NEW JOURNAL OF CHEMISTRY
·
2019
·Vol. 43
·期 20
·7839-7845
·
IF 3.069
Kun Chai,Shichao Cheng,Hongyi Li,Bin Dai
A new phosphate fluoride, Rb2CaPO4F, was synthesized from a high temperature solution. Single-crystal X-ray diffraction analysis indicates that Rb2CaPO4F belongs to the Pnma space group of the orthorhombic system. It exhibits an intricate three dimensional (3D) framework that consists of 1D infinite zig-zag [FRb2Ca]∞ chains interlinked by isolated PO4 tetrahedra. The 1D chains are composed of plane-sharing F-centered [FRb4Ca2] octahedra. Meanwhile, we also obtained another phosphate fluoride K2CaPO4F, which is isostructural with Rb2CaPO4F. Moreover, the effect of the cation size on the framework structures of A2CaPO4F (A = K, Rb) and K2BaPO4F is discussed in detail. In addition, the UV-Vis-NIR diffuse reflectance spectra and the infrared spectra were measured to determine their cut-off edge and the anionic group, respectively. The first-principles theoretical studies were also conducted to aid in the understanding of the electronic structures and linear optical properties.
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高影响因子
FLUID PHASE EQUILIBRIA
·
2025
·
IF 2.7
Yanyan Hou,Zhentao Zhang,Ziyue Zhang,Yi Yu,Li Xu
The solubility of glutaric anhydride (GA) in ten single organic solvents containing methyl acetate, ethyl acetate, n -propyl acetate, butyl acetate, acetone, acetonitrile, dichloromethane, 1,2-dichloroethane, DMF, DMAC, was determined by static method. In the experimental temperature range (278.15 ∼ 313.15 K), the solubility of the measured GA in each solvent increased with the increase of temperature. Among the solvents selected, GA had the highest solubility in DMAC and the lowest solubility in butyl acetate. The solubility of GA in DMAC was about 2 ∼ 3 times higher than in butyl acetate. Solvent effects in different solvents were explained by the Hansen solubility parameter (HSP) and the physicochemical properties of the solvents (polarity, hydrogen bond donor-acceptor tendency, and cohesion energy density). The analysis of solvation effect showed that the changes of GA solubility were the results of the combined effect of multiple factors, among which the effect of solvent polarity was more significant. Based on density functional theory (DFT), the electrostatic potential energy surface and solute-solvent interaction of GA were analyzed at the molecular level. In addition, the solubility data were fitted using the van't Hoff, modified Apelblat, Yaws, λh and Wilson models. The fitting results showed that the Yaws model had the best correlation with the smallest ARD (3.74%) and RMSD (0.82%). The analysis results of the apparent thermodynamic properties indicated that GA dissolution was a spontaneous, endothermic, entropy-driven process.
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JOURNAL OF CATALYSIS
·
2025
·
IF 6.5
Yusen Li,Xiaobin Hou,Xitong Ren,Yajie Tian,Jiajie Sun,Feng Bai,Y. Li,X. Hou,F. Bai
The integration of dual active sites for concurrent oxygen reduction (ORR) and water oxidation (WOR) within a single covalent organic framework (COF) remains a fundamental challenge in the artificial photosynthesis of H 2 O 2 . To address this, we report a positional isomerization strategy that precisely engineers the substitution sites on a pyrene core, constructing four isomeric pyrene-based COFs (A-Py-COF, KA-Py-COF, AK-Py-COF, and K-Py-COF). Structure-activity studies reveal that K-region substitution is pivotal in activating the framework for efficient stepwise two-electron ORR and two-electron WOR. As a result, the optimized K-Py-COF achieves a remarkable photocatalytic H 2 O 2 production rate of 468.3 μ mol g –1 h −1 in pure water without sacrificial agents, representing a 7.8-fold enhancement over its A-Py-COF analogue. In a biphasic water-benzyl alcohol system, the H 2 O 2 production rate of K-Py-COF increases dramatically by 15.3 times, a performance that surpasses most state-of-the-art metal-free COF photocatalysts. By establishing a clear correlation between molecular isomerism and the localization of redox-active sites, this work provides a novel design principle for developing dual-channel COFs toward sustainable H 2 O 2 synthesis.
