Journal of Materials Chemistry A
·
2020
·Vol. 8
·期 39
·20666-20676
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IF 11.301
Die Su,Li Liu,Zhixiao Liu,Jing Dai,Jiaxing Wen,Min Yang,Sidra Jamil,Huiqiu Deng,Guozhong Cao,Xianyou Wang
Ta-doped TiO2/C nanofibers are synthesized by an electrospinning method. First-principles calculations reveal that the Ta dopant can lower the Li/K diffusion barrier, which is beneficial for improving the rate capability. According to the electronic structure analysis, the dopant can obviously shift the conduction band of TiO2 downward, resulting in significantly improved electronic conductivity. Ta doping causes phase transformation from anatase to rutile, and increases the specific surface area. The well-designed rutile Ta-doped TiO2/C nanofibers show outstanding electrochemical properties in both Li-metal half cells and K-metal half cells, which are much better than those of pristine anatase TiO2/C nanofibers. At 2 A g−1, 5% rutile Ta-doped TiO2/C nanofibers could deliver high reversible specific capacities of 399 mA h g−1 in Li-ion batteries after 1000 cycles whereas deliver 148 mA h g−1 in K-ion batteries after 800 cycles. When assembled, the full cells with 5% rutile Ta-doped TiO2/C nanofibers as the anode and commercial LiFePO4/perylene-3,4,9,10-tetracarboxylic dianhydride as the cathode show excellent cycling performance and can light up more than 18 LEDs. These results demonstrate that Ta-doped TiO2/C nanofibers are a promising anode material for Li/K ion batteries.
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FEBS Journal
·
2018
·Vol. 285
·期 12
·2292-2305
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IF 4.53
Jin-Hua Guo,Ren-Wang Jiang,Jacob Lauwring Andersen,Mikael Esmann,Natalya U. Fedosova
The information obtained from crystallized complexes of the Na + ,K + -ATPase with cardiotonic steroids (CTS) is not sufficient to explain differences in the inhibitory properties of CTS such as stereoselectivity of CTS binding or effect of glycosylation on the preference to enzyme isoforms. The uncertainty is related to the spatial organization of the hydrophilic cavity at the entrance of the CTS-binding site. Therefore, there is a need to supplement the crystallographic description with data obtained in aqueous solution, where molecules have significant degree of flexibility. This work addresses the applicability of the electron paramagnetic resonance (EPR) method for the purpose. We have designed and synthesized spin-labeled compounds based on the cinobufagin steroid core. The length of the spacer arms between the steroid core and the nitroxide group determines the position of the reporting group (N-O) confined to the binding site. High affinity to Na + ,K + -ATPase is inferred from their ability to inhibit enzymatic activity. The differences between the EPR spectra in the absence and presence of high ouabain concentrations identify the signature peaks originating from the fraction of the spin labels bound within the ouabain site. The degree of perturbations of the EPR spectra depends on the length of the spacer arm. Docking of the compounds into the CTS site suggests which elements of the protein structure might be responsible for interference with the spin label (e.g., steric clashes or immobilization). Thus, the method is suitable for gathering information on the cavity leading to the CTS-binding site in Na + ,K + -ATPase in all conformations with high affinity to CTS .
