Structure and Vibrational Spectroscopy of 2-Methylallyl Alcohol

The intramolecular O−H…πhydrogen bond has garnered significant research interest in recent decades.In this work,we utilized the infrared(IR)-vacuum-ultraviolet(VUV)nonresonant ionization detected IR spectroscopy(NRID-IR)method to study the molecular structure of neutral and cationic 2-methylallyl alcohol(MAA,CH_(2)=C(CH_(3))−CH_(2)−OH).Density functional theory calculations revealed five stable neutral and three stable cationic MAA conformers,respectively.Two neutral MAA conformers are expected to have an O−H…πintramolecular hydrogen bond interaction,based on the structural characterization that the OH group is directed toward the C=C double bond.The IR spectra of both neutral(2700−3700 cm^(−1))and cationic MAA(2500−7200 cm^(−1))were measured,and the anharmonic IR spectra were calculated at the B3LYP-D3(BJ)/def2-TZVPP level.The OH stretching vibration frequency of neutral MAA was observed at 3656 cm−1,slightly lower than those of methanol and ethanol.In contrast,the OH stretching vibration of cationic MAA was red-shifted by about 140 cm^(−1)compared to neutral MAA.The interaction region indicator and natural bond orbital analysis suggest that the O−H…πinteraction in neutral MAA is weak,and may not play a major role in stabilizing the neutral MAA.

Application Research of an Intelligent Detection Algorithm for Vehicle Trajectory Route Deviation

In the vehicle trajectory application system, it is often necessary to detect whether the vehicle deviates from the specified route. Trajectory planning in the traditional route deviation detection is defined by the driver through the mobile phone navigation software, which plays a more auxiliary driving role. This paper presents a method of vehicle trajectory deviation detection. Firstly, the manager customizes the trajectory planning and then uses big data technologies to match the deviation between the trajectory planning and the vehicle trajectory. Finally, it achieves the supervisory function of the manager on the vehicle track route in real-time. The results show that this method could detect the vehicle trajectory deviation quickly and accurately, and has practical application value.

介孔吸附常用经典分析模型的比较

对介孔材料的孔特征进行科学表征是其开发与应用的关键环节之一。本文简要介绍了介孔吸附相关知识和常用经典分析模型的发展历史、应用范围和各自特点,将经典介孔分析方法分为有模型法、无模型法、完全无模型法、逆向法四类,对这些分析方法和3种常用的介孔分析软件进行了对比分析,这些内容对吸附仪管理人员、介孔材料的教学和研究具有一定的参考价值。

兼具小气载吸附、快速换样和全面温控的程序升温脱附谱装置

程序升温脱附谱技术能定量识别表面物种和测量脱附动力学,因此被广泛应用于多相催化和表面科学研究.对于高效率和高质量的程序升温脱附谱实验而言,减小吸附过程中的气载并在不破坏超高真空条件下完成样品更换以及实现对样品全方位的温度控制是至关重要的.然而,现有的表面科学程序升温脱附谱装置通常无法同时满足这些条件。鉴于此,本文搭建了一台可实现小气载进样、快速换样以及全面温控的程序升温脱附谱装置。使用自动控制的基于微毛细管阵列的溢流分子束给样器,制备分子吸附的表面,让气体的进样更加精准并大幅减小了气载。借助液氮传输线并优化样品台处的热接触和热偶连接方式,使得这台程序升温脱附谱装置同时具备了快速换样、精准测温、快速降温以及稳定线性升温等功能。通过测量水从高定向热解石墨和TiO_(2)(110)表面的脱附特征以及甲氧基阴离子在TiO_(2)(110)表面的光催化氧化反应,证实了该程序升温脱附谱装置在测量脱附动力学参数、定量识别表面吸附物种和吸附位点以及分析表面光化学反应等方面的性能,本工作将为研究人员设计高效率和高质量的程序升温脱附谱装置提供宝贵的经验和思路。

Study on the Action Mechanism of Isodon suzhouensis Stems in the Treatment of Prostate Cancer Based on UPLC-Q-TOF-MS/MS Combined with Network Pharmacology and Molecular Docking

