden Arbeitsverfahren in der ersten Halbzeit des Kurses und beschäftigen sich in der zweiten Halbzeit mit der Analyse von in der organischen Forschung erhaltenen Stoffen. Erhöhter Nachdruck wird auf die Bestimmung funktioneller Gruppen und die Auslegung und Auswertung der Analysenresultate gelegt.

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Résumé Discussion des tendances actuelles relatives à la formation des microchimistes. Un cours nouveau concernant les microtechniques organiques générales a été ajouté au programme des «postgraduates» de l'université de New-York; il est destiné au chimiste organicien de recherches qui doit travailler avec de très faibles quantités de substances. Le cours comprend à la fois les techniques classiques d'Emich et les méthodes modernes de séparation, identification et synthèse à l'échelle microchimique. On présente un programme modifié de microanalyse organique quantitative. Dans la première partie du cours, l'étudiant apprend les techniques fondamentales et dans la seconde partie, il analyse des échantillons de recherche. On insiste particulièrement sur la détermination des groupements fonctionnels et sur l'interprétation des résultats analytiques.

     

Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147 , 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147 , 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.     

A Silica Bilayer Supported on Ru(0001): Following the Crystalline-to Vitreous Transformation in Real Time with Spectro-microscopy

The crystalline-to-vitreous phase transformation of a SiO₂ bilayer supported on Ru(0001) was studied by time-dependent LEED, local XPS, and DFT calculations. The silica bilayer system has parallels to 3D silica glass and can be used to understand the mechanism of the disorder transition. DFT simulations show that the formation of a Stone–Wales-type of defect follows a complex mechanism, where the two layers show decoupled behavior in terms of chemical bond rearrangements. The calculated activation energy of the rate-determining step for the formation of a Stone—Wales-type of defect (4.3 eV) agrees with the experimental value. Charge transfer between SiO₂ bilayer and Ru(0001) support lowers the activation energy for breaking the Si−O bond compared to the unsupported film. Pre-exponential factors obtained in UHV and in O₂ atmospheres differ significantly, suggesting that the interfacial ORu underneath the SiO₂ bilayer plays a role on how the disordering propagates within the film.     

手持技术数字化实验支持下的抽象化学概念学习*——以探究比较丁醇同分异构体的分子间作用力大小为例

根据TQVC概念认知模型设计手持技术数字化实验,比较丁醇同分异构体的分子间作用力大小,并应用“四重表征”理论对实验结果进行解释与分析。研究发现:蒸发时温度下降速度越快,同分异构体的空间位阻越大,其分子间作用力越小;同分异构体混合液的分子间作用力比任一组分的分子间作用力小。     

物质结构教学中虚拟与实体模型的比较研究

本文研究比较虚拟与实体模型在中学化学物质结构教学中作用的目的,就是试图帮助学生建构正确的空间图像思维,尝试鼓励和引导学生建构正确的物质结构思维模式,这对于提高学生的思维品质有很大帮助。     

Real and Virtual Degrees of Oxidation of d Elements in Coordination Compounds

The "degree of oxidation" or "state of oxidation" are extremely long-lived concepts in inorganic and coordination chemistry. In this paper such concepts as real and virtual degrees of oxidation are introduced, and possible ways of using them for the production of new materials are demonstrated. The concepts are undoubtedly related in the closest manner to coordination chemistry. The degrees of oxidation of elements of the transfermium group are examined, and this provides the possibility of predicting the degrees of oxidation of these elements. It was found that the d ⁵, d ⁷, d ⁹ elements do not form coordination compounds with an overall negative electric charge.     

A Silica Bilayer Supported on Ru(0001): Following the Crystalline‐to Vitreous Transformation in Real Time with Spectro‐microscopy

The crystalline‐to‐vitreous phase transformation of a SiO₂ bilayer supported on Ru(0001) was studied by time‐dependent LEED, local XPS, and DFT calculations. The silica bilayer system has parallels to 3D silica glass and can be used to understand the mechanism of the disorder transition. DFT simulations show that the formation of a Stone–Wales‐type of defect follows a complex mechanism, where the two layers show decoupled behavior in terms of chemical bond rearrangements. The calculated activation energy of the rate‐determining step for the formation of a Stone—Wales‐type of defect (4.3 eV) agrees with the experimental value. Charge transfer between SiO₂ bilayer and Ru(0001) support lowers the activation energy for breaking the Si?O bond compared to the unsupported film. Pre‐exponential factors obtained in UHV and in O₂ atmospheres differ significantly, suggesting that the interfacial ORu underneath the SiO₂ bilayer plays a role on how the disordering propagates within the film.     

Deep Learning and Structure-Based Virtual Screening for Drug Discovery against NEK7: A Novel Target for the Treatment of Cancer

NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3 inflammasone activation. A typical expression or any mutation in the genetic makeup of NEK7 leads to the development of cancer malignancies and fatal inflammatory disease, i.e., breast cancer, non-small cell lung cancer, gout, rheumatoid arthritis, and liver cirrhosis. Therefore, NEK7 is a promising target for drug development against various cancer malignancies. The combination of drug repurposing and structure-based virtual screening of large libraries of compounds has dramatically improved the development of anticancer drugs. The current study focused on the virtual screening of 1200 benzene sulphonamide derivatives retrieved from the PubChem database by selecting and docking validation of the crystal structure of NEK7 protein (PDB ID: 2WQN). The compounds library was subjected to virtual screening using Auto Dock Vina. The binding energies of screened compounds were compared to standard Dabrafenib. In particular, compound 762 exhibited excellent binding energy of −42.67 kJ/mol, better than Dabrafenib (−33.89 kJ/mol). Selected drug candidates showed a reactive profile that was comparable to standard Dabrafenib. To characterize the stability of protein–ligand complexes, molecular dynamic simulations were performed, providing insight into the molecular interactions. The NEK7–Dabrafenib complex showed stability throughout the simulated trajectory. In addition, binding affinities, pIC50, and ADMET profiles of drug candidates were predicted using deep learning models. Deep learning models predicted the binding affinity of compound 762 best among all derivatives, which supports the findings of virtual screening. These findings suggest that top hits can serve as potential inhibitors of NEK7. Moreover, it is recommended to explore the inhibitory potential of identified hits compounds through in-vitro and in-vivo approaches.