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2022
·
IF 3.119
Zhen Jiao,Mengnan Zhang,Lixia Yang,Yuxuan Wang,Jiajie Fu
To evaluate the feasibility of extraction of 1-methylimidazole from its low-concentration aqueous solution by ionic liquids, the liquid–liquid equilibrium of the ternary system of water + 1-methylimidazole + ionic liquid ([Hmim][PF6], [Omim][PF6], or [Omim][BF4]) was determined at 303.15 K and atmospheric pressure. The distribution coefficient and selectivity were calculated in accordance with the experimental results. The effects of the anion and cation of ionic liquids on the separation ability were discussed. The results indicated that the extraction capacity increased with increasing cationic carbon chain length, and the change of anions significantly affected the distribution coefficient and selectivity. As expected, the three ionic liquids were feasible as extractants for separating 1-methylimidazole from water. It also indicated that [Omim][PF6] was a more suitable extractant than [Hmim][PF6] and [Omim][BF4] for the extraction. The highest distribution coefficient and selectivity of [Omim][PF6] could reach 1.71 and 111.92, respectively, indicating [Omim][PF6] as a good choice for extracting 1-methylimidazole from water. In addition, the non-random two-liquid model was employed to successfully correlate the experimental data with a root-mean-square deviation of less than 0.0188. Moreover, a GUI-MATLAB tool was used to verify the consistency of the correlated parameters.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2024
·
IF 2
Pengjun Yao,Farao Zhang,Yang Yu
In this paper, the mole fraction solubility of 2-hydrazino-4-methylbenzothiazole (MHB) in acetone, toluene, methanol, ethanol, water, ethyl acetate, n-propanol, isopropanol, 1-butanol, and methanol/ethanol/n-propanol/acetone + water was determined by the isothermal saturation method at 273.15 to 318.15 K under 101.2 kPa. Meanwhile, high-performance liquid chromatography was used to detect the solubility of MHB. The mole fraction of MHB increased with the increase of temperature in monosolvents, and the composition of solvent mixtures also played a decisive role in the solubility of MHB in mixed systems. Then, four models for five monosolvents (Apelblat, van’t Hoff, λh, NRTL, and the Jouyban model) and three models for mixed solvents [Jouyban–Acree (J–A), van’t Hoff–Jouyban–Acree (V–J–A), and modified Apelblat–Jouyban–Acree (A–J–A) model] were utilized to correlate the mole fraction of MHB. The maximum deviations [relative average deviation (RAD) and root-mean-square deviation (RMSD)] between the experimental data and the solubility data calculated by the models for monosolvents were 7.13% and 6.11 × 10–4 (from the Jouyban model in pure ethyl acetate), respectively. The maximum RAD and RMSD for mixed systems were 1.58% (from the A–J–A model in methanol + water) and 1.35 × 10–4 (from the J–A and A–J–A models in acetone + water), respectively.
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CHEMISTRY OF MATERIALS
·
2021
·
IF 9.811
Zhongnan Guo,Fan Sun,Danilo Puggioni,Yubo Luo,Xiaotong Li,Xiuquan Zhou,Duck Young Chung,Erjian Cheng,Shiyan Li,James M. Rondinelli,Wenxia Yuan,Mercouri G. Kanatzidis
Metal cluster compounds have garnered renewed interest in the search for novel superconductors and topological semimetals owing to structural instabilities of metal-cluster geometries and broken symmetries. Here we synthesized needle-like crystals of the V-cluster-based quasi-one-dimensional (Q1D) materials AV3Q3Oδ (A = K, Rb, Cs, Q = Se, Te) which can also be viewed as being composed of parallel nanowires. We examine how changes in their average and local structure control their electronic properties. All compounds crystallize in the TlFe3Te3-type structure (P63/m space group) with infinite (V3Q3)− double-walled columnar chains separated by A+ cations. Our single-crystal and synchrotron powder diffraction studies indicate oxygen atoms partially occupy the center site of the V6 octahedral metal cluster cages in KV3Te3O0.33, RbV3Te3O0.32, and CsV3Te3O0.35, whereas KV3Se3 is structurally oxygen-free. Our synchrotron X-ray pair distribution function (PDF) analyses indicate that the oxygen-free V6 cluster octahedra in KV3Se3 are highly distorted perpendicular to the chain direction even at room temperature, reducing the symmetry of the average structure from hexagonal P63/m to monoclinic P21/m. Our theoretical calculation supports this P21/m distortion and suggests the structure further distorts to P21 or P21/c at lower temperatures. In contrast, the oxygen-centered V-cluster in KV3Te3O0.33 exhibits a V3-triangle-trimerization along the chain direction. This feature is discernible from the local PDF and is consistent with lattice dynamical calculations based on density functional theory. Resistivity measurements indicate that KV3Se3 exhibits metallic behavior, whereas a dramatic metal–semiconductor–metal transition emerges in KV3Te3O0.33, RbV3Te3O0.32, and CsV3Te3O0.35 because of oxygen disorder and changes in local structure captured from our electronic structure analyses of the Fermi surface. Our investigation of the AV3Q3Oδ family demonstrates the importance of understanding local changes in structure driven by electronic instabilities, which can guide the search for new quantum materials in other low-dimensional cluster-compound materials.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2011
·
IF 2.089
Lingling Zhang,Yongsheng Guo,Juan Xiao,Xianjie Gong,Wenjun Fang
Densities and viscosities were determined over the whole composition range for the binary mixtures of exo-tetrahydrodicyclopentadiene with n-nonane, n-dodecane, or n-tridecane at different temperatures (293.15, 298.15, 303.15, and 313.15) K and atmospheric pressure. The excess molar volumes VmE for the mixtures were calculated from the experimental data. The refractive index and surface tension of the systems were also measured for temperatures of (293.15 and 303.15) K.
