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.
研究领域:
物理化学
·
分子相互作用
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ACS Sustainable Chemistry & Engineering
·
2026
·Vol. 14
·期 28
·12928-12941
·
IF 7.6
Mehrizi Mohammad,Zhou Li,Lv Yuze,Zhang Yi,Gao Xiu,Zhang Zhenzhou,Liu Wenqi,Tu Weifeng,Han Yi-Fan
The reverse water-gas shift (RWGS) reaction is widely regarded as a platform reaction for the conversion of CO 2 into value-added products. In this study, Fe-based catalysts modified with Cu and K were systematically investigated to elucidate the roles of metal promoters in regulating RWGS performance. The results demonstrate that a K-promoted Fe–Cu(2/3)/Al 2 O 3 catalyst exhibits enhanced CO 2 conversion together with nearly 100% selectivity toward CO. A combination of ex situ and in situ characterization techniques reveals that the introduction of Cu can enhance CO 2 conversion by modifying the surface structure and redox properties of Fe species. Subsequent K promotion also alters the surface reaction pathway by favoring the carboxylate-related route while suppressing the accumulation of formate species, which further suppresses methane formation and improves CO selectivity. These findings highlight the critical role of Cu–K synergy in tuning catalyst structure and reaction pathways for efficient RWGS reactions.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2026
·Vol. 71
·期 9
·3749-3760
·
IF 2.4
Zhuang Ziyu,Zhang Manman,Li Dongdong,Gao Dandan,Feng Haitao
The phase equilibria of ternary systems
phenylboronic
acid (C 6 H 5 B(OH) 2 ) + KCl/RbCl/CsCl
+ H 2 O were investigated at 298.15 and 348.15 K using
a direct
isothermal dissolution equilibrium method with mannitol-NaOH titration.
Solid phases were characterized by Schreinemakers’ wet method,
XRD, Raman, IR, and TG-DSC. No new adducts were detected, in contrast
to the stable adduct 2H 3 BO 3 ·3CsCl formed
in the H 3 BO 3 + CsCl + H 2 O system.
All three systems are of the simple eutectic type, with two solubility
branches and one invariant point. C 6 H 5 B(OH) 2 exerts a weak salting-in effect on the chlorides, independent
of temperature. Conversely, the chlorides salt out C 6 H 5 B(OH) 2 following the order CsCl < RbCl < KCl,
an effect that increases with temperature. This pattern differs from
H 3 BO 3 -alkali chloride systems (salting-in) but
resembles H 3 BO 3 -alkaline earth chloride systems
(salting-out). The salting-out is attributed to salt-induced reduction
of water activity, which disrupts the hydration layer of the solute
and promotes its dehydration condensation to triphenyl boroxine. From
a crystallographic viewpoint, the layered structure of H 3 BO 3 provides suitable sites for Cs + , whereas
the three-dimensional network of C 6 H 5 B(OH) 2 does not. This structural insight suggests that the layered
1,4- and 1,3-benzenediboronic acids may form similar adducts with
Cs + , warranting further investigation.