[Objectives]This study was conducted to explore the action mechanism of chemical components from stems of Isodon suzhouensis on prostate cancer based on UPLC-Q-TOF-MS/MS technique,network pharmacology,and molecular docking validation.[Methods]UPLC-Q-TOF-MS/MS was applied to search active components in stems of I.suzhouensis,and SwissTargetPrediction and PharmaMapper databases were used to predict their potential targets.The GeneCards database was adopted to screen the targets of prostate cancer,and the targets of the active components and the targets of prostate cancer were intersected to obtain common targets.A protein-protein interaction network was constructed,and also,an"active component-target-disease-pathway"network was constructed using Metascape for gene ontology function and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis.Moreover,AutoDock was adopted to perform molecular docking verification on key active components and core targets.[Results]Sixty three active components were screened from stems of I.suzhouensis,and they had 233 common targets with prostate cancer,mainly involving biological processes such as protein phosphorylation,response to hormones,active regulation of cell movement,cell response to lipids,and response to oxidative stress,as well as pathways in cancer,prostate cancer,micro ribonucleic acids in cancer,p53 signaling pathway,NF-κB signaling pathway and other signaling pathways,exerting anti-tumor effects.Molecular docking showed that the top 5 key active components had good binding ability with the top 5 core targets.[Conclusions]Active components from stems of I.suzhouensis can exert therapeutic effects on prostate cancer through multiple targets and pathways.

Study on the Action Mechanism of Euphorbia peplus in the Treatment of Alzheimer s Disease Based on UPLC-Q-TOF-MS/MS Combined with Network Pharmacology and Molecular Docking

[Objectives]Based on UPLC-Q-TOF-MS/MS,network pharmacology and molecular docking techniques,the mechanism of Euphorbia peplus in the treatment of Alzheimer s disease(AD)was studied.[Methods]The UPLC-Q-TOF-MS/MS technique was used to rapidly analyze the chemical components of E.peplus.Active components and potential targets of E.peplus were retrieved from TCMSP and Swiss Target Prediction database,and AD targets were screened using GeneCards database.The targets of E.peplus in the treatment of AD were obtained.The PPI network was constructed using String platform,and the network topology of Cytoscape software was used to compute and screen key targets,and the GO and KEGG pathway enrichment analysis was carried out in Metascape database to construct the"component-target-pathway-disease"network.Molecular docking was used to predict the binding properties of active ingredients and targets.[Results]The results of UPLC-Q-TOF-MS/MS showed that 83 compounds were identified from E.peplus,including 19 terpenoids,10 phenolic acids and phenols,16 flavonoids,2 phenylpropanoids,4 coumarins,1 alkaloid,1 anthraquinone and 30 other compounds.The results of network pharmacological analysis showed that 82 active ingredients were screened,and 279 common targets were identified for the treatment of AD,among which the key targets were ALB(albumin),GAPDH(glyceraldehyde triphosphate dehydrogenase),TNF(tumor necrosis factor),AKT1(serine/threonine protein kinase 1),and IL6(interleukin-6).KEGG enrichment analysis showed that key signaling pathways include cancer pathways,lipid and atherosclerosis,Alzheimer s disease,insulin resistance,serotonergic synapses,calcium signaling pathway,cAMP signaling pathway and other signaling pathways.Molecular docking results showed that 14-deoxyandrographolide,dehydroandrographolide,licochalcone B,apigenin and naringenin may be the key components of E.peplus in the treatment of AD.[Conclusions]The results suggest that E.peplus can be used to treat Alzheimer s disease through multi-component,multi-target and multi-pathway.

对BJH方法计算孔径分布过程的解读

介绍了用BJH方法计算介孔孔径分布时对孔隙做了哪些几何假设和忽略、为简化计算做了哪些算术近似,以及各个参数的推导过程、孔径分布计算步骤和要点;还介绍了在目前仪器水平下BJH方法的适用范围,如何对数据进一步整理以便得到所需要的分析测试报告。文章为后续调整测试参数、改进测试方法也有一定的参考作用,还讨论了在阅读实验报告时经常遇到的一些问题。

超高效液相色谱法快速测定化妆品中23种防腐剂

采用超高效液相色谱法,建立同时测定化妆品中23种防腐剂的快速分析方法。样品用甲醇提取,经CAPCELL CORE C_(18)(2.1 mm×150 mm,2.7μm)色谱柱分离,流动相为0.1%磷酸-乙腈,梯度洗脱,流速为0.4 mL/min,检测波长为280,254及230 nm。分析结果表明,该方法的方法学验证结果良好,分离效果好,分析时间短,操作简便,流动相组成简单,可用于日常化妆品中防腐剂的快速检测。

