JOURNAL OF CHEMICAL THERMODYNAMICS
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2022
·
IF 3.269
Pengshuai Zhang,Ruping Ge,Chunxia Jin,Jixiu Deng,Feiyang Dai,Yameng Wan,Beibei Zhang,Shuwei Yu,Xing Li,En Zhang,Lan Zhang,Lu Zhang
The mole fraction solubility of 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethenone (1-HPE) in twelve mono-solvent systems namely “2-methoxyethanol (2-ME), methanol (MeOH), ethanol (EtOH), butan-1-ol ( n -BuOH), 2-propoxyethanol (2-PE), propan-2-ol ( i -PrOH), 2-methylpropan-1-ol ( i -BuOH), Acetonitrile (MeCN), ethane-1,2-diol (EG), 2-ethoxyethanol (2-EE), propan-1-ol ( n -PrOH), 2-butoxyethanol (2-BE)” were determined from 283.15 K to 323.15 K under 0.1 MPa. The experimental solubility order follows: 2-ME > 2-EE > 2-PE > 2-BE > MeOH > EtOH > n -PrOH > i -PrOH ≈ n -BuOH > i -BuOH ≈ MeCN > EG. The UNIQUAC model, modified Apelblat model, NRTL model, Wilson model, Jouyban model and NRTL-SAC model equation were used to correlate of 1-HPE solubility, and the average 10 4 RMSD of them was 0.89, 1.21, 0.94, 4.72, 0.60 and 1.25, respectively. Furthermore, Hansen solubility parameters analysis (HSP) was used to evaluate the miscibility of 1-HPE in the selected solvents. Hirshfeld surface (HS) analysis was performed to discuss the electrostatic features and the patterns of intermolecular interactions of 1-HPE. Thermodynamic properties (Δ mix G , Δ mix S , Δ mix H , Δ dis G , Δ dis S , Δ dis H ) were calculated by the UNIQUAC model. The calculated results indicated that the dissolution and mixing process of 1-HPE in the mono-solvents selected in this work was spontaneous and entropy increment.
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JOURNAL OF CHROMATOGRAPHY A
·
2022
·
IF 4.601
Ziqi Sun,Meiling Qi
This work presents the investigation of a novel CO 2 -based poly(ether-carbonate) copolymer, namely poly(propylene ether-carbonate)diol (PPCD), for gas chromatographic (GC) analyses. The PPCD column exhibited column efficiency of 4000 plates/m determined by naphthalene at 120 ℃ with the retention factor 6.23. Its separation performance was investigated by adopting a wide variety of analytes and isomers, including the isomer mixtures of alkanes, substituted benzene isomers with diverse groups, phenols and anilines, and the mixtures of organic solvents of high volatility, aliphatic amines and N-heterocycles. As a result, the PPCD column displayed distinctly higher resolving capability than the commercial columns described herein and achieved high column inertness towards acidic/basic analytes without involving any deactivation procedure. Additionally, it displayed excellent separation repeatability and reproducibility with the relative standard deviation (RSD) values less than 0.01% for within-day and in the range of 0.26% – 0.36% for between-day and 3.0% – 4.1% for between-column ( n = 4). Further, the PPCD column (30 m) was used to GC–MS analysis of the lemongrass essential oil and resolved more components well than the indicated commercial columns, evidencing its outstanding separation performance for analyses of complex samples. Up to date, the CO 2 -based poly(ether-carbonate) copolymers are not reported in the field of chromatography. This work demonstrates their promising future as a new type of selective and inert stationary phases for practical GC analyses.
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
·
2023
·
IF 5.2
Yin Xie,Xiaowei Xu,Yan Cui,Liang Qiao,Kebin Chi,Dejun Shi,Yang Bai,Zhijie Wu,Shengbao He
Solvent is vital in determining the colloidal chemistry of perovskite ink. A depth understanding on the colloidal chemistry is essential to fine-regulate the crystallization of perovskite film. A low-polar solvent, 2-methoxyethanol (2-Me), shows growing potential than the traditional high-polar solvents in scaling-up perovskite solar cells, owing to the fast evaporation rate and the ability to form perovskite films without anti-solvent. However, as a relatively new solvent, the colloidal chemistry has not been fully understood. Here, the colloidal chemistry of fresh and aged perovskite ink using 2-Me as the solvent is investigated. The as-composed perovskite ink is characteristic of weakly bonded I - ions and the existence of cluster complexes. In the fresh perovskite ink, the weakly bonded I - ions enhance the dissolution of methylammonium (MA + ), and also induce the formation of I 3 - ions in the diluted or aged solution. Both iodoplumbate species and cluster complexes are dispersed by MA + ions in the solution, however, the former transforms to clusters after aging. These changes results in increased crystal size and non-uniform coverage in the perovskite film. These findings provide valuable insights into the optimization of perovskite ink using 2-Me as the solvent.
