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Surface molecularly imprinted polymers for solid-phase extraction of (--)-epigallocatechin gallate from

Yunling Gao,Ying Hu,Kejian Yao

《化学科学与工程前沿（英文）》 2015年 第9卷 第4期   页码 467-478 doi: 10.1007/s11705-015-1526-2

摘要： Surface molecularly imprinted polymers (SMIPs) have been synthesized to selectively determine (−)-epigallocatechin gallate in aqueous media. SMIPs were prepared using a surface grafting copolymerization method on a functionalized silica gel modified with -cyclodextrin and vinyl groups. The morphology and composition of the SMIPs were investigated by scanning electron microscopy, Fourier transform-infrared spectroscopy and thermogravimetric analysis. In addition, the molecular binding capacity, recognition properties and selectivity of the SMIPs were evaluated. The imprinted polymers were found to have a highly specific recognition and binding capacity for (−)-epigallocatechin gallate in aqueous media which is the result of the hydrophobic properties of the -cyclodextrin and the hydrogen-bonding interactions of methacrylic acid. The SMIPs were successfully employed as solid-phase extraction adsorbents prior to the HPLC determination of (−)-epigallocatechin gallate in toothpaste. The HPLC analysis had a linear dynamic range of 0.5–50.0 µg?mL with a correlation coefficient of 0.9998 and the recoveries ranged from 89.4% to 97.0% with relative standard deviations less than 4.8%. The limit of detection and limit of quantification were 0.17 and 0.33 µg?mL , respectively. The method provides a promising approach for the preparation of selective materials for the purification and determination of complex samples.

关键词： β-cyclodextrin     (−)-epigallocatechin gallate     surface molecular imprinting     solid-phase extraction    

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Comparison between two commercial uranium resins and a uranyl sulphate imprinted resin based on self-assembling MIT

LIU Yaochi, XU Wei, XU Weijian, LIU Hanmao, ZHANG Xiaowen

《化学科学与工程前沿（英文）》 2007年 第1卷 第4期   页码 327-331 doi: 10.1007/s11705-007-0059-8

摘要： In recent years, resins prepared via molecular imprinting technology have received considerable attention owing to their recognition and selective adsorption. This paper deals with the comparative investigation between a uranyl sulphate imprinted ion-exchange based on self-assembling molecular imprinting technology and two kinds of commercial uranium resins (the medium pore resin D263 and strong base resin 201×7). The studies were focused on their kinetics performance, adaptability toward pH, and performance of saturation and elution in laboratory-scale column. The results show that the imprinted ion exchange resin has the fast kinetics, high adaptability toward pH, and good adsorption and elution performance.

关键词： saturation     molecular imprinting     imprinting technology     adaptability     commercial    

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Ionically Imprinting-Based Copper (Ⅱ) Label-Free Detection for Preventing Hearing Loss Article

Huan Wang, Hui Zhang, Xiaoli Zhang, Hong Chen, Ling Lu, Renjie Chai

《工程（英文）》 doi: 10.1016/j.eng.2023.09.001

摘要：

Copper is a microelement with important physiological functions in the body. However, the excess copper ion (Cu2+) may cause severe health problems, such as hair cell apoptosis and the resultant hearing loss. Therefore, the assay of Cu2+ is important. We integrate ionic imprinting technology (IIT) and structurally colored hydrogel beads to prepare chitosan-based ionically imprinted hydrogel beads (IIHBs) as a low-cost and high-specificity platform for Cu2+ detection. The IIHBs have a macroporous microstructure, uniform size, vivid structural color, and magnetic responsiveness. When incubated in solution, IIHBs recognize Cu2+ and exhibit a reflective peak change, thereby achieving label-free detection. In addition, benefiting from the IIT, the IIHBs display good specificity and selectivity and have an imprinting factor of 19.14 at 100 lmol∙L–1. These features indicated that the developed IIHBs are promising candidates for Cu2+ detection, particularly for the prevention of hearing loss.

