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Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

《化学科学与工程前沿（英文）》 2021年 第15卷 第2期   页码 437-449 doi: 10.1007/s11705-020-1961-6

摘要： Metal organic frameworks (MOFs) are promising adsorbents for CO capture. Functional groups on organic linkers of MOFs play important roles in improving the CO capture ability by enhancing the CO sorption affinity. In this work, the functionalization effects on CO adsorption were systematically investigated by rationally incorporating various functional groups including –SO H, –COOH, –NH , –OH, –CN, –CH and –F into a MOF-177 template using computational methods. Asymmetries of electron density on the functionalized linkers were intensified, introducing significant enhancements of the CO adsorption ability of the modified MOF-177. In addition, three kinds of molecular interactions between CO and functional groups were analyzed and summarized in this work. Especially, our results reveal that –SO H is the best-performing functional group for CO capture in MOFs, better than the widely used –NH or –F groups. The current study provides a novel route for future MOF modification toward CO capture.

关键词： metal-organic frameworks     functional groups     CO2 capture     GCMC     DFT    

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Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium

《化学科学与工程前沿（英文）》 2023年 第17卷 第9期   页码 1221-1230 doi: 10.1007/s11705-023-2298-8

摘要： The vanadium redox flow battery with a safe and capacity-controllable large-scale energy storage system offers a new method for the sustainability. In this case, acetic acid, methane sulfonic acid, sulfonic acid, amino methane sulfonic acid, and taurine are used to overcome the low electrolyte energy density and stability limitations, as well as to investigate the effects of various organic functional groups on the vanadium redox flow battery. When compared to the pristine electrolyte (0.22 Ah, 5.0 Wh·L–1, 85.0%), the results show that taurine has the advantage of maintaining vanadium ion concentrations, discharge capacity (1.43 Ah), energy density (33.9 Wh·L–1), and energy efficiency (90.5%) even after several cycles. The acetic acid electrolyte is more conducive to the low-temperature stability of the V(II) electrolyte (177 h at −25 °C) than pristine (82 h at −2 °C). The –SO3H group, specifically the coaction of the –NH2 and –SO3H groups, improves electrolyte stability. The –NH2 and –COOH additive groups improved conductivity and electrochemical activity.

关键词： vanadium redox flow battery     functional groups     organic additives     energy density     stability    

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Distribution of phytoplankton community and its influence factors in an urban river network, East China

Ling Sun, Hui Wang, Yuanqing Kan, Shiliang Wang

《环境科学与工程前沿（英文）》 2018年 第12卷 第6期 doi: 10.1007/s11783-018-1062-7

摘要：

Effects of urban river conditions on phytoplankton community were investigated.

Nitrate utilization and hydrodynamic condition affected phytoplankton distribution.

A winter bloom was induced by abundant ammonia, total phosphorus and organic matters.

The diatoms and euglenoids dominated in an urban beheaded river ecosystem.

关键词： Phytoplankton composition     Spatiotemporal distribution     Functional groups     Nitrate nitrogen     Winter bloom    

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Unravelling the bottleneck of phosphonic acid anchoring groups aiming toward enhancing the stability

《化学科学与工程前沿（英文）》 2022年 第16卷 第7期   页码 1060-1078 doi: 10.1007/s11705-021-2117-z

摘要： Novel near-infrared sensitizers with different anchoring groups aiming toward improved stability and efficiency of dye-sensitized solar cells were synthesized. Adsorption of these dyes on the mesoporous TiO2 surface revealed the dye adsorption rate of –CH=CH–COOH (SQ-139)>–CH=C(CN)COOH (SQ-140)>–PO3H2 (SQ-143)>–CH=C(CN)PO3H2 (SQ-148)>–CH=C(CN)PO3H–C2H5 (SQ-157)>–PO3H–C2H5 (SQ-151)>–CH=CH–COOH(–PO3H2) (SQ-162). The binding strength of these dyes on mesoporous TiO2 as investigated by dye desorption studies follows SQ-162>SQ-143>SQ-148>SQ-139>SQ-157~SQ-151>SQ-140 order. The acrylic acid anchoring group was demonstrated to be an optimum functional group owing to its fast dye adsorption rate and better binding strength on TiO2 along with good photoconversion efficiency. Results of dye binding on TiO2 surface demonstrated that SQ-162 bearing double anchoring groups of phosphonic and acrylic acid exhibited>550 times stronger binding as compared to dye SQ-140 having cyanoacrylic acid anchoring group. SQ-140 exhibited the best photovoltaic performance with photon harvesting mainly in the far-red to near-infrared wavelength region having short circuit current density, open-circuit voltage and fill factor of 14.28 mA·cm–2, 0.64 V and 0.65, respectively, giving the power conversion efficiency of 5.95%. Thus, dye SQ-162 not only solved the problem of very poor efficiency of dye bearing only phosphonic acid while maintaining the extremely high binding strength opening the path for the design and development of novel near-infrared dyes with improved efficiency and stability by further increasing the π-conjugation.

