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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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Tetra-detector size exclusion chromatography characterization of molecular and solution properties of

Qingbin Guo,Sheng Chang

《环境科学与工程前沿（英文）》 2017年 第11卷 第2期 doi: 10.1007/s11783-017-0922-x

摘要： Tetra-detector HPSEC was evaluated for the SMP characterization Molecular weight and intrinsic viscosity of the SMP were characterized Specific viscosity and osmotic pressure of the SMP solution were studied Approach to analyze the concentration polarization of the SMP was discussed Characterization of the molecular properties of soluble microbial products (SMP) is critical for understanding the membrane filtration and fouling mechanisms in anaerobic and aerobic membrane bioreactors (AnMBR & MBR). In this study, the distributions of the absolute molecular weight and intrinsic viscosity of SMP polysaccharides from an AnMBR were effectively determined by a high performance size exclusion chromatography (HPSEC) that was coupled with the refractive index (RI), diode array UV (DAUV), right and low angle light scattering (LS), and viscometer (Vis) detectors. Based on the tetra-detector HPSEC determined absolute molecular weights and intrinsic viscosity, a universal calibration relationship for the SMP polysaccharides was developed and the molecular conformations, average molecular weights, and hydrodynamic sizes of the SMP polysaccharides were also explored. Two factors which can be derived from the tetra-detector HPSEC analysis were proposed for the characterization of the viscous and osmotic pressure properties of the SMP polysaccharides. In addition, it was also extrapolated how to analyze the resistance characteristics of the concentration polarization layers formed in membrane filtration based on the molecular properties determined by the tetra-detector HPSEC analysis.

关键词： Soluble microbial product     Extracellular polymeric substance     Membrane bioreactor     Membrane fouling     Molecular weight     Intrinsic viscosity    

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Effects of molecular weight and concentration of carboxymethyl cellulose on morphology of hydroxyapatite

Ruiqiang LIU,Rattan LAL

《环境科学与工程前沿（英文）》 2015年 第9卷 第5期   页码 804-812 doi: 10.1007/s11783-015-0785-y

摘要： Nano-sized apatite particles (nAP) synthesized with carboxymethyl cellulose (CMC) have shown great application potentials in in situ heavy metal remediation. However, differences in CMC’s properties effects on the size of nAP produced are not well understood. In this paper, two types of CMC, with respective molecular weights (MW) of ~120000 and ~240000 Dalton or respective polymerization degrees of 500 (CMC-500) and 1050 (CMC-1050), were studied in a concentration range of 0.05%–0.5% (w/w) for nAP synthesis. Morphology of the particles was characterized with transmission electron microscopy (TEM). Results showed that 0.05% CMC-500 solution gave an average particle size of 148.7±134.9 nm, 0.25% CMC-500 solution produced particles of 21.8±20.4 nm, and, 0.5% CMC-500 solution contained particles of 15.8±7.7 nm. In comparison, 0.05% CMC-1050 solution produced nanoparticles of 6.8±3.2 nm, 0.25% CMC-1050 produced smaller nAP of 4.3±3.2 nm, and 0.5% CMC-1050 synthesized the smallest nanoparticles in this study, with an average diameter of 3.0±2.1 nm. Chemical composition of the products was identified with X-ray diffraction (XRD) as pure hydroxyapatite. Interactions between nAP and CMC were discussed with help of attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopic data. This study showed that CMC at higher concentration as well as higher MW facilitated to produce finer nanoparticles, showing that nAP size could be manipulated by selecting appropriate CMC MW and/or applying appropriate CMC concentration.

关键词： nanotechnology     nanoparticles     apatite     carboxymethyl cellulose (CMC)     particle size    

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Preparation of a permanent magnetic hypercrosslinked resin and assessment of its ability to remove organic micropollutants from drinking water

Wei WANG,Yan MA,Qing ZHOU,Chendong SHUANG,Mancheng ZHANG,Aimin LI

《环境科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 96-104 doi: 10.1007/s11783-014-0724-3

摘要： A rapid and effective method based on a novel permanent magnetic hypercrosslinked resin W150 was proposed for the removal of organic micropollutants in drinking water. W150 was prepared by suspension and post-crosslinking reaction and found to possess a high specific surface area of 1149.7 m ·g , a small particle size of 50 μm to 100 μm, and a saturation magnetization as high as 8 emu·g . W150 was used to eliminate nitrofurazone (NFZ) and oxytetracycline (OTC) from drinking water compared with commercial adsorbents XAD-4 and F400D. The adsorption kinetics of NFZ and OTC onto the three adsorbents well fitted the pseudo-second-order equation ( >0.972), and the adsorption isotherms were all well described by the Freundlich equation ( >0.851). Results showed that the reduction in adsorbent size and the enlargement in sorbent pores both accelerated adsorption. Moreover, the effect of particle size on adsorption was more significant than that of pore width. Given that the smallest particle size and the highest specific surface area were possessed by W150, it had the fastest adsorption kinetics and largest adsorption capacity for NFZ (180 mg·g ) and OTC (200 mg·g ). For the adsorbents with dominant micropores, the sorption of large-sized adsorbates decreased because of the inaccessible micropores. The solution pH and ionic strength also influenced adsorption.