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高影响因子
Food Bioscience
·
2025
·
IF 5.9
Lingling Bai,Yurui Wu,Huijin Xu,Jiyuan Yang,Yiting Lu,Wenge Yang,Yonghong Hu
In this study, K-carrageenan (KC)/poly(lactic acid) (PLA) composite nanofiber membranes loaded with vitamin C (VC)/2-hydroxypropyl-β-cyclodextrin (HP-β-CD) inclusion complexes were prepared by electrostatic spinning for blueberry preservation. A scanning electron microscope, electronic universal testing machine, and other instruments were used to analyze the apparent and mechanical properties of the membrane as well as the physicochemical indexes of blueberries during the preservation process. The loading of the inclusion raised the average diameter of the nanofibers membrane, reduced the crystallinity, and hydrophobicity, and improved the thermal stability of the fibers membrane. The release curves showed that encapsulating the inclusion complex in KC/PLA significantly prolonged the release time of VC. The membranes exhibited better antimicrobial properties as well as higher antioxidant properties in vitro and in vivo . These results indicate that the developed antimicrobial membrane has good application prospects in food packaging.
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产品关联
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高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2025
·
IF 2.1
Xinyu Liu,Yuhang Chen,Zhao Lei,Long Cheng,Maogang He,Ying Zhang
Isooctane is an ideal gasoline component with a high octane number and low volatility. However, there is a lack of research on the thermal properties of isooctane, especially near the critical point. This work uses dynamic light scattering to measure the thermal diffusivity of isooctane in the temperature range of (298.15–583.15) K, along 8 isobaric lines p = (0.1, 2.0, 2.5, 2.7, 3.0, 3.5, 5.0, 7.5) MPa, and analyzes the trend of thermal diffusivity with temperature and pressure. The average relative combined expanded uncertainty of the thermal diffusivity is 0.0214. Meanwhile, the experimental data were compared with the calculated values from thermal conductivity, and the absolute average values of the relative deviation and maximum deviation were 2.88 and 8.22%, respectively.
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高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2025
·
IF 9
Yanbing Li,Zizhao Guo,Ya Qiu,Wenshen Yang,Lin Lang,Chuangzhi Wu,Chunhuan Luo,Xiuli Yin
Developing efficient, stable adsorbents for post-combustion CO 2 capture remains challenging, owing to competitive H 2 O adsorption, active component loss, and inactive byproduct formation. In this work, we report a one-step pyrolysis-activation strategy synthesizing herb-residue biochar co-anchored with K 2 CO 3 and K 2 FeO 4 (HPPF), enabling stable CO 2 capture under humid conditions via synergistic K Fe interactions. Compared with conventional post-impregnation methods, this approach enhances microporosity through molten-salt activation and reduces K vaporization by 56 % via Fe-O-K interfacial bonding, while disrupts K Ca interactions to prevent K 2 Ca(CO 3 ) 2 formation. The HPPF adsorbent exhibits a superior CO 2 capacity of 2.20 mmol g −1 at 60 °C under humid conditions (20 % CO 2 ), outperforming K 2 CO 3 -loaded biochar (HPC, 1.57 mmol g −1 ) and demonstrating a balanced H 2 O/CO 2 co-adsorption ratio (0.96, compared with 3.21 for HPC). In situ FTIR/XRD analyses reveal Fe accelerats the direct conversion from K 2 CO 3 to KHCO 3 , without formation of the hydrated intermediates. Furthermore, multi-model kinetic fitting confirmed Fe’s dual role in enhancing surface reactivity and modifying diffusion behavior. HPPF retained 99.1 % of its initial capacity after over nine adsorption-desorption cycles, demonstrating exceptional structural reversibility and cyclic durability. The estimated raw material cost (~$3.79 per kg CO 2 ) further supports its practical viability for scalable, low-cost carbon capture. This stable cycling capability of HPPF allows its incorporation into delayed feedback carbon cycles. In such systems, biochar accumulated during pyrolysis batch processes can progressively offset the CO 2 emissions generated by the biomass, offering a viable route for carbon-negative utilization.
