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基于密度泛函理论研究聚醚类破乳剂的构效关系
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作者 何海峰 孙立梅 +4 位作者 杨风斌 刘凌枫 王刚 于滨 吴达 《日用化学工业(中英文)》 CAS 北大核心 2024年第5期499-506,共8页
油田采出液处理工艺中化学破乳剂的使用能够大大提升工作效率并且节约成本,其中聚醚类破乳剂的应用最为广泛,研究聚醚类破乳剂的构效关系对于新型破乳剂的研发及应用至关重要。本文首先对几种聚醚类破乳剂和反相破乳剂的破乳效果进行了... 油田采出液处理工艺中化学破乳剂的使用能够大大提升工作效率并且节约成本,其中聚醚类破乳剂的应用最为广泛,研究聚醚类破乳剂的构效关系对于新型破乳剂的研发及应用至关重要。本文首先对几种聚醚类破乳剂和反相破乳剂的破乳效果进行了评价和比较,然后根据沥青质分子的结构特点及现有聚醚类破乳剂和反相破乳剂的类型,选取了相应的模型分子,通过密度泛函理论(DFT)中B3LYP/6-31G基组得到其最优分子几何构型和静电势分布图,并利用泛函M062X/6-31G基组计算了聚醚类破乳剂模型分子分别与沥青质模型分子和水分子之间的相互作用能。结合聚醚类破乳剂和反相破乳剂的破乳性能评价结果,进而分析了聚醚类破乳剂的构效关系。结果表明,由理论化学计算结果所推测的破乳剂的破乳性能差异与其实际破乳效果相一致:具有支状结构、聚合度较高的聚醚类破乳剂的效果优于线型结构、聚合度较低的聚醚类破乳剂;酚醛树脂聚醚的破乳效果优于酚胺树脂聚醚,而反相破乳剂中则是多元醇聚醚类反相破乳剂的效果较优。该工作的开展表明采用密度泛函理论进行破乳剂的构效关系研究是可行的,能够为未来新型破乳剂的制备及选用奠定重要的理论基础和提供参考依据。 展开更多
关键词 原油 破乳剂 聚醚 密度泛函理论 构效关系
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CeO_(2)修饰Ni_(3)S_(2)纳米片用于高效电催化析氧 被引量:7
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作者 吴倩 高庆平 +6 位作者 孙丽梅 郭焕美 台夕市 李丹 刘莉 凌崇益 孙旭平 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第3期482-489,共8页
电化学水分解制氢作为重要的生产氢能的新能源技术,包括氢气析出反应(HER)和氧气析出反应(OER).然而,OER进行的是多步电子转移过程,动力学过程缓慢且过电位高,严重制约了电解水制氢的发展.因此开发低成本、高效稳定的非贵金属催化剂替... 电化学水分解制氢作为重要的生产氢能的新能源技术,包括氢气析出反应(HER)和氧气析出反应(OER).然而,OER进行的是多步电子转移过程,动力学过程缓慢且过电位高,严重制约了电解水制氢的发展.因此开发低成本、高效稳定的非贵金属催化剂替代贵金属催化剂(RuO2,IrO2)来降低过电位,减少能源消耗十分必要.Ni_(3)S_(2)由于其高导电性、高活性、低成本等优点,具有作为贵金属催化剂替代品的广阔应用前景,但其OER性能仍需进一步提高.对已有的有效OER催化剂进行表界面调控是提高催化剂性能的一种有效策略.CeO_(2)中的Ce3+和Ce4+价态之间可以灵活过渡,使其具有良好的电子/离子导电性、可逆的表面氧离子交换和较高的储氧能力.CeO_(2)的多价性使其有机会与其它基质产生强烈的电子相互作用,良好的电子/离子导电性和较高的储氧能力是提高催化剂析氧活性的有利因素.因此,用CeO_(2)对Ni_(3)S_(2)进行修饰是提高其析氧活性的有效途径.基于此,本文运用水热和电沉积相结合的方法将CeO_(2)修饰到Ni_(3)S_(2)纳米片上,制备得到生长于泡沫镍上的Ni_(3)S_(2)-CeO_(2)纳米片阵列(Ni_(3)S_(2)-CeO_(2)/NF),并运用X射线粉末衍射(XRD)、扫描电镜(SEM)、透射电镜(TEM)、X射线光电子能谱(XPS)等手段进行了表征,以三电极系统测试了其电催化析氧性能及稳定性,并通过密度泛函理论计算进行了验证.XRD结果表明,复合材料中确实存在Ni_(3)S_(2)和CeO_(2).通过SEM发现,泡沫镍基底上均匀分布着Ni_(3)S_(2)纳米片阵列;电沉积CeO_(2)后,Ni_(3)S_(2)-CeO_(2)仍保持其纳米片特性,但表面变得粗糙.Ni_(3)S_(2)-CeO_(2)的TEM结果也证实了纳米片结构的形成,高分辨率TEM图像清晰的显示出Ni_(3)S_(2)和CeO_(2)之间具有明显的界面.XPS结果表明,Ni_(3)S_(2)-CeO_(2)的Ni 2p的结合能与Ni_(3)S_(2)相比出现负位移.与纯CeO_(2)的Ce 3d谱图相比,Ni_(3)S_(2)-CeO_(2)杂化体系中Ce4+的比例明显增加,表明Ce的价态发生了重排,部分电子转移给了Ni元素.这些结果均说明Ni_(3)S_(2)与CeO_(2)之间存在着较强的电子相互作用.相应的电催化测试结果显示,在1.0 M KOH中,当电流密度达到20 mA cm^(–2)时,Ni_(3)S_(2)/NF需提供356 mV的过电位,Ni_(3)S_(2)-CeO_(2)/NF只需264 mV的过电位,仅次于RuO2/NF.而且,Ni_(3)S_(2)-CeO_(2)/NF在中性条件下也显示出了较理想的析氧活性.Ni_(3)S_(2)-CeO_(2)/NF的Tafel斜率明显低于CeO_(2)/NF和Ni_(3)S_(2)/NF,表明其具有良好的OER反应动力学.循环伏安法和计时电位法结果均表明,Ni_(3)S_(2)-CeO_(2)/NF具有良好的电化学稳定性.电化学阻抗谱测试结果表明,与Ni_(3)S_(2)/NF和CeO_(2)/NF相比,Ni_(3)S_(2)-CeO_(2)/NF明显具有更小的半圆直径,说明其电荷转移阻抗更小,进一步表明CeO_(2)的修饰有助于催化过程中电子的快速转移.在非法拉第区域的循环伏安扫描曲线以及拟合扫描速度对电容电流曲线结果显示,Ni_(3)S_(2)-CeO_(2)/NF的最大电容值大于CeO_(2)/NF和Ni_(3)S_(2)/NF,表明其暴露了更多的活性位点,具有更大的电化学活性表面积;而且,Ni_(3)S_(2)-CeO_(2)/NF在400和500 mV时的电催化析氧转换频率明显高于Ni_(3)S_(2)/NF和CeO_(2)/NF,进一步说明Ni_(3)S_(2)-CeO_(2)/NF具有更高的本征催化活性.密度泛函理论计算表明,由于^(*)OH,^(*)O和^(*)OOH与Ni_(3)S_(2)-CeO_(2)中的Ni和Ce原子相互作用的存在,使得反应中间产物与Ni_(3)S_(2)-CeO_(2)之间的结合强度较纯Ni_(3)S_(2)或CeO_(2)强,使其显示出了更高的OER性能.在经过24 h连续电解后,SEM和TEM结果均表明,Ni_(3)S_(2)-CeO_(2)/NF材料仍保持了其纳米片形貌.稳定性测试后的XPS结果表明,Ni 2p对应的峰强度降低,而与氧化镍物种对应的峰强度增强;S元素在Ni_(3)S_(2)-CeO_(2)表面的信号强度明显降低.根据文献报道,在强烈的氧化环境下,过渡金属硫化物会部分转化为氧化物或氢氧化物,这通常被认为是OER过程的实际催化物种. 展开更多
关键词 Ni_(3)S_(2)-CeO_(2)纳米片 氧析出反应 碱性条件 密度泛函理论计算