对BET方程中C的探讨

从动力学和统计热力学角度介绍了BET方程中C的物理意义,分析了C的大小对吸附等温线形状的影响,推导了吸附等温线上拐点、B点位置和C大小的关系以及达到单程吸附量时C与相对压力、覆盖表面分数的关系。文章用数学方法介绍了保证C为正值的方法,解释了数据分析中的一个常见现象,还从BET方程的数学形式及物理意义探讨了C的下限。

t图方法解读吸附参数

介绍了用仪器配套软件获取t图的一般方法、注意事项和要点。介绍了在没有合适的膜厚度方程、选用参比吸附线时的数值处理方法。着重介绍了用origin软件插值方法从吸附等温线转换成t图的方法和技巧。

Surface-tailored PtPdCu ultrathin nanowires as advanced electrocatalysts for ethanol oxidation and oxygen reduction reaction in direct ethanol fuel cell

The development of advanced electrocatalysts for efficient catalyzing ethanol oxidation reaction(EOR)and oxygen reduction reaction(ORR) is significant for direct ethanol fuel cells(DEFCs).However,in many previous studies,the major difficulties including lower utilization efficiency and weaker anti-CO-poison ability of Pt hamper the practical testing of such DEFCs,Herein,ternary Pt22Pd27C51 ultrathin(~5 nm)NWs are fabricated via a facile surfactant-free strategy.The surface and electronic structures of Pt22Pd27Cu51 NWs are further tailored via acid-etching treatment.The resulted PtPdCu NWs with an optimal atomic Pt/Pd/Cu ratio of 36:41:23 display excellent specific activities towards EOR(4.38 mA/cm^(2))and ORR(1.16 mA/cm^(2)),which are 19.8-and 5.7-folds larger than that of Pt/C,respectively.A singlecell was fabricated using Pt36Pd41Cu23 NWs as electrocatalyst in both anode and cathode with Pt loading of 1.2 mgpt/cm^(2).The power density measured at 80 ℃ is 21.7 mW/cm^(2),which is ~3.9 folds enhancement relative to that fabricated by using Pt/C(2 mgPt/cm^(2)).The enhanced catalytic performance of Pt36Pd41Cu23NWs could be attributed to that synergistic effect between Pt,Pd and Cu enhances CO anti-poisoning ability and promotes the C-C bond cleavage.This work provides a promising strategy for developing efficient electrocatalysts for DEFCs.

Meta-analysis of Shenqi Fuzheng Injection Combined with Chemotherapy in Treatment of Colorectal Cancer

[Objectives] To make a systematic evaluation of the clinical efficacy and safety of Shenqi Fuzheng Injection in the treatment of colorectal cancer. [Methods] Databases,such as China National Knowledge Infrastructure( CNKI),Wanfang,China biomedical literature service system( CBM),CQVIP,Medline,and Cochrane,were searched for the time before April 2017. The randomized controlled trial( RCT) that met the inclusion criteria was screened. Then,quality evaluation was made based on the modified Jadad scale. Data were extracted and meta-analysis was made with the aid of Review Manager 5. 3. [Results] Finally,21 papers met the inclusion criteria,including 2 high quality papers. The average Jadad score was 2. 5 points,1 589 patients were included. Meta-analysis results showed that the intervention of the experimental group could improve the quality of life[OR = 3. 32,95% CI( 2. 33,4. 74),P < 0. 000 01]; improve the short-term efficacy[OR =1. 68,95% CI( 1. 26,2. 24),P =0. 000 4]; reduce the incidence of adverse chemotherapy reactions such as reducing the gastrointestinal reactions[OR = 0. 33,95% CI( 0. 25,0. 43),P < 0. 000 01],reducing myelosuppressive reactions[OR = 0. 33,95% CI( 0. 24,0. 46),P < 0. 000 01]; improve the immune functions,such as increasing CD4/CD8 cell ratio[WMD = 1. 19,95% CI( 0. 24,0. 41),( P <0. 000 01) ],and increasing the number of NK cells[WMD =1. 72,95% CI( 5. 62,14. 30),( P <0. 000 01) ]. [Conclusions]The clinical effect of Shenqi Fuzheng Injection in the treatment of colorectal cancer is better than that of chemotherapy alone,but it needs more highquality RCTs to improve the level of research.