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JOURNAL OF CHROMATOGRAPHY A
·
2021
·
IF 4.759
Ruijuan Duan,Meiling Qi
This work presents the investigation of using the amphiphilic triblock copolymer composed of poly(ethylene oxide)(PEO)-poly(propylene oxide) (PPO)-poly(ethylene oxide) (PEO) (denoted as EPE) as the stationary phase for gas chromatographic (GC) analyses . The EPE capillary column exhibited moderate polarity and column efficiency of 4348 plates/m determined by naphthalene at 120 °C ( k = 11.52) . Different from the PEG and polysiloxane homopolymers, it showed high-resolution performance towards a wide range of aliphatic and aromatic isomers in terms of polarity and acid-base properties. Particularly, the EPE column displayed distinct advantages for separating the critical isomers of alkanes, anilines and phenols and the components of the lemon essential oil over the commercial PEG and polysiloxane columns. In addition, the EPE column exhibited excellent separation repeatability and reproducibility with the relative standard deviation (RSD) values in the range of 0.03% – 0.08% for run-to-run, 0.14% – 0.61% for day-to-day and 3.1% – 4.0% for column-to-column, respectively. Moreover, the EPE column was investigated in terms of thermal stability, the minimum allowable operating temperature (MiAOT) and sample loadability. Its application to GC-MS analysis of the essential oil demonstrated its feasibility for practical analyses. This work demonstrates the promising future of triblock copolymers as a new class of selective stationary phases for GC analyses, which is barely reported up to date. The findings of this work is of important value for fundamental researches and practical applications.
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NEW JOURNAL OF CHEMISTRY
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2020
·Vol. 44
·期 25
·10621-10627
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IF 3.288
Xue Xiong,Meiling Qi
This work presents a novel column fabrication approach for capillary gas chromatography (CGC) through the condensation reaction of a hydroxyl-terminated polymer with a cross-linker inside a capillary column. In this work, polypropylene glycol (PPG 4000) and tris[3-(trimethoxysilyl)propyl]isocyanurate (ICS) were employed to fabricate the PPG-gel capillary column for GC analyses. Inside the column, a 3D cross-linked organogel network forms on the capillary inner surface by condensation of PPG 4000 with ICS under the given mild conditions. As a result, the PPG-gel column exhibited moderate polarity and showed distinctly advantageous resolving performance and inertness for carboxylic acids over the PPG column by the conventional static coating method. Also, it achieved high-resolution separations of the isomer mixtures of alkanes, alkylbenzenes and halobenzenes. Moreover, the PPG-gel column exhibited dramatically improved solvent stability because of its cross-linked organogel network. The organogel column displayed excellent column repeatability and reproducibility with the RSD% values in the range of 0.01–0.04% for run-to-run, 0.71–0.84% for day-to-day and 2.4–3.1% for column-to-column. The proposed organogel approach is facile and applicable to other analogous materials and has a promising future for wide applications.
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BIORESOURCE TECHNOLOGY
·
2019
·
IF 6.669
Lele Jin,Wenzhi Li,Qiying Liu,Longlong Ma,Chao Hu,Ajibola T. Ogunbiyi,Mingwei Wu,Qi Zhang
In this study, the Mo-promoted Ir/SiO 2 (Ir-MoO x /SiO 2 ) catalysts combined with the zeolite HZSM-5 were used for the direct conversion of microcrystalline cellulose (MCC) to liquid fuel (C 5 /C 6 alkanes) in n-dodecane/H 2 O system. A synergistic effect was formed between the partially reduced MoO x species and the Ir particles, which effectively promoted the catalytic activity of Ir/SiO 2 catalyst. When the Mo/Ir molar ratio was 0.5, a high yield of C 5 /C 6 alkanes (91.7%) was achieved at 210 ℃ for 12 h. In addition, the main component of C 5 /C 6 alkanes was n-hexane, which was proven to be obtained by the hydrogenolysis of the key intermediate, sorbitol, formed from the hydrolysis and hydrogenation of MCC.
