Python在结构化学可视化教学中的应用探索

介绍使用Python语言和科学计算库绘制结构化学中常见的氢原子s和p轨道波函数和电子云的图形的探索。在此过程中编写了多个脚本,通过数据处理和不同的生成算法实现波函数、电子云的可视化教学,旨在引导学生深入学习和理解波函数和电子云物理意义,提升学生自主思考和主动学习的能力。

Preparation of nitrogen and sulfur co-doped ultrathin graphitic carbon via annealing bagasse lignin as potential electrocatalyst towards oxygen reduction reaction in alkaline and acid media

Renewable lignin used for synthesizing materials has been proven to be highly potential in specific electrochemistry.Here,we report a simple method to synthesize nitrogen and sulfur co-doped carbon nanosheets by using bagasse lignin,denoted as lignin-derived carbon(LC).By adjusting the ratio of nitrogen source and annealing temperature,we obtained the ultrathin graphitic lignin carbon(LC-4-1000)with abundant wrinkles with high surface area of 1208 m2g_1 and large pore volume of 1.40 cm3g_1.In alkaline medium,LC-4-1000 has more positive half-wave potential and nearly current density compared to commercial Pt/C for oxygen reduction reaction(ORR).More importantly,LC-4-1000 also exhibits comparable activity and superior stability for ORR in acid medium due to its high graphitic N ratio and a direct four electron pathway for ORR.This study develops a cost-effective and highly efficient method to prepare biocarbon catalyst for ORR in fuel cells.

Preparation of phosphorus-doped carbon nanospheres and their electrocatalytic performance for O_2 reduction

Phosphorus-doped carbon nanospheres without any metal residues were synthesized and characterized. The results revealed that the doping phosphorus atoms could significantly improve the electrocatalytic activity of graphitic carbon for the oxygen-reduction reaction （ORR） both in acidic and alkaline media, and the materials exhibited high electrocatalytic activity, long-term stability, and excellent tolerance to crossover effects especially in alkaline media. Quantum mechanics calculations with the density functional theory demonstrated that the changes in charge density and energetic characteristics of frontier orbitals for the P-doped graphene sheet could facilitate the ORR.

Noble-metal-based high-entropy-alloy nanoparticles for electrocatalysis

Since the two seminal papers were published independently in 2004, high-entropy-alloys(HEAs) have been applied to structural and functional materials due to the enhanced mechanical properties, thermal stability, and electrical conductivity. In recent years, HEA nanoparticles(HEA-NPs) were paid much attention to in the field of catalysis for the promoted catalytic activity. Furthermore, the various ratios among the metal components and tunable bulk and surface structures enable HEAs have big room to enhance the catalytic performance. Especially, noble-metal-based HEAs displayed significantly improved performance in electrocatalysis, where the ‘core effects’ were employed to explain the superior catalytic activity. However, it is insufficient to understand the essential mechanism or further guide the design of electrocatalysts. Structure–property relationship should be disclosed for the catalysis on HEA-NPs to accelerate the process of seeking high effective and efficient electrocatalysts. Therefore, we summarized the recent advances of noble-metal-based HEA-NPs applied to electrocatalysis, such as hydrogen evolution reaction, oxygen evolution reaction, oxygen reduction reaction, methanol oxidation reaction, ethanol oxidation reaction, formic acid oxidation reaction, hydrogen oxidation reaction, carbon dioxide reduction reaction and nitrogen reduction reaction. For each electrocatalytic reaction, the reaction mechanism and catalyst structure were presented, and then the structure–property relationship was elaborated. The review begins with the development, concept, four ‘core effect’ and synthesis methods of HEAs. Next,the electrocatalytic reactions on noble-metal-based HEA-NPs are summarized and discussed independently. Lastly, the main views and difficulties pertaining to structure–property relationship for HEAs are discussed.