Vacuum Ultraviolet Free-Electron Laser Photoionization Mass Spectrometry of Alpha-pinene Ozonolysis

α-pinene is the most abundant monoterpene that represents an important family of volatile organic compounds.Molecular identification of key transient compounds during theα-pinene ozonolysis has been proven to be a challenging experimental target because of a large number of intermediates and products involved.Here we exploit the recently developed hybrid instruments that integrate aerosol mass spectrometry with a vacuum ultraviolet free-electron laser to study theα-pinene ozonolysis.The experiments ofα-pinene ozonolysis are performed in an indoor smog chamber,with reactor having a volume of 2 m^(3) which is made of fluorinated ethylene propylene film.Distinct mass spectral peaks provide direct experimental signatures of previously unseen compounds produced from the reaction ofα-pinene with O_(3).With the aid of quantum chemical calculations,plausible mechanisms for the formation of these new compounds are proposed.These findings provide crucial information on fundamental understanding of the initial steps ofα-pinene oxidation and the subsequent processes of new particle formation.

A wireless-communication-based measurement of gas pressure with capsule-slime sealing device

To solve the existing problems of imperfect sealing and the inaccurate measurement of gas pressure in traditional sealing,the present study builds a new model of capsule-slime sealing device based on wireless pressure gauge.The new sealing device is mainly composed of two sets of capsules,a capsule connecting piece and a slime part,measures the pressure through the wireless communication technology,and seals through chemical reaction in the capsule,which generates gas to expand the capsule and extrude the pre-stored slime.Two methods of extruding pre-stored slime are proposed:in the first method,transverse force is generated by the expansion of the capsules at both ends,pushing the capsules toward the middle through the chute and squeezing the pre-stored slime out;in the second,high-pressure gas generated in the capsules is led into the expansion tube,which is inserted into the storage tube,squeezing it and letting the slime out to complete the sealing process.Then the research studies the effect of sealing under the condition of drilling with the structure of slime storage tube.The results indicate that the maximum standing time of slime wrapped in metal net is 2 h,instead of the expected 10 d,failing to meet the sealing requirements.When the slime viscosity is 1200–3000 m Paás in the structure of slime storage tube,the best viscosity of slime is achieved and can simulate sealing the drilling hole(5–4,4–2.36,2.36–1.18,1.18–0.15 mm in diameter),as well as the gap caused by mixed sand accumulation.

The Tale of Two Cities： A Translated Novel Connecting London and Shanghai

The two seemingly unrelated cities, London and Shanghai were connected by a translated novel Xin Xi Xian Tan. LishaoJushi, the first Chinese translator, brought the Victorian novelist Bulwer-Lytton＇s Newgate novel Night and Morning to his Chinese readers. In his translation, he adopted translation skills, such as explaining, borrowing, and changing of cultural settings, to suit the Chinese readers. These skills were applied to image of women, religion, family structure, house structure and social customs as well as social systems. The purpose of his adoption of these skills was to cater for his readers＇ aesthetics, which formed the early reader-oriented translation frame. The first translated novel played an important role in Chinese literary translation and served as a spur for the East to further explore the West.

Effects of NO_(2) and SO_(2) on the secondary organic aerosol formation fromβ-pinene photooxidation

Elucidating the effects of anthropogenic pollutants on the photooxidation of biogenic volatile organic compounds is crucial to understanding the fundamental mechanisms of secondary organic aerosol(SOA)formation.Here,the impacts of NO_(2)and SO_(2)on SOA formation from the photooxidation of a representative monoterpene,β-pinene,were investigated by a number of laboratory studies.The results indicated NO_(2)enhanced the SOA mass concentrations and particle number concentrations under both low and highβ-pinene conditions.This could be rationalized that the increased O_(3)concentrations upon the NO_(x)photolysis was helpful for the generation of more amounts of O_(3)-oxidized products,which accelerated the SOA nucleation and growth.Combing with NO_(2),the promotion of the SOA yield by SO_(2)was mainly reflected in the increase of mass concentration,which might be due to the elimination of the newly formed particles by the initially formed particles.The observed low oxidation degree of SOA might be attributed to the fast growth of SOA,resulting in the uptake of less oxygenated gas-phase species onto the particle phase.The present findings have important implications for SOA formation affected by anthropogenic–biogenic interactions in the ambient atmosphere.