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ELECTROPHORESIS
·
2019
·
IF 2.754
Yuan-Yuan Cui,Huan Yao,Cheng-Xiong Yang,Xiu-Ping Yan
Microporous organic networks (MONs) are a new class of porous materials synthesized via Sonogashira coupling reactions between organic building blocks. Here we report an in situ synthesis approach to fabricate MONs coated capillary column for high resolution GC separation of hydrocarbons. The McReynolds constant evaluation reveals the MONs coated capillary is a non-polar column. The MONs coated capillary column shows good resolution for GC separation of diverse important industrial hydrocarbons such as linear and branched alkanes, alkylbenzenes, pinene isomers, ethylbenzene and styrene, cyclohexane and benzene. The MONs coated capillary column gave a high column efficiency of 1542 plates per meter for hexane and good precision for replicate separations of the selected hydrocarbons with the RSDs of 0.2–0.3, 1.5–3.1, and 1.9–3.3% for retention time, peak height and peak area, respectively. The MONs coated capillary also offered better resolution than commercial Inert Cap-1 and Inert Cap-5 capillary columns for hexane and heptane isomers. These results reveal the potential of MONs as novel stationary phases in GC.
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FUEL PROCESSING TECHNOLOGY
·
2019
·
IF 4.507
Lele Jin,Wenzhi Li,Qiying Liu,Longlong Ma,Song Li,Yang Liu,Baikai Zhang,Qi Zhang
The liquid fuel (made of C 5 /C 6 alkanes) was obtained directly from the hydrogenolysis of microcrystalline cellulose (MCC) with Ir-VO x /SiO 2 combined with HZSM-5 as the composite catalyst in a biphasic system (n-dodecane + H 2 O). The performance of the catalyst was investigated by carrying out a series of experiments using various V/Ir molar ratios , catalyst dosages, reaction temperatures, reaction time, hydrogen pressure and substrates. At the optimized conditions, the cellulose was almost completely converted, and at the same time, a high C 5 /C 6 yield of 85.1% was obtained at 210 °C for 24 h and 6 MPa with the V/Ir molar ratio being 0.13. These results not only proved that Ir-VO x /SiO 2 (V/Ir = 0.13) has excellent performance for the hydrogenolysis of MCC to liquid alkanes, but also indicated that vanadium is a good metal promoter for iridium . In addition, it was proven the C5/C6 alkanes were obtained via sorbitol through the combined effect of Ir-VO x /SiO 2 and HZSM-5.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Yixin Kuang,Suxin Zhou,Cheng Mao,Xiaoying Feng,Juan Zheng,Gangfeng Ouyang
High-resolution separation of numerous isomers is highly desirable for their high-quality analysis, yet challenging, which puts forward high requirements on the precise design of stationary phase. Herein, flexible 4- tert -butylcalix[n]arenes (TBCx[n]s) with different cavities have been intelligently integrated with in-situ grown UiO-66 coatings, to investigate their separation efficiencies for alkane and substituted benzene isomers. The modifications of UiO-66 with TBCx[n]s have made up for the deficiency of UiO-66 on the separation of ethylbenzene and styrene. The effects of TBCx[n]s on the separation performance of UiO-66@TBCx[n]s have demonstrated distinct regularities, i.e., the effects of TBCx[6] are superior to those of TBCx[8], while the TBCx[4] is the least effective. The baseline separation of all analytes has been achieved by the UiO-66@TBCx[6] column with enhanced selectivity and improved separation resolution (Rs). For the six groups of isomers that are most difficult to separate, the corresponding selectivity and Rs are greater than 1.09 and 5.48, respectively, confirming the outstanding separation performance of the UiO-66@TBCx[6] column and the feasibility of integrating soft supramolecule and rigid MOF.