关键词： permanent magnetic resin     organic micropollutant     pore size     molecular size     adsorption    

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The size distribution of airborne bacteria and human pathogenic bacteria in a commercial composting plant

《环境科学与工程前沿（英文）》 2021年 第15卷 第3期 doi: 10.1007/s11783-020-1356-4

摘要：

•Bacterial concentrations from eight stages were 104–105copies/m3.

关键词： Size distribution     Airborne bacteria     Biological diversity     Human pathogenic bacteria     Composting plants    

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Particle size distribution and shape control of Au nanoparticles used for particle gun

S. Kida, M. Ichiji, J. Watanabe, I. Hirasawa

《化学科学与工程前沿（英文）》 2013年 第7卷 第1期   页码 60-64 doi: 10.1007/s11705-013-1313-x

摘要： Au nanoparticles are expected for the media to transfer genes into plants. However, the control of particle size distribution (PSD) and shape of Au nanoparticles is too difficult to design and prepare particles with suitable quality for the gene supporting media. Reduction crystallization experiments were performed in aqueous solution in order to clarify the effect of feeding conditions such as feeding profile, feeding rate, and feeding amount on PSD and shape of Au nanoparticles. Ascorbic acid (AsA) was selected as a reducing agent because it is safe for plants. Au particles of 50 nm, 50–200 nm, and 150–400 nm were obtained in batch operation, single-jet, and double-jet, respectively. Moreover, in single-jet and double-jet, the mean size of the obtained Au particles increases with the decrease of feeding rate or the increase of feeding amount. It is concluded that PSD of Au nanoparticles can be controlled in the range of 50–400 nm by changing feeding conditions of AsA and HAuCl aqueous solution.

关键词： reduction crystallization     particle size distribution     gene transferring media    

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A better way to do small-for-size liver transplantation in rats

null

《医学前沿（英文）》 2011年 第5卷 第1期   页码 106-110 doi: 10.1007/s11684-011-0113-2

摘要：

Establishing a model for small-for-size liver transplantation is the basis for this study of partial and living donor graft liver transplantation. This study aims to explore a simpler and more effective way of establishing a 30% small-for-size liver transplantation in rats. Sprague-Dawley rats were selected as the donors and recipients. Small-for-size orthotopic liver transplantation was performed using Kamada’s two-cuff method. The donor’s liver was flushed via the abdominal aorta and hepatectomy was performed in situ. The animals were divided into three groups depending on the graft selected, with 40 pairs of rats in each group. In group I, the median lobe of the liver was used as graft; in group II, the right half of the median lobe and the right lobe were used as graft; and in group III, the median and right lobes were used as graft. In groups I and II, the bodyweights of donors were the same as those of recipients; however, in group III the bodyweights of donors were 100–120 g less than those of the recipients. The duration needed for transplantation, the 7-day survival rates, and the technical complication rates were compared among these three groups. The time required for hepatectomy was shorter in group III compared with groups I and II (8.8?±?0.7 min vs. 11.5?±?1.1 min and 10.1?±?1.0 min, P = 0.001). The cold ischemia time for the grafts, the anhepatic times, and the transplantation times for the recipients were not significantly different among the three groups. Compared with groups I and II, the incidence of bleeding, bile leakage, and inferior vena caval strictures were significantly decreased in group III (P<0.05). No significant differences between the three groups were found based on other complications after the operation (P>0.05). Group III had better 7-day survival rates and longer median survival times but the differences were not statistically significant. The method of small for donor bodyweight using the median and right lobes for grafting may be a more effective and simpler way of establishing a 30% small-for-size liver transplantation in rats, as shown by the shorter hepatectomy time and the occurrence of fewer complications after the operation.

关键词： liver transplantation     small-for-size     rats    

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Effect of Cu-ZSM-5 catalysts with different CuO particle size on selective catalytic oxidation of N,N-Dimethylformamide

《环境科学与工程前沿（英文）》 2022年 第16卷 第10期 doi: 10.1007/s11783-022-1557-0

摘要：

● A series of Cu-ZSM-5 catalysts were tested for DMF selective catalytic oxidation.