Syngas production by dry reforming of the mixture of glycerol and ethanol with CaCO3

The reduction of CO2 emission is crucial for the mitigation of climate change.A considerable amount of industrial CO2 can be absorbed in the form of carbonates through high-temperature sorption processes.In this regard,the efficient conversion of carbonates to value-added products will provide an economically viable method for the sustainable usage of carbon compounds.Herein,we report a promising solution involving the use of a glycerol and ethanol mixture as a hydrogen donor in the dry reforming process with CaCO3 to produce syngas.A series of metal active components,including Ni,Fe,Co,Cu,Pt,Pd,Ru,and Rh,was used to promote this reaction.Ni showed comparable performance with that of Pd,but outperformed Co,Fe,Cu,Rh,Ru,and Pt.Approximately 100%conversion of glycerol and ethanol,~92%selectivity of synthesis gas(H2 and CO),and a H2/CO ratio of^1.2 were achieved over CaCO3 containing10 wt%Ni(10Ni-CaCO3).Meanwhile,the CO2 concentration was less than 5 vol%,indicating that most of the CO2 captured by the carbonate can be transformed into chemicals;however,they cannot simply be emitted.The CO2 released from the decomposition of CaCO3 not only adjusted the ratio of H2 to CO but also eliminated cokes to guarantee the CO2 absorption-conversion cyclic stability in the absence of steam and at high temperatures.

Anti-inflammatory Effects and Mechanisms of Rhein, an Anthraquinone Compound, and Its Applications in Treating Arthritis: A Review

Inflammation is a defensive response of living tissues to damaging agents,which exists in two forms,acute inflammation and chronic inflammation,and chronic inflammation is closely related to arthritis.Currently,the commonly prescribed anti-inflammatory medications are greatly limited by high incidence of gastrointestinal erosions in the clinical applications.Rhein,a bioactive constituent of anthraquinone,exhibits excellent anti-inflammatory activities and therapeutic effects on arthritis with less gastrointestinal damages.Although there are numbers of studies on anti-inflammatory effects and mechanisms of rhein in the last few decades,to the best of our knowledge,only a few review articles pay attention to the interactive relationships of rhein on multiple inflammatory signaling pathways and cellular processes from a comprehensive perspective.Herein,we summarized anti-inflammatory effects and mechanisms of rhein and its practical applications in the treatment of arthritis,thereby providing a reference for its basic researches and clinical applications.

Hydrogen production via autothermal reforming of ethanol over noble metal catalysts supported on oxides

Hydrogen was produced over noble metal（Ir, Ru, Rh, Pd） catalysts supported on various oxides, including γ-Al2O3, CeO2, ZrO2 and La2O3, via the autothermal reforming reaction of ethanol （ATRE） and oxidative reforming reaction of ethanol （OSRE）. The conversion of ethanol and selectivites for hydrogen and byproducts such as methane, ethylene and acetaldehyde were studied. It was found that lanthana alone possessed considerable activity for the ATRE reaction, which could be used as a functional support for ATRE catalysts. It was demonstrated that Ir/La2O3 prevented the formation of methane, and Rh/La2O3 encumbered the production of ethylene and acetaldehyde. ATRE reaction was carried out over La2O3-supported catalysts （Ir/La2O3） with good stability on stream, high conversion, and excellent hydrogen selectivity approaching thermodynamic limit under autothermal condition. Typically, 3.4H2 molecules can be extracted from a pair of ethanol and water molecules over Ir（5wt%）/La2O3. The results presented in this paper indicate that Ir/La2O3 can be used as a promising catalyst for hydrogen production via ATRE reaction from renewable ethanol.

Hyperbaric oxygen treatment induces dynamic ATPase activity changes in the rat brain following transient global cerebral ischemia-reperfusion