关键词： Structural color     Microfluidics Ionic imprinting     Label-free detection     Hearing loss    

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parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular

Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN

《结构与土木工程前沿（英文）》 2020年 第14卷 第1期   页码 109-122 doi: 10.1007/s11709-019-0579-6

摘要： The thermodynamic property of asphalt binder is changed by the addition of crumb rubber, which in turn influences the self-healing property as well as the cohesion and adhesion within the asphalt-aggregate system. This study investigated the self-healing and interface properties of crumb rubber modified asphalt (CRMA) using thermodynamic parameters based on the molecular simulation approach. The molecular models of CRMA were built with representative structures of the virgin asphalt and the crumb rubber. The aggregate was represented by SiO and Al O crystals. The self-healing capability was evaluated with the thermodynamic parameter wetting time, work of cohesion and diffusivity. The interface properties were evaluated by characterizing the adhesion capability, the debonding potential and the moisture susceptibility of the asphalt-aggregate interface. The self-healing capability of CRMA is found to decrease as the rubber content increases. The asphalt-Al O interface with higher rubber content has stronger adhesion and moisture stability. But the influence of crumb rubber on the interfacial properties of asphalt-SiO interface has no statistical significance. Comparing with the interfacial properties of the asphalt-SiO interface, the asphalt-Al O interface is found to have a stronger adhesion but a worse moisture susceptibility for its enormous thermodynamic potential for water to displace the asphalt binder.

关键词： crumb rubber modified asphalt     surface free energy     self-healing     interface properties     molecular dynamics simulation    

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Selective removal of Cu(II) from contaminated water using molecularly imprinted polymer

QI Jingyao, LI Xin, LI Ying, ZHU Jianhua, QIANG Liangsheng

《化学科学与工程前沿（英文）》 2008年 第2卷 第1期   页码 109-114 doi: 10.1007/s11705-008-0019-y

摘要： A synthetic molecularly imprinted polymer (MIP) was prepared by noncovalent imprinting technique for the selective removal of Cu from aqueous solutions. In the preparation of imprinted polymer, Cu was used as the template, oleic acid as the functional monomer and divinylbenzene as the cross-linker. The surface morphologies and characteristics of the MIP were determined by BET, scanning electron microscopy (SEM), FTIR and energy dispersive X-ray spectrometer (EDS). The proper adsorption and selective recognition ability of the MIP were studied by an equilibrium-adsorption method. In general, the removal efficiency of Cu increased rapidly with pH from 2 to 7 and decreased at a pH 8. The removal efficiency of Cu increased with temperature from 25°C to 50°C. Competitive adsorption studies showed that the coexisting cations have no obvious influence on the adsorption of Cu. In addition, the variation in the adsorption ability of the MIP that was repeatedly used was investigated, and it showed excellent reproducibility.

关键词： synthetic     divinylbenzene     noncovalent imprinting     imprinting technique     temperature    

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A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

《能源前沿（英文）》 2007年 第1卷 第1期   页码 101-104 doi: 10.1007/s11708-007-0011-0

摘要： The adsorption of mercury and mercury chloride on a CaO(001) surface was investigated by the density functional theory (DFT) by using CaO cluster embedded in an electrostatic field represented by 178 point charges at the crystal CaO lattice positions. For the mercury molecular axis normal to the surface, the mercury can only coordinate to the O anion and has a very weak binding energy of 19.649 kJ/mol. When the mercury chloride molecular axis is vertical to the surface, the Cl atom coordinates to the Ca cation and has a binding energy of 23.699 kJ/mol. When the mercury chloride molecular axis is parallel to the surface, the Hg atom coordinates to the O anion and has a binding energy of 87.829 kJ/mol, which means that the parallel geometry is more stable than the vertical one. The present calculations show that CaO injection could substantially reduce gaseous mercury chloride, but have no apparent effect on the mercury, which is compatible with the available experimental results. This research will provide valuable information for optimizing and selecting a sorbent for the trace element in flue gas.

关键词： mercury chloride     mercury molecular     surface     cluster     electrostatic    

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年 第16卷 第1期   页码 1-3 doi: 10.1007/s11705-021-2134-y

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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Progress on molecular biomarkers and classification of malignant gliomas

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 150-156 doi: 10.1007/s11684-013-0267-1

摘要：

Gliomas are the most common primary intracranial tumors in adults. Anaplastic gliomas (WHO grade III) and glioblastomas (WHO grade IV) represent the major groups of malignant gliomas in the brain. Several diagnostic, predictive, and prognostic biomarkers for malignant gliomas have been reported over the last few decades, and these markers have made great contributions to the accuracy of diagnosis, therapeutic decision making, and prognosis of patients. However, heterogeneity in patient outcomes may still be observed, which highlights the insufficiency of a classification system based purely on histopathology. Great efforts have been made to incorporate new information about the molecular landscape of gliomas into novel classifications that may potentially guide treatment. In this review, we summarize three distinctive biomarkers, three most commonly altered pathways, and three classifications based on microarray data in malignant gliomas.