关键词： anchoring groups     adsorption behaviour     dye-binding strength     squaraine dyes     dye-sensitized solar cells    

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Influence of axial load on the lateral pile groups response in cohesionless and cohesive soil

Jasim M. ABBASA,Zamri CHIK,Mohd Raihan TAHA

《结构与土木工程前沿（英文）》 2015年 第9卷 第2期   页码 176-193 doi: 10.1007/s11709-015-0289-7

摘要： The lateral response of single and group of piles under simultaneous vertical and lateral loads has been analyzed using a 3D finite element approach. The response in this assessment considered lateral pile displacement and lateral soil resistance and corresponding - curve. As a result, modified - curves for lateral single pile response were improved with respect to the influence of increasing axial load intensities. The improved plots can be used for lateral loaded pile design and to produce the group action design -multiplier curves and equations. The effect of load combination on the lateral pile group response was performed on three pile group configurations (i.e., 2×1, 2×2 and 3×2) with four pile spacings (i.e., = 2 , 4 , 6 and 8 ). As a result, design curves were developed and applied on the actual case studies and similar expected cases for assessment of pile group behavior using improved p-multiplier. A design equation was derived from predicted design curves to be used in the evaluation of the lateral pile group action taking into account the effect of axial load intensities. It was found that the group interaction effect led to reduced lateral resistance for the pile in the group relative to that for the single pile in case of pure lateral load. While, in case of simultaneous combined loads, large axial load intensities (i.e., more than 6 , where is lateral load values) will have an increase in -multiplier by approximately 100% and will consequently contribute to greater group piles capacities.

关键词： piles     pile group     spacing     configuration     combined load    

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Insight into the effect of surface carboxyl and amino groups on the adsorption of titanium dioxide for

Wenlong Zhang, Xuyang Zhao, Lin Zhang, Jinwei Zhu, Shanshan Li, Ping Hu, Jiangtao Feng, Wei Yan

《化学科学与工程前沿（英文）》 2021年 第15卷 第5期   页码 1147-1157 doi: 10.1007/s11705-020-1978-x

摘要： In this study, TiO functionalized with organic groups were prepared to study the effect of carboxyl and amino groups on the adsorption behavior of TiO for the removal of acid red G (ARG) as an anionic dye from aqueous solution. TiO was successfully modified with carboxyl and amino groups by using the hydrolysis method with oxalic acid (OAD, with two carboxyl groups), ethylenediamine (EDA, with two amino groups) and DL-alanine (DLA, with one carboxyl group and one amino group) at low temperature (65 °C) and labeled as OAD-TiO , EDA-TiO and DLA-TiO , respectively. The ARG uptake by the functionalized TiO samples was largely dependent on the functional groups. The interaction between ARG and the functional organic groups on the TiO samples plays an important role in the adsorption process, which leads to the excellent adsorption performance (higher capacity and faster adsorption rate) of the functionalized TiO samples than that of P25 (commercial TiO without modification). Furthermore, there is no obvious loss of the adsorption capacity for the functionalized TiO even after 5 adsorption-desorption cycles, which indicated the good reusability of the modified TiO samples for anionic dye removal from aqueous solution.

关键词： amino group     carboxylic group     titanium dioxide     ARG     adsorption    

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Finite element prediction on the response of non-uniformly arranged pile groups considering progressive

Qian-Qing ZHANG, Shan-Wei LIU, Ruo-Feng FENG, Jian-Gu QIAN, Chun-Yu CUI

《结构与土木工程前沿（英文）》 2020年 第14卷 第4期   页码 961-982 doi: 10.1007/s11709-020-0632-5

摘要： A uniform arrangement of individual piles is commonly adopted in the conventional pile group foundation, and basin-shaped settlement is often observed in practice. Large differential settlement of pile groups will decrease the use-safety requirements of building, even cause the whole-building tilt or collapse. To reduce differential settlement among individual piles, non-uniformly arranged pile groups can be adopted. This paper presents a finite element analysis on the response of pile groups with different layouts of individual piles in pile groups. Using the user-defined subroutine FRIC as the secondary development platform, a softening model of skin friction and a hyperbolic model of end resistance are introduced into the contact pair calculation of ABAQUS software. As to the response analysis of a single pile, the reliability of the proposed secondary development method of ABAQUS software is verified using an iterative computer program. The reinforcing effects of individual piles is then analyzed using the present finite element analysis. Furthermore, the response of non-uniformly arranged pile groups, e.g., individual piles with variable length and individual piles with variable diameter, is analyzed using the proposed numerical analysis method. Some suggestions on the layout of individual piles are proposed to reduce differential settlement and make full use of the bearing capacity of individual piles in pile groups for practical purposes.