关键词： N     N-Dimethylformamide     Selective catalytic oxidation     Cu-ZSM-5     CuO particle size    

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Influence of surface cracking, anchor head profile, and anchor head size on cast-in headed anchors in

《结构与土木工程前沿（英文）》   页码 1163-1187 doi: 10.1007/s11709-023-0987-5

摘要： In this study, the concrete cone capacity, concrete cone angle, and load–displacement response of cast-in headed anchors in geopolymer concrete are explored using numerical analyses. The concrete damaged plasticity (CDP) model in ABAQUS is used to simulate the behavior of concrete substrates. The tensile behavior of anchors in geopolymer concrete is compared with that in normal concrete as well as that predicted by the linear fracture mechanics (LFM) and concrete capacity design (CCD) models. The results show that the capacity of the anchors in geopolymer concrete is 30%–40% lower than that in normal concrete. The results also indicate that the CCD model overestimates the capacity of the anchors in geopolymer concrete, whereas the LFM model provides a much more conservative prediction. The extent of the difference between the predictions by the numerical analysis and those of the above prediction models depends on the effective embedment depth of the anchor and the anchor head size. The influence of concrete surface cracking on the capacity of the anchor is shown to depend on the location of the crack and the effective embedment depth. The influence of the anchor head profile on the tensile capacity of the anchors is found to be insignificant.

关键词： cast-in anchor     concrete cone capacity     geopolymer concrete     head size     surface crack     anchor profile    

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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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Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

《能源前沿（英文）》 2011年 第5卷 第2期   页码 221-228 doi: 10.1007/s11708-011-0146-x

摘要： Surface nitrogen complex formation upon reaction of coal char with NO at 600°C was studied by X-ray photoelectron spectroscopy. Particle size had a noticeable effect on the magnitude of changes, which was observed on the surface of the coal char in the nitrogen functional group. The surface increased its -NO, pyridine-N-oxide, and -NO functional group contents with a decrease in particle size. The chemisorption processes of NO molecules on the char were simulated using the ab initio Hartree–Fock method and density functional theory. Molecular modeling was applied to determine the thermodynamics of the reactions. Mechanisms were proposed to explain the formation of the -NO, pyridine-N-oxide, and -NO functional groups at 600°C.

关键词： NO reduction     chemisorption     particle size     X-ray photoelectron spectroscopy     density functional theory (DFT)    

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Soot size distribution in lightly sooting premixed flames of benzene and toluene

Wang LIU, Jiaqi ZHAI, Baiyang LIN, He LIN, Dong HAN

《能源前沿（英文）》 2020年 第14卷 第1期   页码 18-26 doi: 10.1007/s11708-020-0663-6

摘要： The evolution of particle size distribution function (PSDF) of soot in premixed flames of benzene and toluene was studied on a burner stabilized stagnation (BSS) flame platform. The cold gas velocities were changed to hold the maximum flame temperatures of different flames approximately constant. The PSDFs of all the test flames exhibited a bimodal distribution, i.e., a small-size nucleation mode and a large-size accumulation mode. It was observed that soot nucleation and particle growth in the benzene flame were stronger than those in the toluene flame at short residence times. At longer residence times, the PSDFs of the two flames were similar, and the toluene flame showed a larger particle size distribution range and a higher particle volume fraction than the benzene flame.

关键词： premixed flame     soot     particle size distribution function     benzene     toluene    

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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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标题 作者 时间 类型 操作

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

Tetra-detector size exclusion chromatography characterization of molecular and solution properties of

Qingbin Guo,Sheng Chang

期刊论文

Effects of molecular weight and concentration of carboxymethyl cellulose on morphology of hydroxyapatite

Ruiqiang LIU,Rattan LAL

期刊论文

Preparation of a permanent magnetic hypercrosslinked resin and assessment of its ability to remove organic micropollutants from drinking water

Wei WANG,Yan MA,Qing ZHOU,Chendong SHUANG,Mancheng ZHANG,Aimin LI

期刊论文

The size distribution of airborne bacteria and human pathogenic bacteria in a commercial composting plant

期刊论文

Particle size distribution and shape control of Au nanoparticles used for particle gun

S. Kida, M. Ichiji, J. Watanabe, I. Hirasawa

期刊论文

A better way to do small-for-size liver transplantation in rats

null

期刊论文

Effect of Cu-ZSM-5 catalysts with different CuO particle size on selective catalytic oxidation of N,N-Dimethylformamide

期刊论文

Influence of surface cracking, anchor head profile, and anchor head size on cast-in headed anchors in

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

Effect of particle size on coal char----NO reaction

Xiumin JIANG, Xiangyong HUANG, Jiaxun LIU, Chaoqun ZHANG

期刊论文

Soot size distribution in lightly sooting premixed flames of benzene and toluene

Wang LIU, Jiaqi ZHAI, Baiyang LIN, He LIN, Dong HAN

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