大连相干光源运行现状及科学应用

大连相干光源是一台基于常温直线加速器的自由电子激光装置,是我国第一台高增益自由电子激光用户装置,是世界上唯一工作在极紫外波段(50~150 nm)的自由电子激光用户装置.自2017年实现首次出光以来,大连相干光源一直保持稳定运行,科学家利用大连相干光源开展科学研究并取得了一系列重要的科研成果.本文首先介绍了大连相干光源的优异特性、运行及升级现状,围绕团簇科学、大气科学、分子光化学、能源催化、生命科学、分子激发态超快动力学领域展示大连相干光源的科学应用情况,主要内容包括基于大连相干光源发展的先进科学实验方法、取得的重要科研成果以及未来的发展方向.

Effect of power spinning and heat treatment on microstructure evolution and mechanical properties of duplex low-cost titanium alloy

The microstructural evolution and mechanical properties of low-cost Ti-5.5Al-1Fe-3.5Cr-3.2Zr-0.2Si al-loy during power spinning and after three types of heat-treatment routines(low-temperature anneal-ing,high-temperature annealing,solution and annealing)were systematically studied.An effective heat-treatment routine to fabricate high-strength and acceptable ductile as-spun Ti-5.5Al-1Fe-3.5Cr-3.2Zr-0.2Si alloy tubes was then proposed whereby the relationship between the mechanical performances and mi-crostructures was analyzed.The{0002}_(α)and{001}_(β)textures were formed after multi-pass power spin-ning.The as-spun LC-Ti alloy exhibited a good combination of strength and elongation after heat treat-ment at 550℃for 4 h,which was ascribed to the large plastic induced low-temperature spheroidization of deformedαphase and nanoscaleαprecipitation from deformedβphase.However,the elongation de-creased evidently when Zr2Si/TiCr2 participated at the interphase boundaries after heat treatment at 550℃for 8 h.In high-temperature annealing,the elongation changed nonlinearly owing to the precipitation of Zr2Si particles at triangular grain boundaries treated at 750℃for 1 h,and the spheroidization of the deformedα_(p)phase.Under solution and annealing conditions,lenticularαs would participate from the metastableβgrains,which contributed to the greatest strength albeit poor ductility.This study provides an effective guidance for the processing and application of the low-cost titanium alloy.

Evoking robust immunogenic cell death by synergistic sonodynamic therapy and glucose depletion using Au clusters/single atoms modified TiO_(2)nanosheets

Facilitated by reactive oxygen species(ROS)-involved therapies,tumor cells undergo immunogenic cell death(ICD)to stimulate long-term immunity response.However,it is hard to trigger abundant and large-scale ICD for satisfactory cancer immunotherapy.Herein,a multifunctional sonosensitizer that consists of Au single atoms and clusters anchored on TiO_(2)nanosheets(named Au_(S/C)-TiO_(2))is reported for augmented sonodynamic therapy(SDT)and glucose depletion,which ultimately induce robust ICD due to the improved ROS generation and strong endoplasmic reticulum(ER)stress.The synergy effect between Au cluster/single atom with TiO_(2)nanosheets intensifies apoptosis and ICD pathways to inhibit 80%of tumor cells through in vivo analyses.Furthermore,immune cells in vivo analyses verify the effectiveness of Au_(S/C)-TiO_(2)sonosensitizer towards the induction of antitumor immunity.This study thus reveals that simultaneous presence of ROS generation and strong ER stress can efficiently evoke a strong ICD-mediated immune response.

X-ray diffraction performance of thermally distorted crystals

The development of high-brightness X-ray free electron lasers(XFELs),such as hard X-ray self-seeding free electron lasers and XFEL oscillators(XFELOs),brings a severe challenge to the crystal monochromator due to a strong nonuniform thermal load.The distortion caused by spatial temperature gradients can severely affect the optical performance of crystals.Therefore,this paper presents a model to estimate the performance of non-uniform thermally distorted crystals.The model not only takes into account thermal strain,slope error and incident angle deviation,but also considers temperature-dependent factors such as the Debye-Waller factor and electric susceptibility.Our investigation indicates that the Debye-Waller factor reduces the height and bandwidth of rocking curves,and the impact of the electric susceptibility is tiny.The proposed model can describe the distortion of the reflectivity and transmissivity curves of nonuniform thermally loaded crystals and can be applied in the design of crystal monochromators,crystal splitters,crystal compressors and XFELOs.