关键词： numerical simulation     non-uniformly arranged pile groups     differential settlement     pile-soil interaction    

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Development and applications of functional gene microarrays in the analysis of the functional diversity

Zhili HE, Joy D. VAN NOSTRAND, Ye DENG, Jizhong ZHOU

《环境科学与工程前沿（英文）》 2011年 第5卷 第1期   页码 1-20 doi: 10.1007/s11783-011-0301-y

摘要： Functional gene arrays (FGAs) are a special type of microarrays containing probes for key genes involved in microbial functional processes, such as biogeochemical cycling of carbon, nitrogen, sulfur, phosphorus, and metals, biodegradation of environmental contaminants, energy processing, and stress responses. GeoChips are considered as the most comprehensive FGAs. Experimentally established probe design criteria and a computational pipeline integrating sequence retrieval, probe design and verification, array construction, data analysis, and automatic update are used to develop the GeoChip technology. GeoChip has been systematically evaluated and demonstrated to be a powerful tool for rapid, specific, sensitive, and quantitative analysis of microbial communities in a high-throughput manner. Several generations of GeoChip have been developed and applied to investigate the functional diversity, composition, structure, function, and dynamics of a variety of microbial communities from different habitats, such as water, soil, marine, bioreactor, human microbiome, and extreme ecosystems. GeoChip is able to address fundamental questions related to global change, bioenergy, bioremediation, agricultural operation, land use, human health, environmental restoration, and ecological theories and to link the microbial community structure to environmental factors and ecosystem functioning.

关键词： functional gene arrays (FGAs)     GeoChip     microbial communities     functional diversity/composition/structure     environmental factor     ecosystem functioning    

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Fluorescent probes and functional materials for biomedical applications

《化学科学与工程前沿（英文）》 2022年 第16卷 第10期   页码 1425-1437 doi: 10.1007/s11705-022-2163-1

摘要： Due to their simplicity in preparation, sensitivity and selectivity, fluorescent probes have become the analytical tool of choice in a wide range of research and industrial fields, facilitating the rapid detection of chemical substances of interest as well as the study of important physiological and pathological processes at the cellular level. In addition, many long-wavelength fluorescent probes developed have also proven applicable for in vivo biomedical applications including fluorescence-guided disease diagnosis and theranostics (e.g., fluorogenic prodrugs). Impressive progresses have been made in the development of sensing agents and materials for the detection of ions, organic small molecules, and biomacromolecules including enzymes, DNAs/RNAs, lipids, and carbohydrates that play crucial roles in biological and disease-relevant events. Here, we highlight examples of fluorescent probes and functional materials for biological applications selected from the special issues “Fluorescent Probes” and “Molecular Sensors and Logic Gates” recently published in this journal, offering insights into the future development of powerful fluorescence-based chemical tools for basic biological studies and clinical translation.

关键词： fluorescent probes     imaging     cell     biomedicine     biomolecules    

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Modeling oblique load carrying capacity of batter pile groups using neural network, random forest regression

Tanvi SINGH, Mahesh PAL, V. K. ARORA

《结构与土木工程前沿（英文）》 2019年 第13卷 第3期   页码 674-685 doi: 10.1007/s11709-018-0505-3

摘要： M5 model tree, random forest regression (RF) and neural network (NN) based modelling approaches were used to predict oblique load carrying capacity of batter pile groups using 247 laboratory experiments with smooth and rough pile groups. Pile length ( ), angle of oblique load ( ), sand density ( ), number of batter piles ( ), and number of vertical piles ( ) as input and oblique load ( ) as output was used. Results suggest improved performance by RF regression for both pile groups. M5 model tree provides simple linear relation which can be used for the prediction of oblique load for field data also. Model developed using RF regression approach with smooth pile group data was found to be in good agreement for rough piles data. NN based approach was found performing equally well with both smooth and rough piles. Sensitivity analysis using all three modelling approaches suggest angle of oblique load ( ) and number of batter pile ( ) affect the oblique load capacity for both smooth and rough pile groups.