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高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2025
·
IF 2.1
Yu Bi,Xiao chen Ye,Jingwen Zhang,Ziyin Wang,Zenan Gong,Yanmin Shen,Wenju Liu
In the study, the experiment solubility of difenidol hydrochloride was determined in 12 neat solvents [water, methanol, ethanol, n-propanol, n-butanol, 1-pentanol, N-methyl-2-pyrrolidone(NMP), N,N-dimethylformamide(DMF), N,N-dimethylacetamide (DMA), dimethyl sulfoxide (DMSO), acetonitrile (MeCN), and acetic acid] at a temperature range from 278.15 to 323.15 K by a gravimetric method under 0.1 MPa. Results indicated that the experimental mole fraction solubility (10x) order of difenidol hydrochloride in 12 neat solvents at the temperature 298.15 K was: methanol(0.1771)>DMSO(0.1343)>NMP(0.0725)>acetic acid (0.0601)>DMF(0.0467)>DMA(0.0357)>ethanol (0.0336)>n-propanol (0.0255)>n-butanol (0.0137)≈water (0.0135)>1-pentanol (0.0098)>MeCN (0.0041), and solubility increased with the increase in temperature. Three models, including Modified Apelblat model, Van’ t Hoff model, and Yaws model, were applied to correlate the experimental data and analyze the solubility data of difenidol hydrochloride. Based on the principle of similar compatibility, the law of solubility and miscibility of difenidol hydrochloride in selected solvents was discussed according to Hansen solubility parameters (HSP) and solvent effect for predicting solubility behavior.
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高影响因子
Solar RRL
·
2021
·Vol. 5
·期 9
·2100292
·
IF 8.582
Junzhuo Li,Zhaohui Ruan,Lei Zhu,Yudong Li,Xianzhu Xu,Yulin Yang,Yuan Yuan,Kaifeng Lin
Heteroatoms doping and morphology design have been considered as effective approaches to enhancing the photocatalytic activity of graphitic carbon nitride (g-C 3 N 4 ), whereas few of them have focused on the synergistic effect of codoping and the optical property of the porous structure during the catalytic process. Herein, a porous g-C 3 N 4 sphere codoped with K and I is designed and prepared to investigate the different roles played during the reaction. Compared with the pristine carbon nitride, the activity of the prepared catalyst increased by 7.9 times to 75.2 μmol h −1 . Experimental results with density function theory calculations indicate the different roles of two elements played during the photocatalysis process and optical simulations are given to prove the enhancement of the porous structure in light absorption ability. The pore structure improves the light absorption and mass transfer capabilities of the catalyst, while the codoping of metal and nonmetal develop the separation capabilities of the carriers and optimize the energy band structure respectively, which synthetically lead to an enhanced performance of the photocatalysis.
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高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2019
·
IF 4.561
Hui Guo,Yu Dong,Tiantian Ping,Xiaoqin Shi,Shufeng Shen
Densities and viscosities for the binary liquid mixtures of monoethanolamine (MEA) with 2-alkoxyethanols (2-ethoxyethanol (EGEE) and 2-butoxyethanol (EGBE)) were measured over the entire concentration range at temperatures of 293.15–353.15 K and atmospheric pressure. From the experimental results, the excess molar volume ( V E ), viscosity deviations (∆ η ) and excess Gibbs free energy of activation of viscous flow (∆ G ⁎E ) were calculated and the excess/deviations properties for the studied binary systems were fitted with the Redlich-Kister equation to estimate the binary interaction parameters. The results were analyzed in terms of intermolecular interactions between unlike molecules and intramolecular interactions within like associated molecules. The densities and viscosities of CO 2 -loaded solutions were also measured and correlated with the proposed correlations. The calculated values of density and viscosity for the binary/ternary systems are in good agreement with the experimental values, with AADs within 0.2% for density and 3.2% for viscosity. The FTIR spectral analysis for the binary mixtures of MEA with 2-alkoxyethanols at various concentrations suggests the presence of weak interactions between component molecules in the systems, and also supports the findings of excess properties.