关键词： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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Molecular classification and molecular targeted therapy of cancer

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 147-149 doi: 10.1007/s11684-013-0274-2

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分子电子学的发展 Review

Paven Thomas Mathew, 房丰洲

《工程（英文）》 2018年 第4卷 第6期   页码 760-771 doi: 10.1016/j.eng.2018.11.001

摘要：

分子电子学（moletronics）是用分子作为单元对分子电子学器件进行装配。这是一个包含物理、化学、材料科学及工程等学科的多学科交叉领域。分子电子学致力于使硅元件尺寸进一步减小。科学家已经在等效分子器件方面进行了诸多探索性研究。分子电子学在电子以及光子应用中逐渐产生影响，如导电聚合物、光色材料、有机超导体、电致变色材料等。为了满足减小硅片尺寸的需求，研究人员有必要将这种新型技术引入到分子层面。虽然分子层面仪器的实验验证和建模分析是一项艰巨的任务，但分子电子学领域依然出现了突破性进展。本文将对不同分子器件和潜在的适用于不同器件的分子应用结合起来进行讨论，如分子晶体管、分子二极管、分子电容、分子导线和分子绝缘体等。本文简要讨论未来的发展趋势以及介绍各种基于石墨烯已取得一定研究成果的分子仪器。

关键词： 分子电子学     分子晶体管     分子二极管     分子电容器     分子导线     石墨烯    

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 250-256 doi: 10.1007/s11705-009-0281-7

摘要： Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55–0.70 nm in vacuum and 0.60–0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum.

关键词： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

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Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

《化学科学与工程前沿（英文）》 2023年 第18卷 第1期 doi: 10.1007/s11705-023-2375-z

摘要： Decalin is considered as an important compound of high-energy-density endothermic fuel, which is an ideal on-board coolant for thermal management of advanced aircraft. However, decalin contains two isomers with a tunable composition, and their effects on the pyrolysis performance, such as the heat sink and coking tendency have not been demonstrated. Herein, we investigated the pyrolysis of decalin isomers, i.e., cis-decalin, trans-decalin and their mixtures (denoted as mix-decalin), in order to clarify the effects of the cis-/trans-structures on the pyrolysis performance of decalin fuels. The pyrolysis results confirmed that conversion of the tested fuels (600–725 °C, 4 MPa) decreased in the order cis-decalin > mix-decalin > trans-decalin. Detailed analyses of the pyrolysis products were used to compare the product distributions from cis-decalin, mix-decalin and trans-decalin, and the yields of some typical components (such as cyclohexene, 1-methylcyclohexene, benzene and toluene) showed significant differences, which could be ascribed to deeper cracking of cis-decalin. Additionally, the heat sinks and coking tendencies of the decalins decreased in the order cis-decalin > mix-decalin > trans-decalin. This work demonstrates the relationship between the cis/trans structures and the pyrolysis performance of decalin, which provides a better understanding of the structure-activity relationships of endothermic hydrocarbon fuels.

关键词： endothermic fuel     decalin     pyrolysis     heat sink     molecular structure    

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Enhanced dewatering characteristics of waste activated sludge with Fenton pretreatment: effectiveness and statistical optimization

Guangyin ZHEN, Xueqin LU, Baoying WANG, Youcai ZHAO, Xiaoli CHAI, Dongjie NIU, Tiantao ZHAO

《环境科学与工程前沿（英文）》 2014年 第8卷 第2期   页码 267-276 doi: 10.1007/s11783-013-0530-3

摘要： In this work, the enhanced dewaterabing characteristics of waste activated sludge using Fenton pretreatment was investigated in terms of effectiveness and statistical optimization. Response surface method (RSM) and central composite design (CCD) were applied to evaluate and optimize the effectiveness of important operational parameters, i.e., H O concentrations, Fe concentrations and initial pH values. A significant quadratic polynomial model was obtained ( 0.9189) with capillary suction time (CST) reduction efficiency as the response. Numerical optimization based on desirability function was carried out. The optimum values for H O , Fe , and initial pH were found to be 178 mg·g VSS (volatile suspended solids), 211 mg·g VSS and 3.8, respectively, at which CST reduction efficiency of 98.25% could be achieved. This complied well with those predicted by the established polynomial model. The results indicate that Fenton pretreatment is an effective technique for advanced waste activated sludge dewatering. The enhancement of sludge dewaterability by Fenton’s reagent lies in the migration of sludge bound water due to the disintegration of sludge flocs and microbial cells lysis.