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INORGANIC CHEMISTRY
·
2021
·
IF 5.165
Wenhao Xing,Chunlan Tang,Pifu Gong,Jieyun Wu,Zheshuai Lin,Jiyong Yao,Wenlong Yin,Bin Kang
The continuous exploration of multinary chalcogenide semiconductors has provided a variety of new functional materials. In this paper, four new quaternary chalcogenides AHgPS4 (A+ = Na+, K+, Rb+, Cs+) have been prepared by solid-state syntheses. These findings complement the lack of research on this quaternary system. Influenced by the size effect of cations and the coordination mode of Hg, the four compounds crystallize in four different space groups [NaHgPS4, P4̅n2; KHgPS4, Pnn2; RbHgPS4, P21/n; CsHgPS4, P212121] and show an interesting evolution from a 3D framework structure to a 1D chain structure. Moreover, all of these compounds feature noncentrosymmetric (NCS) structures except for RbHgPS4. The materials exhibit wide band gaps of 2.7 eV < Eg < 3.0 eV. The NCS- related second-harmonic-generation (SHG) property of NaHgPS4 and KHgPS4 was also studied. They display strong powder SHG responses (3.14 × AgGaS2 for NaHgPS4; 4.15 × AgGaS2 for KHgPS4), which indicate their intriguing potential as IR nonlinear-optical materials. Moreover, first-principles theoretical calculations were performed to understand the structure–property relationships of these materials.
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高影响因子
FLUID PHASE EQUILIBRIA
·
2026
·
IF 2.7
Shuo Wang,Jingjing Zhou,Jingjian Li,Yanmin Song,Bowen Zhang,Dandan Han,Junbo Gong
As a key intermediate in the synthesis of anticancer agents, 5′-O-Dimethoxytrityl-N-benzoyl-deoxycytidine (Bz-Dmt-dC) usually presents as a solvate and its purity plays a critical role in the production process. To obtain high purity products quickly and efficiently via crystallization, the solubility data of the compound must first be determined. Therefore, under the premise of ensuring no phase transitions during the measurement process, the solubility of solvates formed by Bz-Dmt-dC in three binary solvent systems (acetonitrile + water, acetone + water, and THF + water) were experimentally determined over the temperature range of 278.15 to 313.15 K at atmospheric pressure using the gravimetric method. The experimental results showed that, for a given solvent type and composition, the solubility of Bz-Dmt-dC increased with increasing temperature. The solubility data of Bz-Dmt-dC were correlated using the modified Apelblat, λ h, and NRTL equations. Among these, the modified Apelblat model provided the best fitting result, as indicated by the lowest average relative deviation (ARD) values of 0.7%.
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高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2015
·
IF 2.679
Lingxiao Chen,Jiayi Chen,Zihao Song,Guokai Cui,Yingjie Xu,Xuhong Wang,Jian Liu
Densities and viscosities of binary mixtures of 8-hydrogen-1,8-diazabicyclo[5,4,0]-undec-7-enium imidazolide ([HDBU]IM) and 8-butyl-1,8-diazabicyclo[5,4,0]-undec-7-enium imidazolide ([BDBU]IM) ionic liquids (ILs) with water were measured at temperatures from T = (293.15 to 313.15) K. Excess molar volumes V E and viscosity deviations Δ η of the mixtures were calculated to study the intermolecular interactions and structural factors between ILs and water. The results show that the V E values of the two mixtures are negative over the whole composition range, while the Δ η values have positive deviations, indicating that the hydrogen bonding interactions between IL and water are dominant in the mixtures. Moreover, the absolute values of V E (| V E |) of {[HDBU]IM (1) + H 2 O (2)} system are larger than those of {[BDBU]IM (1) + H 2 O (2)} system at the same condition, indicating that the hydrogen bonding interactions between [HDBU]IM and water are stronger than those between [BDBU]IM and water. Both | V E | and Δ η values of the mixtures decrease with the increasing temperature, resulting from the decreasing the hydrogen bonding interactions between IL and water. Other derived properties of the studied systems, such as the apparent molar volumes , partial molar volumes, excess partial molar volumes, Gibbs free energy of activation for viscous flow , and excess Gibbs free energy of activation for viscous flow were also calculated from the experimental values.
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危险品化学品经营许可证（带存储）