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Adaptability of Polymer-Containing Sewage Corrosion Inhibitor
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作者 limei sun Chunxi Gao +2 位作者 Wenmiao Gao Jie Cui Jianhua Xu 《Journal of Materials Science and Chemical Engineering》 2018年第7期70-80,共11页
The polymer content in the produced water from Tuoliu Station is about 20 mg/L. Cationic imidazoline-type corrosion inhibitor is used to corrosion control of sewage. The corrosion inhibitor can react with the negative... The polymer content in the produced water from Tuoliu Station is about 20 mg/L. Cationic imidazoline-type corrosion inhibitor is used to corrosion control of sewage. The corrosion inhibitor can react with the negatively charged materials such as anionic polymer and suspended substance by adsorption and merging to form complex aggregates, so that the suspended solids content increases, resulting in suspended solids content of exported sewage has been high. So a new type of non-ionic corrosion inhibitor has been developed and field trials have been performed. The results show that non-ionic corrosion inhibitor can effectively reduce the suspended solids content of wastewater while ensuring the corrosion rate of wastewater. 展开更多
关键词 Polymer-Containing SEWAGE Suspended Solids IMIDAZOLINE CORROSION INHIBITOR Non-Ionic CORROSION INHIBITOR Strata Deficiency
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An Outbreak of Serogroup Y Meningococcal Meningitis in a Private Secondary Vocational School-Guangzhou City,Guangdong Province,China,2023
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作者 Xiang Zeng Qing He +9 位作者 Yilan Li Yong Zhou Xiaoping Shao Pei Hu Jian Liang Yudan Song Chao Ma Lijie Zhang limei sun Lei Luo 《China CDC weekly》 SCIE CSCD 2024年第12期242-246,I0005,共6页
What is already known about this topic?The inclusion of meningococcal vaccines in the National Immunization Program(NIP)over several years has significantly reduced the incidence of meningococcal meningitis in China t... What is already known about this topic?The inclusion of meningococcal vaccines in the National Immunization Program(NIP)over several years has significantly reduced the incidence of meningococcal meningitis in China to historic lows.Worldwide,there has been a diversification of meningococcal serogroups,leading to a shift in dominant serogroups in China from serogroup A to serogroups C and B,accompanied by a rise in reports of serogroups Y and W.What is added by this report?An outbreak of serogroup Y Neisseria meningitidis(Nm)in a secondary vocational school involved a single confirmed severe case and 24 individuals with laboratory-confirmed Nm carriage.Epidemiological investigation revealed that the outbreak was localized to the classroom of the confirmed case.Prolonged close contact within a confined space was identified as a significant risk factor for Nm transmission.The genotype sequence identified was type 1655(ST-1655),which is categorized under clonal complex 23(CC-23)and bears resemblance to 8 previously confirmed cases of serogroup Y meningococcal meningitis within Guangdong Province.This suggests that serogroup Y infections continue to sporadically emerge and have become prevalent strains.What are the implications for public health practice?This outbreak underscores the critical need to enhance surveillance of meningococcal serogroups and population carrier,and advocate for vaccination with MenY-containing vaccines. 展开更多