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高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Song Lin,Mingyi Xu,Mai Han,Houchun Yan,Yufan Pang,Qingsong Li
The liquid–liquid equilibrium (LLE) data of water + 1,2-Dimethoxyethane (DME) + {isopropyl ether, 1-hexanol, n-heptanol and 4-methyl-2-pentanol (MIBC)} was measured at 303.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity factor (S) based on the experimental data were calculated, and use this to evaluate the extraction effect of the four solvents. Using two thermodynamic models of NRTL and UNIQUAC to fit the experimental data, and obtained the binary interaction parameters. The root means square deviation (RMSD) of the fitting results were all less than 0.75%. The GUI-MATLAB tools were applied to verify the consistency of the binary interaction parameters.
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高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2020
·
IF 2.369
Yanmin Shen,Wenju Liu,Paifeng Shi,Zehua Bao
In this work, solubility of exo-3,6-epoxy-1,2,3,6-tetrahydrophthalic anhydride (ETA) was measured and discussed in acetone + ethanol, methyl acetate + ethanol, 1,4-dioxane + ethanol, and ethyl acetate + ethanol mixture solvents in a temperature range from 278.15 to 323.15 K by a gravimetric method under 0.1 MPa. Experimental results indicated that solubility increased with temperature increasing and declined with the mass fraction increasing of ethanol in four kinds of mixture solvents. The solvent effect and Hansen solubility parameter were adopted to discuss the solubility behavior of ETA in selected solvents. Modeling correlation solubility data about ETA indicated that the Jouyban–Acree–Apelblat model (J–A–A) was more suitable than the Jouyban–Acree–Van’t Hoff model (J–A–V) and Ma and Sun model in mixture solvents. Processing of the dilution crystallization in acetone + ethanol system was chosen to separate and purify ETA on the basis of the solubility and solvent characteristics.
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高影响因子
Materials Advances
·
2022
·Vol. 3
·期 15
·6171-6178
·
IF 0
Mingsheng Cai,Tianchun Lang,Tao Han,Damir Valiev,Shuangqiang Fang,Houjiang You,Bitao Liu,Ling Du,Zichao Xu,Elena F. Polisadova
Investigating narrow-band green emitting phosphors with high efficiency and good thermal stability is the main goal of the present light-emitting diode (LED) display research. Here, Ba1−xCaxScO2F:0.001Bi3+,0.001K+ (x = 0–0.12) perovskite phosphors, emitting narrow green light excited by a 415 nm chip, were developed using the cation substitution design strategy. The effects of Ca2+ substitution for Ba2+ in the Ba1−xCaxScO2F:0.001Bi3+,0.001K+ crystal structures and photoluminescence properties were investigated. All the phosphors show the cubic perovskite-type structure in the space group Pm3m. The evolution of the cell parameters and the Ba/Ca/K/Bi–O bond lengths were evaluated. The phosphors with the internal quantum efficiency of 77.4% exhibit bright green emission peaking at 510 nm under 415 nm chip excitation. The improvement of luminescence efficiency and thermal stability was discussed in detail in relation to the local structure variation. The cation substitution design strategy mentioned here can become an important approach to realize the spectral modulation through controlling the micro-environment in the lattice for excellent LED backlight displays.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
·
IF 8.1
Zhouxin Chang,Wenli Guo,Chen Yang,Changshen Ye,Qinglian Wang,Bochen Li,Yaodong Xiao,Jie Chen,Ting Qiu
The semiconductor industry’s rapid evolution necessitates ultra-high-purity N-methyl pyrrolidone (NMP) as an essential electronic-grade solvent. The development of an efficient coordination material to reduce trace metal ions, particularly Na and K metal ions, to below 1 ppb in NMP solution is a significant challenge. To address this, a novel coordination material, St-DVB-g-ACE, has been developed for the removal of Na and K metal ions from NMP. The material was synthesized by grafting 4′-aminobenzo-15-crown-5-ether onto a strong acid gel resin. The resulting St-DVB-g-ACE-3 exhibited excellent coordination performance for Na and K metal ions, with maximum Langmuir adsorption capacities reaching 20,000 μg/g and 33,333 μg/g, respectively. Of particular interest was the ability of St-DVB-g-ACE-3 to reduce all trace metal ions in industrial-grade NMP to below 1 ppb within a fixed bed column, achieving the stringent requirements for electronic-grade NMP at the G3 level. Additionally, the absorbent enhances the purity of NMP from 99.82 % to 99.84 %, indicating that the material is not dissolved and can exist stably in NMP. Its excellent recyclability and reproducibility make it highly practical for industrial use. Density functional theory (DFT) simulation, complemented by spectral analyses, revealed the interaction force and thermodynamic properties between Na and K metal ions and crown ether ring, and illustrated the interaction between anionic sulfonic group (−SO 3 − ) and metal ions. The prepared resin-grafted crown ether adsorbents are highly effective in the thorough removal of trace metal ions from NMP solution, offering a novel and effective method for the production of electronic-grade NMP.