BACKGROUND： Energy depletion, induced by ischemia or hypoxia, is one of the first events in neuronal injury. OBJECTIVE： To investigate the dynamic changes of Na^＋-K^＋-ATPase and Ca^2＋-ATPase activity in the rat brain following transient global cerebral ischemia-reperfusion （IR）, as well as the effects of hyperbaric oxygen （HBO） treatment. DESIGN, TIME AND SETTING： A randomized and controlled animal study was performed in the Department of Biochemistry and Molecular Biology, Capital Medical University between February and December 2006. MATERIALS： Clean-grade, female, Sprague Dawley rats were provided by the Animal Research Department of Capital Medical University （License number： SYXK11-00-0047）. Na^＋-K^＋-ATPase and Ca^2＋-ATPase kits were provided by Nanjing Jiancheng Bioengineering Institute （Nanjing, China）. A hyperbaric oxygen chamber （DWC150-300） was supplied by Shanghai 701 Medical Oxygen Chamber Factory （Shanghai, China）. METHODS： Sixty-three rats were randomly divided into nine groups： sham operated group （sham-O） as control, groups of IR, and groups treated with hyperbaric oxygen （HBO） after IR. Animal from the IR and HBO groups were sacrificed after four different survival intervals of 6, 24, 48 and 96 hours, respectively. Each group consisted of seven rats. The rats of HBO groups were placed into the hyperbaric chamber. The HBO chamber was flushed with pure oxygen for 5 minutes, followed by a gradual rise in pressure over 5 minutes and stabilization at 0.2 MPa. Then, pure oxygen was supplied for 45 minutes in stabilized pressure, followed by gradually reduced pressure over 15 minutes. The rats of the 6-h HBO group were placed into the HBO chamber following reperfusion for 3 hours on the first day, which was repeated on three consecutive days, always at the same time. Rats in the sham-O group and IR group remained under normal atmospheric pressure. MAIN OUTCOME MEASURES： The Na^＋-K^＋-ATPase and Ca^2＋-ATPase activity in rat brain homogenate was detected by the ammonium molybdate assay method. RESULTS： All 63 rats were included in the final analysis. Alter 6 hours, Na^＋-K^＋-ATPase activity was significantly greater in HBO animals, compared with IR animals （P 〈 0.05） and sham-O controls （P〈 0.01）. In both, the HBO group and IR group, Na^＋-K^＋-ATPase activity returned to normal levels after 24 hours （P 〉 0.05）. At 48 and 96 hours, Na^＋-K^＋-ATPase activity was significantly greater in HBO and IR animals, compared with sham-O animals （P 〈 0.05）. Ca^2＋-ATPase activity was significantly greater in the HBO group after 6 hours, compared with the sham-O group （P 〈 0.01 ）, and returned to normal levels at 24 and 96 hours （P 〉 0.05）. In the IR group, Ca^2＋-ATPase activity was significantly higher after 6 hours than in the sharn-O group （P〈 0.01）, and returned to normal levels after 24 hours （P 〉 0.05）. CONCLUSION： The Na^＋-K^＋-ATPase and Ca^2＋-ATPase activity in IR groups increased during the acute and the delayed phase following transient global cerebral IR. HBO treatment not only increased Na^＋-K^＋-ATPase activity at the acute stage, but also induced a faster recovery of Ca^2＋-ATPase activity.

2型糖尿病视网膜病变患者凝血功能及相关危险因素的临床分析

目的分析2型糖尿病视网膜病变患者凝血功能及相关危险因素。方法选取2015年1月-2017年1月间我院收治的95例2型糖尿病视网膜病变患者,分为非增殖期视网膜病变(non-proliferative diabetic retinopathy,NPDR)组(50例)和增殖期视网膜病变(poliferative diabetic retinopathy,PDR)组(45例),随机选取同期就诊的50位健康人群作为健康对照组。检测并记录两组患者与健康对照组的血浆凝血酶原时间(plasma prothrombin time,PT)、活化部分凝血活酶时间(activated partial thromboplastin time,APTT)、纤维蛋白原(fibrinogen,FBG)、D-二聚体(D-dimer,D-D)、凝血酶时间(thrombin time,TT)、血糖(blood glucose,GLU)、甘油三酯(triglyceride,TG)、胆固醇(cholesterol,CHOL)、高密度脂蛋白(high density lipoprotein,HDL)、低密度脂蛋白(low density lipoprotein,LDL)、血压、病程。结果与健康对照组相比,NPDR组和PDR组患者凝血功能PT、APTT显著下降(P<0.05或P<0.01),FBG、D-D显著上升(P<0.05或P<0.01),TT水平变化无统计学意义(P>0.05)。与PDR组比较,NPDR组FBG、D-D显著上升(P<0.05)。危险因素方面,与健康对照组相比,NPDR组和PDR组患者的GLU、TG、CHOL、LDL、血压均显著上升(P<0.05或P<0.01),HDL显著下降(P<0.05或P<0.01)。与PDR组比较,NPDR组GLU、血压、病程显著上升(P<0.05)。Logistic多因素回归分析显示,FBG、D-D、病程、血糖、血压是2型糖尿病患者视网膜病变的独立危险因素。结论 2型糖尿病视网膜病变患者存在凝血功能异常,定期监测凝血功能、病程、血糖、血脂、血压,及时改善患者血液高凝状态,为临床早期治疗提供依据。