关键词： batter piles     oblique load test     neural network     M5 model tree     random forest regression     ANOVA    

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Temporal dimension and water quality control in an emission trading scheme based on water environmental functional

Zhaoxing HAN, Zhenyao SHEN, Yongwei GONG, Qian HONG

《环境科学与工程前沿（英文）》 2011年 第5卷 第1期   页码 119-129 doi: 10.1007/s11783-011-0272-z

摘要： Emission trading is one of the most effective alternatives to controlling water pollution. Water environmental functional zone (WEFZ) is used to determine the water quality standard and identify the zone boundary for each river or reach. In this study, a new emission trading scheme was addressed based on WEFZ, accounting for both the temporal dimension and water quality control. A temporal factor of emission trading was proposed based on variations in the environmental capacity within a year by dividing the year into three periods, including high, normal, and low periods of environmental capacity. During each period, emission trading was implemented exclusively. A water quality-control scheme was suggested based on the water quality requirement in the water functional zone, in which the water quality at the downstream boundary of the zone was required to meet the water standard following auto-purification in the stream. Two methods of calculating water quality control are addressed for point-source pollution and non-point-source pollution. The calculated temporal dimension and water quality control were located in Dongxi River of the Daning Watershed in the Three Gorges Watershed. The high period was during June, July, and August, the normal period was during April, May, September, and October, and the low period was during January, February, March, November, and December. The results from the water quality calculation demonstrated that the discharge of point-source and non-point-source pollutions led to an excess of common contaminants at the downstream boundary of WEFZ. The temporal and spatial factors above should be incorporated into the emission trading scheme based on WEFZ.

关键词： emission trading     water functional zone     water quality control    

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A Study of the Functional Mechanism of Petrochemical Engineering Construction Project Management

Ji-ming Wang

《工程管理前沿（英文）》 2014年 第1卷 第2期   页码 129-139 doi: 10.15302/J-FEM-2014020

摘要： This paper, proceeding from the project construction process, the management mode and the implementation way, makes an in-depth study of the environmental characteristics and the managerial elements of petrochemical engineering construction project, revealing the inherent laws, establishing a theoretical model, and proposing a theory of the mechanisms of construction project management; and presents profound revelations found for construction project management in petrochemical engineering in seven aspects, which can play a guiding role in improving the managerial performance of petrochemical construction project. The theory established proposes that: The construction project management in petrochemical engineering is a complex systematic process, formed of 5 phases and 55 sub-processes of management, and exposed to many factors of influence; the environmental characteristics and managerial elements exercise positive impacts on managerial performance, but different factors have different impacts and act in different ways on managerial performance; the managerial elements of petrochemical engineering construction project are tiered, transferable, systematic and quantifiable, and the role of managerial elements in the managerial performance can be systematically integrated, quantitatively explained and transferred in a multi-level way.

关键词： petrochemical engineering     construction project     project management     functional mechanism    

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Microbial community and functional genes in the rhizosphere of alfalfa in crude oil-contaminated soil

Yi ZHONG, Jian WANG, Yizhi SONG, Yuting LIANG, Guanghe LI

《环境科学与工程前沿（英文）》 2012年 第6卷 第6期   页码 797-805 doi: 10.1007/s11783-012-0405-z

摘要： A rhizobox system constructed with crude oil-contaminated soil was vegetated with alfalfa ( L.) to evaluate the rhizosphere effects on the soil microbial population and functional structure, and to explore the potential mechanisms by which plants enhance the removal of crude oil in soil. During the 80-day experiment, 31.6% of oil was removed from the adjacent rhizosphere (AR); this value was 27% and 53% higher than the percentage of oil removed from the far rhizosphere (FR) and from the non-rhizosphere (NR), respectively. The populations of heterotrophic bacteria and hydrocarbon-degrading bacteria were higher in the AR and FR than in the NR. However, the removal rate of crude oil was positively correlated with the proportion of hydrocarbon-degrading bacteria in the rhizosphere. In total, 796, 731, and 379 functional genes were detected by microarray in the AR, FR, and NR, respectively. Higher proportions of functional genes related to carbon degradation and organic remediation, were found in rhizosphere soil compared with NR soil, suggesting that the rhizosphere selectively increased the abundance of these specific functional genes. The increase in water-holding capacity and decrease in pH as well as salinity of the soil all followed the order of AR>FR>NR. Canonical component analysis showed that salinity was the most important environmental factor influencing the microbial functional structure in the rhizosphere and that salinity was negatively correlated with the abundance of carbon and organic degradation genes.