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2025
·
IF 8.5
Tianya Hu,Duan Yuan,Xiao Fu,Shuai Zhang,Fanfan Cui,Fengchen Li,Huixia Zhou,Xiaoyu Wang,Yong Hong Meng,Yurong Guo
The K + -induced pectin-based vitrimer hydrogel ink, with dynamic exchange properties, offers an innovative solution for single-channel extrusion-based 3D food printing. However, forming hydrogen-bonded cross-linked vitrimer traditionally requires over 150 mM of K + to overcome the electrostatic repulsion between enzyme-modified pectin (EMP) molecules, which raises health concerns due to the high K + content. This study developed a novel strategy to introduce Ca 2+ bridges to partially weaken the electrostatic repulsion, fabricating low-K + vitrimer gel inks. Using 67 mM K + and 0.9 mM Ca 2+ , a densely cross-linked gel (Ca-EMP-K 67 mM) was formed at 25 °C, exhibiting excellent mechanical performance (~140 g hardness). Meanwhile, the gel possessed excellent self-healing properties, with a relaxation time of 8.3 s at 80 °C, confirming its vitrimer status. Notably, the Ca-EMP-K 67 mM gel ink achieved a ~ 55 % reduction in K + doses while enabling an increase in shaping temperature from 4 °C to 25 °C, compared to the traditional EMP-K 150 mM gel ink. These advancements enabled a low-K + pectin ink for ambient 3D printing. The introduction of Ca 2+ not only reduces the K + concentration requirement but also increases the shaping temperature, broadening the gel ink's applications in the food industry.
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PubMed
高影响因子
Carbon Neutralization
·
2024
·Vol. 3
·期 6
·1131-1139
·
IF 0
Ling Bai,Su Jin,Qian Liu,Wenjuan Xu,Ziquan Li,Zhen-Dong Huang
Searching for low-cost, high-capacity, high-power, high-stability, high-tap-density, and inherently safe materials for developing cheap, safe, and high-performance batteries has always been a research hotspot. Herein, an inherently safe, low-cost, and low-strain KTiOPO 4 (KTOP) submicron single crystals with a uniform thin layer carbon coating are developed using a ball-mill assisted solid-state method. Uniform solid electrolyte interphase, carbon coating, and inherently stable structure synergistically help compact KTOP submicron single crystals achieve an exceptional anodic K-ion storage performance. The carbon-coated KTOP single crystals obtained under the carbonization temperature of 400°C (KTOP-C-400) can deliver an exceptional potassium ion storage performance of 253.3, 224.0, 175.5, and 131.1 mA h g −1 at the current density of 100, 200, 500, and 1000 mA g −1 , respectively, in the electrolyte of 5 M potassium bis(fluorosulfonyl)imide (KFSI) in DIGLYME electrolytes. Even after being cycled at 1000 mA g −1 for 1000 cycles, the capacity was maintained at 182.5 mA h g −1 with a coulombic efficiency of 99.9%.
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