Construction and expression of an optimized, novel human immunodeficiency virus type-1 lentiviral vector containing green fluorescent protein

The human immunodeficiency virus （HIV） lentiviral vector is an ideal vector for gene therapy. In the present study, the wild-type HIV-1 genome was segregated into four plasmids, and an optimized novel HIV-1 lentiviral vector containing green fluorescent protein and vesicular stomatitis virus G pseudo-capsule was constructed. The plasmids were pHR-CMV-EGFP, pCMVΔ8.9, pRSV-Rev, pCMV-VSV-G. The four plasmid system was co-transfected into 293T cells, and green fluorescent protein expression was observed. The present study obtained lentiviral particles by high-speed centrifugation, and the lentiviral particle titer was 4 × 108 TU/mL after centrifugation. Thus, an optimized novel HIV-1 lentiviral vector was successfully constructed.

Charge transport and quantum confinement in MoS2 dual-gated transistors

Semiconductive two dimensional(2D)materials have attracted significant research attention due to their rich band structures and promising potential for next-generation electrical devices.In this work,we investigate the MoS2 field-effect transistors(FETs)with a dual-gated(DG)architecture,which consists of symmetrical thickness for back gate(BG)and top gate(TG)dielectric.The thickness-dependent charge transport in our DG-MoS2 device is revealed by a four-terminal electrical measurement which excludes the contact influence,and the TCAD simulation is also applied to explain the experimental data.Our results indicate that the impact of quantum confinement effect plays an important role in the charge transport in the MoS2 channel,as it confines charge carriers in the center of the channel,which reduces the scattering and boosts the mobility compared to the single gating case.Furthermore,temperature-dependent transfer curves reveal that multi-layer MoS2 DG-FET is in the phonon-limited transport regime,while single layer MoS2 shows typical Coulomb impurity limited regime.

Production of high-purity hydrogen from paper recycling black liquor via sorption enhanced steam reforming

Environmentally friendly and energy saving treatment of black liquor(BL),a massively produced waste in Kraft papermaking process,still remains a big challenge.Here,by adopting a NieCaOeCa_(12)Al_(14)O_(33) bifunctional catalyst derived from hydrotalcite-like materials,we demonstrate the feasibility of producing high-purity H_(2)(~96%)with 0.9 mol H_(2) mol^(-1) C yield via the sorption enhanced steam reforming(SESR)of BL.The SESRBL performance in terms of H_(2) production maintained stable for 5 cycles,but declined from the 6th cycle.XRD,Raman spectroscopy,elemental analysis and energy dispersive techniques were employed to rationalize the deactivation of the catalyst.It was revealed that gradual sintering and agglomeration of Ni and CaO and associated coking played important roles in catalyst deactivation and performance degradation of SESRBL,while deposition of Na and K from the BL might also be responsible for the declined performance.On the other hand,it was demonstrated that the SESRBL process could effectively reduce the emission of sulfur species by storing it as CaSO_(3).Our results highlight a promising alternative for BL treatment and H_(2) production,thereby being beneficial for pollution control and environment governance in the context of mitigation of climate change.