关键词： Fenton pretreatment     response surface methodology (RSM)     capillary suction time (CST)     dewaterabilty     molecular weight distribution    

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Review: Tip-based vibrational spectroscopy for nanoscale analysis of emerging energy materials

Amun JARZEMBSKI, Cedric SHASKEY, Keunhan PARK

《能源前沿（英文）》 2018年 第12卷 第1期   页码 43-71 doi: 10.1007/s11708-018-0524-8

摘要： Vibrational spectroscopy is one of the key instrumentations that provide non-invasive investigation of structural and chemical composition for both organic and inorganic materials. However, diffraction of light fundamentally limits the spatial resolution of far-field vibrational spectroscopy to roughly half the wavelength. In this article, we thoroughly review the integration of atomic force microscopy (AFM) with vibrational spectroscopy to enable the nanoscale characterization of emerging energy materials, which has not been possible with far-field optical techniques. The discussed methods utilize the AFM tip as a nanoscopic tool to extract spatially resolved electronic or molecular vibrational resonance spectra of a sample illuminated by a visible or infrared (IR) light source. The absorption of light by electrons or individual functional groups within molecules leads to changes in the sample’s thermal response, optical scattering, and atomic force interactions, all of which can be readily probed by an AFM tip. For example, photothermal induced resonance (PTIR) spectroscopy methods measure a sample’s local thermal expansion or temperature rise. Therefore, they use the AFM tip as a thermal detector to directly relate absorbed IR light to the thermal response of a sample. Optical scattering methods based on scanning near-field optical microscopy (SNOM) correlate the spectrum of scattered near-field light with molecular vibrational modes. More recently, photo-induced force microscopy (PiFM) has been developed to measure the change of the optical force gradient due to the light absorption by molecular vibrational resonances using AFM’s superb sensitivity in detecting tip-sample force interactions. Such recent efforts successfully breech the diffraction limit of light to provide nanoscale spatial resolution of vibrational spectroscopy, which will become a critical technique for characterizing novel energy materials.

关键词： vibrational spectroscopy     atomic force microscopy     photo-thermal induced resonance     scanning near-field optical microscopy     tip-enhanced Raman spectroscopy     photo-induced force microscopy     molecular resonances     surface phonon polaritons     energy materials    

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标题 作者 时间 类型 操作

Surface molecularly imprinted polymers for solid-phase extraction of (--)-epigallocatechin gallate from

Yunling Gao,Ying Hu,Kejian Yao

期刊论文

Comparison between two commercial uranium resins and a uranyl sulphate imprinted resin based on self-assembling MIT

LIU Yaochi, XU Wei, XU Weijian, LIU Hanmao, ZHANG Xiaowen

期刊论文

Ionically Imprinting-Based Copper (Ⅱ) Label-Free Detection for Preventing Hearing Loss

Huan Wang, Hui Zhang, Xiaoli Zhang, Hong Chen, Ling Lu, Renjie Chai

期刊论文

parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular

Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN

期刊论文

Selective removal of Cu(II) from contaminated water using molecularly imprinted polymer

QI Jingyao, LI Xin, LI Ying, ZHU Jianhua, QIANG Liangsheng

期刊论文

A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

期刊论文

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

期刊论文

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

期刊论文

Progress on molecular biomarkers and classification of malignant gliomas

null

期刊论文

Molecular classification and molecular targeted therapy of cancer

null

期刊论文

分子电子学的发展

Paven Thomas Mathew, 房丰洲

期刊论文

Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

期刊论文

Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

期刊论文

Enhanced dewatering characteristics of waste activated sludge with Fenton pretreatment: effectiveness and statistical optimization

Guangyin ZHEN, Xueqin LU, Baoying WANG, Youcai ZHAO, Xiaoli CHAI, Dongjie NIU, Tiantao ZHAO

期刊论文

Review: Tip-based vibrational spectroscopy for nanoscale analysis of emerging energy materials

Amun JARZEMBSKI, Cedric SHASKEY, Keunhan PARK

期刊论文