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Biomaterials Advances
·
2026
·
IF 6.7
Linfeng Fan,Zhiyuan Dai,Xinna Bai,Xudan Liu,Zhangui Tang,Hao Pan,Yan Zhang,Dou Zhang
KNN nanoparticles act as nucleating agents in PVDF films, promoting β-phase formation and enhancing piezoelectric properties. • The piezoelectric field generated by KNN/PVDF film promotes fibroblast migration. • Elevated TGF-β and VEGF expression accelerates angiogenesis and wound healing. Electrical stimulation that mimics endogenous electric fields represents a promising therapeutic strategy for wound healing. In this study, a lead-free piezoelectric composite film was fabricated by incorporating (K,Na)NbO 3 (KNN) ceramics into a polyvinylidene fluoride (PVDF) matrix via tape casting. The introduction of KNN fillers significantly enhanced the β-phase content and piezoelectric output of PVDF. Under ultrasound irradiation, the resulting KNN/PVDF film effectively promoted fibroblast proliferation and migration in vitro, achieving a 54.84% migration rate within 24 h and upregulating key wound-repair genes, including TGF-β and VEGF. In vivo, the composite film markedly accelerated the healing of full-thickness skin defects in rats, promoted neovascularization, and achieved approximately 95% wound closure by day 9. These results demonstrate that the KNN/PVDF composite film provides an effective wireless platform for biomimetic electrical stimulation in tissue regeneration.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2026
·
IF 2.4
Guannan Zhao,Yangzheng Wu,Xinyi Zhong,Yunlu Li,Jianlong Wang,Yucun Liu
Reliable solubility data are needed for solvent selection and process optimization in the synthesis, purification, and nitration of 2,4,6,8,10,12-hexacyclobutyl-2,4,6,8,10,12-hexaazaisowurtzitane (HCBIW), a key precursor of CL-20. In this work, the solid–liquid equilibrium solubility of HCBIW in 12 pure solvents was measured by the gravimetric method at 0.1 MPa from 273.15 to 313.15 K. The solubility increased with temperature in all solvents, with the highest value in chloroform and the lowest in acetonitrile. The data were correlated using the modified Apelblat equation, Yaws model, van’t Hoff equation, and a polynomial empirical equation, all giving satisfactory fits with R2 > 0.99. Hansen solubility parameter analysis indicated that HCBIW is a weakly polar, dispersion-dominated cage compound, with δd = 17.91 (MPa)0.5, δp = 4.59 (MPa)0.5, and δh = 8.38 (MPa)0.5. The HSP distances and Hansen distances rationalized its good compatibility with chloroform and dichloromethane and poor compatibility with acetonitrile and alcohols. KAT-LSER analysis showed that solvent hydrogen-bond basicity suppresses HCBIW dissolution, whereas hydrogen-bond acidity and cohesive energy density promote dissolution. These results support solvent screening and crystallization process design for HCBIW.
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JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
·
2026
·
IF 16.8
Zengqi Ye,Xin Zhou,Qianshu Xia,Xuanbing Chen,Xiaofeng Lu,Qian Teng,Tianxiang Ren,Xian Tong,Zhaoping Chen,Yuncang Li,Li Zhu,Cuie Wen,Jixing Lin,Jianfeng Ma
Two-step K/Rb ion exchange (IE) enables high exchange depth and high stress levels. • Residual stress originates from volumetric expansion of the amorphous phase. • Mechanical properties of lithium disilicate (LD) are effectively enhanced via IE. • IE induces a transition from brittle to ductile damage mode in 3D-printed LD. • 3D-printed LD veneers after IE show an increased crack-initiation threshold. To improve the mechanical reliability of thin-walled lithium disilicate (LD) veneers, this study developed a strengthening strategy that integrates vat photopolymerization (VP) with a two-step ion-exchange (IE) process. VP was employed to fabricate thin-walled LD structures, eliminating machining-induced damage, while a sequential K⁺/Rb⁺ IE process achieved both sufficient IE depth and compressive stress, overcoming their conventional trade-off. The two-step IE process increased the flexural strength of LD by 52.0% to 448.6 ± 31.5 MPa and improved the fracture toughness by 80.4% to 2.64 ± 0.10 MPa m 1/2 . The significant enhancement in mechanical performance was mainly attributed to a 