关键词 BREAK Secondary GUANGDONG
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Seroprevalence of human enterovirus A71 in Guangzhou,China,2019-2021 被引量:1
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作者 Huimin Lian Huimin Jianng +10 位作者 Lina Yi Jing sun Huaping Xie Ming Qiu limei sun Huifang Lin Mingda Yang Lin Qu Haiyi Yang Jing Lu Hanri Zeng 《Biosafety and Health》 CAS CSCD 2023年第3期168-173,共6页
Enterovirus A71 (EV-A71) is a significant hand-foot-mouth disease (HFMD) etiology. The inactivated EV-A71 vaccines were approved in China in 2016. However, the seroprevalence of EV-A71 after the vaccine application an... Enterovirus A71 (EV-A71) is a significant hand-foot-mouth disease (HFMD) etiology. The inactivated EV-A71 vaccines were approved in China in 2016. However, the seroprevalence of EV-A71 after the vaccine application and its potential association with the EV-A71 epidemic in the population are rarely studied. In this study, we analyzed the incidence of EV-A71 infection and seroepidemiology in Guangzhou City, China. From 2019 to 2021, 167,920 clinically confirmed HFMD cases were reported in Guangzhou. In 6,868 enterovirus-positive samples, Coxsackievirus A6 and Coxsackievirus A16 were dominant genotypes, and only 3 EV-A71-positive samples were detected, highlighting the deficient epidemic activity of EV-A71. Microneutralization assay was performed on 1,000 representative serum samples. Notably, the seroprevalence and geometric mean titer (GMT) decreased significantly in 2020, and that in the < 3-year age group were increased and even higher than that in 3–5-year age group in 2019 and 2021, which was contrary to our previous surveillance result and other studies in Guangzhou. Furthermore, a moderate decline of GMT level was observed following the vaccination, but the seropositive serums were still detected for 49 months after second immunization, suggesting the long-term persistence of the immunity. Our seroepidemiology study revealed relatively higher neutralizing antibody activity in the susceptible population after the EV-A71 vaccine was adopted in 2016 in Guangzhou. It may be one of the reasons for the lower epidemic activity of EV-A71 in Guangzhou from 2019 to 2021. 展开更多
关键词 Enterovirus A71 VACCINE SEROEPIDEMIOLOGY
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The effect of classroom wall color on learning performance: A virtual reality experiment 被引量:2
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作者 Chao Liu Yalin Zhang +3 位作者 limei sun Weijun Gao Qiuyun Zang Jiaxin Li 《Building Simulation》 SCIE EI CSCD 2022年第12期2019-2030,共12页
The wall color has the certain impact on the learning performance of college students in the classroom.To find the suitable wall color to improve the learning performance,this study used the virtual reality(VR)technol... The wall color has the certain impact on the learning performance of college students in the classroom.To find the suitable wall color to improve the learning performance,this study used the virtual reality(VR)technology to build five virtual classrooms with yellow,red,white,blue,and green walls,while the subjective evaluation and