Effect of heat shock protein 70 on cerebral ischemia

OBJECTIVE： TO summarize the relationship between heat shock protein 70 （HSP70） and cerebra ischemia. DATA SOURCES： An online search of Medline database was undertaken to identify relevant articles published in English from January 1980 to December 2005 by using the keywords of ＂heat shock protein 70, ischemia＂. Meanwhile, Chinese relevant articles published from January 2000 to December 2005 were searched in China National Knowledge Infrastructure （CNKI） database and Chinese Journal of Clinical Rehabilitation with the keywords of ＂heat shock protein 70, cerebral ischemia＂ in Chinese. STUDY SELECTION ： More than 100 related articles were screened, and 29 references mainly about HSP70 and cerebral ischemia were selected, including basic and clinical researches. As to the articles with similar content, those published in the authoritative journals in recent 3 years were preferential. DATA EXTRACTION： A total of 29 articles were collected and classified according to the structure, function and clinical application of HSP70. Among them, 1 article is about the structure of HSP70, 27 about the relationship between HSP70 and cerebral ischemia, and 2 about the clinical application of HSP70. DATA SYNTHESIS： HSP70 is one of the most conservative proteins during biological evolution. Experiments in cerebral ischemia revealed that HSP70 expression was time-dependent, also correlated with the injured site and severity. The cerebral ischemia induced HSP70 gene expression in hippocampus of gerbil had protection to tolerance of fatal ischemic injury for neurons. The increase of HSP70 expression may be one of the endogenous protective mechanisms during cerebral ischemia, and can effectively alleviate cerebral ischemia. Thus HSP70 protein and HSP70 mRNA have been taken as important indexes extensively applied in the basic study of cerebral ischemia by some scholars abroad. CONCLUSION： HSP70 plays a protective role in cerebral ischemia, and a deeper research into the biological function of HSP70 will provide a new way for the therapy of cerebral ischemia.

>Problems and Countermeasures of Collective Land Ownership Disputes in Beijing

In 2010, No.1 document of central government demanded strengthening mediation and settlement of ownership of rural collective land, to complete confirmation of right and registration and issue of certificate of rural collective land in 3 years. However, the mediation and settlement of land ownership in China still remain at starting stage, and there are many problems in both theory and practice. In this situation, this paper summarizes current situations of disputes about ownership of collective land in Beijing, analyzes causes of disputes, introduces existing working mechanism, methods and problems of dispute mediation and settlement, and finally presents feasible recommendations, in the hope of providing guidance for mediation and settlement of land ownership disputes.

Applied Technology of Botanical Pesticides against Empoasca pirisuga Matumura

[Objectives] The paper was to explore the control effects of different botanical pesticides against Empoasca pirisuga Matumura. [Methods] 5% Eucalyptol SL, 0.5% matrine SL and 50% thiacloprid WDG were used to control E. pirisuga , and the decline rate of insect population was investigated. [Results] Eucalyptol had good control effect on E. pirisuga , with slow effect but long duration. It was harmless to natural enemies in tea gardens, with high safety and no chemical injury. [Conclusions] The study provides a theoretical basis for the application of botanical pesticides in tea production.

Amperometric Glucose Biosensor Based on Integration of Glucose Oxidase with Palladium Nanoparticles/Reduced Graphene Oxide Nanocomposite

We report on a new type of amperometric glucose biosensor that was made by integration of glucose oxidase (GOD) with palladium nanoparticles/reduce graphene oxide (Pd/RGO) nanocomposite. The Pd/RGO was prepared by a one-step reduction method in which the palladium nanoparticles and the reduced graphene oxide (RGO) were simultaneously accomplished from the reduction of dispersed solution of PdCl2 and graphite oxide (GO) with hydrazine. The asprepared nanocomposite exhibits favorable electrocatalytic activities towards the oxidation of H2O2, which makes it a good platform for the construction of the glucose biosensor. The analytical performance of the glucose biosensor is fully evaluated. It shows good analytical properties in terms of a short response time (3 s), high sensitivity (14.1 μA/mM), and low detection limit (0.034 mM). In addition, the effects of pH value, applied potential, electroactive interference and the stability of the biosensor were discussed as well.