349% increase in compressive stress (CS), reaching 141.9 ± 4.4 MPa. The atomic force microscope revealed that the ultrahigh CS was attributed to the volumetric expansion of an amorphous phase. Under scratching loads of 100 mN above the brittle-ductile transition threshold (∼70 mN), the coefficient of friction of IE-processed LD increased by nearly 50%, indicating a transition in energy dissipation from brittle crack initiation to localized plastic deformation. Overall, the VP-fabricated LD, after undergoing the two-step IE processing, exhibits markedly enhanced strength and toughness. This improved mechanical performance effectively resists crack initiation and propagation caused by sharp contacts, thereby contributing to the superior long-term reliability of the LD veneers in the oral masticatory environment. Download: Download high-res image (510KB) Download: Download full-size image
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APPLIED CATALYSIS B-ENVIRONMENTAL
·
2026
·
IF 19.7
Juan Long,Gui Yang,Yang Wu,Lin Wang,Yawen Xiao,Shiping Zhang,Huachao Che,Juhong Zhan,Xiaoyong Wu,Bin Huang,Fengzhi Jiang,Shaowen Cao,Xuejun Pan
Ultrathin g-C 3 N 5 with Na-K sites, N-vacancies, and –C N was synthesized. • CN-Na-K yields 4739.89 μmol‧g −1 ‧h −1 H 2 O 2 under aeration-free conditions. • –C N and N-vacancies synergistically boost π-electron delocalization. • Na-K dual sites drive both ORR and WOR pathways for H 2 O 2 production. Photocatalytic solar-driven H 2 O 2 synthesis offers a sustainable energy route but is often limited by the need for supplemental oxygen. To overcome barriers, a distinctive ultra-thin g-C 3 N 5 nanosheet with cyano groups (–C N), N-vacancies, and Na-K dual active sites (CN-Na-K) was structured for H 2 O 2 production in natural-oxygen-conditions (aeration-free). The introduction of the –C N function as an electron pump to construct an internal electric field (IEF) promoted charge separation. Simultaneously, N-vacancies broke the structural localization to enhance π-electron delocalization, creating high-speed channels for carrier transport. Crucially, the Na-K dual sites acted as catalytic centers that enabled the water oxidation reaction (WOR) by driving the formation of key intermediates (*O 2 , *OOH, and *OH), where Na + acted as a powerful electron sink, and K + promoted excited-state electrons and stabilized holes. Therefore, the –C N, N-vacancies, and Na-K dual active sites synergistically promoted an enhanced H 2 O 2 production rate of CN-Na-K (1260.03 μmol‧g −1 ‧h −1 in LED lamp and 4739.89 μmol‧g −1 ‧h −1 in Xe lamp) under aeration-free conditions. Besides, characterizations and density functional theory (DFT) calculations confirmed the CN-Na-K system produced H 2 O 2 via a dual-channel pathway for the oxygen reduction (ORR) and WOR. This work provides a systemic design for electronic delocalization and dual active site engineering to achieve efficient aeration-free H 2 O 2 production. Download: Download high-res image (262KB) Download: Download full-size image
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2026
·
IF 2.4
Fei Yuan,Tingfeng Wang,Qing Xu,Zhicheng Zong,Shangqing Chen,Yafei Guo,Tianlong Deng
A microcalorimeter TAM IV was used to determine the mixing enthalpies for the four ternary systems of LiBO2 (aq) + LiCl/Li2SO4 (aq) and LiB5O8 (aq) + LiCl/Li2SO4 (aq) at 298.15 K and 101.325 kPa. The mixing enthalpies were measured over an ionic strength range from 0.20 to 2.40 mol·kg–1 with the constant ionic strength fraction at 0.5. The profiles of mixing enthalpies against ion strength for the four systems were revealed. However, LiBO2 (aq) + LiCl (aq) and LiB5O8 (aq) + LiCl/Li2SO4 (aq) are endothermic, and the system LiBO2 (aq) + Li2SO4 (aq) exhibits the opposite result. Similarly, the mixing enthalpies of these four systems increase with the increasing of ionic strength. Compared with Cl–, the existence of SO42– has a greater impact on the stability of the binary system (LiBO2 + H2O), indicating that the interaction between SO42– and B(OH)4– is much greater than that between Cl– and B(OH)4–. Besides, the Pitzer mixed ion-interaction parameters of θL and ΨL were obtained accurately, which is significant to guide the separation of lithium and boron from salt lakes.