objective physiological indicators of college students were collected.The subjective survey showed the cold-colored walls such as blue and green had the highest levels of relaxation and pleasure,while the warm-colored walls such as yellow and red had the better attention and learning performance.And the white-walled classroom had the lowest subjective evaluation and the worst learning performance,but the white wall was widely used in the present class room.Physiological test results showed the yellow wall had the higher HRV-nLF/nHF and low-β&high-βfrequencies in the FP2 channel in the frontal,but the white wall had the lowest scores.Moreover,the correlation analysis had confirmed electroencephalography(EEG)and electrocardiogram(ECG)indicators could be employed to evaluate the learning performance.These findings provide an effective reference for the spatial design of university classrooms and a basis for the study of physiological indicators. 展开更多
关键词 learning performance COLOR virtual reality ELECTROENCEPHALOGRAPHY university classroom
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When and How to Adjust Non-Pharmacological Interventions Concurrent with Booster Vaccinations Against COVID-19—Guangdong,China,2022
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作者 Guanhao He Fangfang Zeng +19 位作者 Jianpeng Xiao Jianguo Zhao Tao Liu Jianxiong Hu Sicong Zhang Ziqiang Lin Huaiping Zhu Dan Liu Min Kang Haojie Zhong Yan Li limei sun Yuwei Yang Zhixing Li Zuhua Rong Weilin Zeng Xing Li Zhihua Zhu Xiaofeng Liang Wenjun Ma 《China CDC weekly》 2022年第10期199-206,I0002-I0012,共19页
Introduction:With the large-scale roll-out of the coronavirus disease 2019(COVID-19)booster vaccination effort(a vaccine dose given 6 months after completing primary vaccination)in China,we explore when and how China ... Introduction:With the large-scale roll-out of the coronavirus disease 2019(COVID-19)booster vaccination effort(a vaccine dose given 6 months after completing primary vaccination)in China,we explore when and how China could lift non-pharmacological interventions(NPIs)against COVID-19 in 2022.Methods:Using a modified susceptible-infectiousrecovered(SIR)mathematical model,we projected the COVID-19 epidemic situation and required medical resources in Guangdong Province,China.Results:If the number of people entering from overseas recovers to 20%of the number in 2019,the epidemic in 2022 could be controlled at a low level by a containment(215 local cases)or suppression strategy(1,397 local cases).A mitigation strategy would lead to 21,722 local cases.A coexistence strategy would lead to a large epidemic with 6,850,083 local cases that would overwhelm Guangdong’s medical system.With 50%or 100%recovery of the 2019 level of travelers from overseas,the epidemic could also be controlled with containment or suppression,but enormous resources,including more hotel rooms for border quarantine,will be required.However,coexistence would lead to an uncontrollable epidemic with 12,922,032 local cases.Discussion:With booster vaccinations,the number of travelers from overseas could increase slightly in 2022,but a suppression strategy would need to be maintained to ensure a controllable epidemic. 展开更多
关键词 maintained GUANGDONG OVERSEAS
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