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JOURNAL OF CHEMICAL THERMODYNAMICS
·
2024
·
IF 2.2
Xuyao Tang,Yang Wang,Junwei Cui,Ke Zhang,Shengshan Bi
In this work, n -hexane, cyclohexane and 2-methylpentane were selected to represent linear-alkane, cycloalkane and branched-alkane, respectively. Based on the dynamic light method (DLS), the viscosity, interfacial tension and diffusion coefficient of n -hexane/CO 2 , cyclohexane/CO 2 and 2-methylpentane/CO 2 systems under saturation condition were measured in order to explore the change trend of thermophysical properties of the systems with the same carbon atom number but different molecular structures. The experiments were conducted at the temperatures of 303, 343 and 383 K and at pressures up to 5.64 MPa. The expanded uncertainties（ k = 2）of dynamic viscosity, interfacial tension and diffusion coefficient were 3 %, 3 % and 4.4 % respectively. The experimental results show that n -hexane and 2-methylpentane with similar molecular structure have more similar value of the properties. The effects of different alkane structures on system viscosity, interfacial tension, and diffusion coefficient were explained at the molecular level through radial distribution function, interface thickness, and CO 2 coordination number. At 303.15 K and 4 MPa, the peak radial distribution function of CO 2 /cyclohexane is 1.845, which is greater than that of CO 2 /n-hexane and CO 2 /2-methylpentane molecules. It has been proven that the arrangement of CO 2 /cyclohexane is more orderly, resulting in higher viscosity and lower diffusion coefficient of the system. The interface thickness of CO 2 /cyclohexane is 6.13 nm, which is smaller than CO 2 / n -hexane (7.53 nm) and CO 2 /2-methylpentane (6.3 nm). The smaller the interface thickness, the more compact the structure, the stronger the intermolecular forces, and the greater the interfacial tension. At 303.15 K and 2 MPa, the number of CO 2 coordination sites within 1 nm around liquid phase alkanes is 3.96, which is smaller than 4.78 for cyclohexane and 6.62 for 2-methylpentane. Prove that the coordination number is directly proportional to the diffusion coefficient and inversely proportional to viscosity and interfacial tension.
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SCIENCE OF THE TOTAL ENVIRONMENT
·
2024
·
IF 8.2
Xue Cao,Ruixin Qin,Shiyi Zhang,Weikeng Luo,Jiaxiang Qin,Xiao Yan,Fengshan Cai,Qilong Liao,Yunjiang Yu,Jing Zheng
Bisphenols, including bisphenol A (BPA) and its analogs such as bisphenol F (BPF), bisphenol S (BPS), tetrabromobisphenol A (TBBPA), tetrachlorobisphenol A (TCBPA) and tetrabromobisphenol S (TBBPS), are typical endocrine disruptors widely used in plastic production. However, until now, the occurrence mechanisms of these bisphenols in hair, a non-invasive material for human biomonitoring, have been inadequately explored. This study employed fluorescence spectroscopy and molecular docking to investigate the interactions between these 6 bisphenols and hair keratin. The findings revealed that these bisphenols quenched keratin's intrinsic fluorescence in a concentration-dependent manner and exhibited a mixed quenching mechanism. Their binding constants to keratin at 308 K range from 6.98 × 10 2 to 7.24 × 10 6 M −1 , with a spontaneous binding mode observed. Halogenated bisphenols demonstrated a higher binding affinity to keratin compared to non-halogenated bisphenols, with bromobisphenols showing a greater affinity than chlorinated bisphenols. The combined results from fluorescence and molecular docking suggest that hydrogen bonding and hydrophobic interactions are the predominant forces driving the binding of bisphenols to hair keratin. These insights first provide a novel perspective on understanding the mechanisms of small molecular pollutants deposition in hair, marking an important step toward utilizing hair as a biomonitoring tool.
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TALANTA
·
2012
·
IF 3.794
Lin Fan,Xiu-Ping Yan
Isostructural metal–organic frameworks (MOFs) MIL-100(Fe) and MIL-100(Cr), which have identical organic linker and Mobil Thirty-Nine zeolitic type, but different metal ions , were exploited as stationary phases for capillary gas chromatographic separation of alkane isomers. MIL-100(Fe) coated capillary column showed great capability and high efficiency for the gas chromatographic separation of alkane isomers without the need of temperature-programming, while MIL-100(Cr) coated capillary column gave poor performance for the separation. The separation performance of MIL-100(Fe) coated capillary column was even better than commercial HP-5MS and GS-GasPro capillary columns. The determined McReynolds constants, adsorption enthalpies and entropies showed that MIL-100(Fe) coated capillary column gave relatively weaker interaction with alkane isomers than MIL-100(Cr) coated capillary column. The relative standard deviations of repeatability for C7 alkane isomers on MIL-100(Fe) coated capillary column were 0.06–0.16%, 1.1–1.5%, 2.8–3.0% and 2.1–2.4% for retention time, half peak width, peak height and peak area, respectively.
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