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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.
研究领域:
材料科学
·
化学
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Scientific Reports
·
2025
·Vol. 15
·期 1
·1-13
·
IF 3.9
Jeong Ji-Soo,Kim Jeong-Won,Kim Jin-Hwa,Kim Chang-Yeop,Chung Eun-Hye,Boo So-Young,Giorgi Mario,Ko Je-Won,Kim Tae-Won
Korean red ginseng (KRG, Panax ginseng C.A. Meyer) contains ginsenosides, which are metabolized into active metabolites with various pharmacological effects. This study assessed the in vivo exposure and accumulation of ginsenosides following single and repeated administration of KRG and its active ingredient, compound K, in experimental rodents. In Study 1, rats received KRG (2 g/kg) orally as a single dose or for 2, 4, and 8 wks. Repeated administration increased the maximum plasma concentrations (C max ) of ginsenosides Rb1 and Rd compared to a single dose (Rb: 23.9 to 68.3 ng/mL; Rd: 8.5 to 30.8 ng/mL over 8 wks). Compound K was detected at 2.9 and 2.3 ng/mL of C max after 4 and 8 wks of continuous KRG administration, with no significant differences. In Study 2, oral administration of compound K (5 or 10 mg/kg) in rats resulted in accumulation factors of 4 and 7, respectively. Study 3 evaluated the oral bioavailability of compound K in mice (intravenous, 2 mg/kg; oral, 10 mg/kg), estimating it at approximately 12%. Additionally, network pharmacology and molecular docking simulation studies supported the clinical potential of compound K against inflammation-related diseases. These findings suggest that for substances like KRG, which undergo in vivo metabolic conversion after administration, repeated KRG administration alters pharmacokinetic profiles and should be taken into consideration in its application.
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JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Renjie Xu,Ganbing Yao
Equilibrium solubility of fenoxaprop-p-ethyl in aqueous mixtures of ethanol/ isopropanol/acetonitrile/ N,N -dimethylformamide (DMF) plus water was experimentally measured by isothermal saturation method at (278.15–323.15) K under 101.2 kPa. The order of solubility (mole fraction) of fenoxaprop-p-ethyl in pure solvents from high to low is 4.233 × 10 −2 (DMF 323.15 K) > 2.044 × 10 −2 (acetonitrile 323.15 K) > 7.727 × 10 −3 (isopropanol 323.15 K) > 5.338 × 10 −3 (ethanol 323.15 K) > 2.565 × 10 −5 (water 323.15 K). Experimental results showed that temperature and type of solvent were decisive factors for the dissolution of fenoxaprop-p-ethyl. The content of fenoxaprop-p-ethyl in solution was analyzed by high-performance liquid chromatography (HPLC). Moreover, the solubility data of fenoxaprop-p-ethyl was correlated by Jouyban-Acree (J-A) model, van’t Hoff-Jouyban-Acree (V-J-A) model and Apelblat-Jouyban-Acree (A-J-A) model. The maximum of root-mean-square deviation ( RMSD ), relative average deviation ( RAD ) and standard deviation ( SD ) predicted via three thermodynamic models were 1.78 × 10 −4 (DMF + water), 2.87 × 10 −2 (acetonitrile + water) and 1.79 × 10 −4 (DMF + water), respectively. In addition, the solvent effect between solute and solvent molecules was deduced by KAT-LSER model and the result showed that dipolarity/polarizability interactions between the solute and solvent molecules were dominant in the dissolution of fenoxaprop-p-ethyl. Finally, the preferential solvation parameter ( δx 1,3 ) of fenoxaprop-p-ethyl was obtained by the method of inverse Kirkwood–Buff integrals and the preferential dissolution behavior of each concentration range is explained by Lewis acid base theory. However, for acetonitrile + water, the change of δx 1,3 may be due to the polarization effects and it is not suitable for Lewis acid base theory.
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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.
研究领域:
化学工程
·
物理化学
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