Effects of Sinochem Microbial Organic Fertilizer on Tea Plants

[Objectives]This study was conducted to explore the application effects of Sinochem microbial organic fertilizer on tea plants.[Methods]Through the experiment and demonstration of Sinochem microbial organic fertilizer,its effects on the yield and quality of tea and the physical and chemical quality of soil were explored.[Results]Compared with the conventional organic fertilizer cake fertilizer,the fertilizer could increase the weight of freshly picked bud leaves,increase the yield of tea,and thus promote the growth of tea plants.It increased the contents of chlorophyll components,amino acids and tea polyphenols,the main functional substances of tea,which was conducive to improving the internal quality of tea.It improved the physical and chemical properties of soil,and increased the contents of organic matter,alkali-hydrolyzable nitrogen and available phosphorus in tea garden soil.It also had a good effect in improving soil environmental health indexes and physical and chemical properties,and did not contain heavy metals and plant growth hormones.[Conclusions]This study provides a theoretical basis for the popularization and application of Sinochem microbial organic fertilizer.

A Highly Efficient and Stable Visible-Light Plasmonic Photocatalyst Ag-AgCl/CeO₂

Noble metal Ag nanoparticles with unique surface plasmon resonance property have attracted much attention recently in the field of photocatalysis. Based on the advantages of Ag nanoparticles and semiconductor CeO2, a novel plasmonic photocatalyst Ag-AgCl/CeO2 was prepared with a facile route. The as-prepared samples were characterized using scanning and transmission electron microscopy, X-ray photoelectron spectroscopy and UV-vis diffusion re?ection spectroscopy. This metal-semiconductor nanocomposite plasmonic photocatalyst exhibited a high visible-light photocatalytic activity and good stability for photocatalytic degradation of methyl orange in water. Ag-AgCl/CeO2 will be a potentially promising plasmonic photocatalysts for organic pollutant degradation and water purification.

An innovative rhein-matrine cocrystal: Synthesis, characterization,formation mechanism and pharmacokinetic study

Rhein(Rhe), an anthraquinone derivative, exhibits excellent anti-inflammatory effects and other pharmacological activities, but its clinical application remains limited due to poor solubility. The present work aims at the improvement of solubility and oral bioavailability of Rhe through cocrystal formation. For this purpose, Rhe and matrine(Mat) were selected as pharmaceutical ingredient(API) and cocrystal former(CCF), respectively, and the Rhe-Mat cocrystal was synthesized and characterized by single crystal X-ray diffraction(SXRD), powder X-ray diffraction(PXRD), thermogravimetric analysis(TGA), differential scanning calorimetry(DSC). The formation mechanism of Rhe-Mat cocrystal was elucidated by molecular surface electrostatic potential(MSEP). It is worth mentioning that the 50-fold increment of dissolution in vitro was observed in pure water in the form of Rhe-Mat cocrystal. Furthermore, the in vivo studies revealed that Rhe-Mat cocrystal indicated the faster absorption rate and the higher peak blood concentration than the pure Rhe. Hence, it can be concluded that current study successfully improved the solubility and oral bioavailability of Rhe.

指纹遗留时间的研究方法

自19世纪末期,指纹鉴定一直是世界上犯罪侦查中最有效的个体识别物证手段之一。但是,指纹遗留时间的确定至今仍是一个相对未开发的研究领域。指纹脊线的物理形貌特征和残留物的化学成分因遗留者、遗留客体和环境的不同而产生显著差异。而且,随着指纹存留条件和老化时间的不同,其物理特征和化学组成的分子种类及含量等也随之变化。研究指纹残留物的物理特征和起始化学组成以及随遗留时间的变化关系是法医科学研究的重点课题,不仅有利于发展新的指纹检测方法和技术,而且可以提升鉴别犯罪现场发现的指纹的相关性。本文主要讨论已发展的各种方法和技术,如液相色谱、荧光光谱、红外光谱、紫外-可见光谱、拉曼光谱、质谱和高分辨率成像等方法,以及这些方法在指纹残留物的物理特征和化学组成及其随遗留时间的变化关系的研究中取得的进展以及局限性。最后,对发展潜在更可靠的指纹遗留时间确定方法中面临的挑战和未来的发展趋势进行展望。