关键词： crude oil-contaminated soil     phytoremediation     rhizosphere effects     rhizobox     functional genes    

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Behavioral methods for the functional assessment of hair cells in zebrafish

null

《医学前沿（英文）》 2017年 第11卷 第2期   页码 178-190 doi: 10.1007/s11684-017-0507-x

摘要：

Zebrafish is an emerging animal model for studies on auditory system. This model presents high comparability with humans, good accessibility to the hearing organ, and high throughput capacity. To better utilize this animal model, methodologies need to be used to quantify the hearing function of the zebrafish. Zebrafish displays a series of innate and robust behavior related to its auditory function. Here, we reviewed the advantage of using zebrafish in auditory research and then introduced three behavioral tests, as follows: the startle response, the vestibular-ocular reflex, and rheotaxis. These tests are discussed in terms of their physiological characteristics, up-to-date technical development, and apparatus description. Test limitation and areas to improve are also introduced. Finally, we revealed the feasibility of these applications in zebrafish behavioral assessment and their potential in the high-throughput screening on hearing-related genes and drugs.

关键词： zebrafish (Danio rerio)     behavior     auditory     startle response     vestibular-ocular reflex     rheotaxis    

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A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

《化学科学与工程前沿（英文）》 2021年 第15卷 第2期   页码 319-329 doi: 10.1007/s11705-020-1957-2

摘要： Dimethyl ether (DME) carbonylation is considered as a key step for a promising route to produce ethanol from syngas. Heteropolyacids (HPAs) are proved to be efficient catalysts for DME carbonylation. In this work, the reaction mechanism of DME carbonylation was studied theoretically by using density functional theory calculations on two typical HPA models (HPW, HSiW). The whole process consists of three stages: DME dissociative adsorption, insertion of CO into methoxyl group and formation of product methyl acetate. The activation barriers of all possible elementary steps, especially two possible paths for CO insertion were calculated to obtain the most favorable reaction mechanism and rate-limiting step. Furthermore, the effect of the acid strength of Brønsted acid sites on reactivity was studied by comparing the activation barriers over HPW and HSiW with different acid strength, which was determined by calculating the deprotonation energy, Mulliken population analyses and adsorption energies of pyridine.

关键词： dimethyl ether     carbonylation     mechanism     heteropolyacids     density functional theory    

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标题 作者 时间 类型 操作

Effects of functional groups for CO

Chenkai Gu, Yang Liu, Weizhou Wang, Jing Liu, Jianbo Hu

期刊论文

Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium

期刊论文

Distribution of phytoplankton community and its influence factors in an urban river network, East China

Ling Sun, Hui Wang, Yuanqing Kan, Shiliang Wang

期刊论文

Unravelling the bottleneck of phosphonic acid anchoring groups aiming toward enhancing the stability

期刊论文

Influence of axial load on the lateral pile groups response in cohesionless and cohesive soil

Jasim M. ABBASA,Zamri CHIK,Mohd Raihan TAHA

期刊论文

Insight into the effect of surface carboxyl and amino groups on the adsorption of titanium dioxide for

Wenlong Zhang, Xuyang Zhao, Lin Zhang, Jinwei Zhu, Shanshan Li, Ping Hu, Jiangtao Feng, Wei Yan

期刊论文

Finite element prediction on the response of non-uniformly arranged pile groups considering progressive

Qian-Qing ZHANG, Shan-Wei LIU, Ruo-Feng FENG, Jian-Gu QIAN, Chun-Yu CUI

期刊论文

Development and applications of functional gene microarrays in the analysis of the functional diversity

Zhili HE, Joy D. VAN NOSTRAND, Ye DENG, Jizhong ZHOU

期刊论文

Fluorescent probes and functional materials for biomedical applications

期刊论文

Modeling oblique load carrying capacity of batter pile groups using neural network, random forest regression

Tanvi SINGH, Mahesh PAL, V. K. ARORA

期刊论文

Temporal dimension and water quality control in an emission trading scheme based on water environmental functional

Zhaoxing HAN, Zhenyao SHEN, Yongwei GONG, Qian HONG

期刊论文

A Study of the Functional Mechanism of Petrochemical Engineering Construction Project Management

Ji-ming Wang

期刊论文

Microbial community and functional genes in the rhizosphere of alfalfa in crude oil-contaminated soil

Yi ZHONG, Jian WANG, Yizhi SONG, Yuting LIANG, Guanghe LI

期刊论文

Behavioral methods for the functional assessment of hair cells in zebrafish

null

期刊论文

A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

期刊论文