INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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2019
·
IF 3.375
Jingxing Cheng,Kun Zhu,Houfang Lu,Hairong Yue,Changjun Liu,Bin Liang,Siyang Tang
CO2 emissions reduction has become a hot issue to relieve global warming in recent years. CO2 absorption with amines aqueous solutions is a promising method for its capture, and increasing CO2 capacity and reducing energy consumption are essential for its application. In this work, a data set of 29 different amines was regressed with genetic function approximation (GFA) and artificial neural network (ANN) algorithm to find a predictive quantitative relationship between amine structure and CO2 absorption capacity. Density functional theory (DFT) methods at levels B3LYP and 6-311+g (d,p) were used to optimize the structures. Both reactants and products were introduced in regression, and an optimal model with best relevance and predictability for CO2 absorption at 313 K was obtained and experimentally confirmed. Descriptors analysis showed that reducing the number of hydroxyl groups, increasing molecular mass, and changing steric effect of amine structure would increase its CO2 absorption capacity. Two new amine structures predicted with high absorption capacity were proposed.
研究领域:
环境化学
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计算化学
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化学工程
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气候变化缓解
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材料科学
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DOI
高影响因子
Innovative Food Science & Emerging Technologies
·
2026
·
IF 6.9
Zhaoyu Wang,Weiliang Hua,Yihua Zhou,Liang Pan,Yanhong Bi,Guangfu Song
The molecular basis of deep eutectic solvent (DES)-mediated extraction of arbutin was investigated using a computational chemistry method for the first time to uncover the impressionable chemical functionality of DESs. The hydrogen-bonding interactions among hydrogen bond acceptors, hydrogen bond donors, and arbutin were investigated based on density functional theory, through electrostatic potential (ESP) distribution, molecular polarity index (MPI), independent gradient model based on Hirshfeld partition (IGMH), and atoms-in-molecules (AIM) analyses. ChCl/LA (1:3) exhibited superior extraction efficiency for arbutin among the examined DESs. The ESP distribution matching study revealed that CA, LA, Gly, and PG displayed a higher overall charge distribution compatibility with ChCl than UR. In the DES–arbutin systems, ChCl/LA (1:3) showed its strongest and most stable binding characteristic with arbutin, as evidenced by the optimal electrostatic matching and the highest MPI value with arbutin. IGMH analysis indicated that both the hydroxyl and carboxyl groups in LA endowed a stronger hydrogen-bonding interaction between arbutin and ChCl/LA compared to that between arbutin and ChCl/Gly and ChCl/UR. This was further supported by the fact that the absolute value of the interaction energy of ChCl/LA (1:3) (−30.33 kcal/mol) was higher than those of other DESs (−15.86 to −26.26 kcal/mol). Moreover, AIM analysis revealed that the highest bond critical point (BCP) electron density of ChCl/LA (1:3)–arbutin was at BCP 236 (O 1 ···H 34 O) = 0.0488 a.u., corresponding to a hydrogen bond energy of −10.1534 kcal/mol, indicating the strongest hydrogen bond interaction. These findings provide a novel molecular-scale rationale for designing effective DESs for natural-product extraction.
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JOURNAL OF MATERIALS SCIENCE
·
2026
·
IF 4.4
Zhang Yong,Jiao Gongao,Ding Zuozhe,Zhang Dongzhi
Hydrogen Sulfide (H 2 S) gas can cause physiological discomfort at low concentrations and is lethal at high concentrations. It is one of the major pollutants in the petrochemical industry. In this article, carbon-modified WO 3 nanoparticle gas-sensitive sensing materials were synthesized using the hydrothermal method, and high-performance H 2 S gas-sensitive sensing devices were fabricated. At a doping ratio of 2:3, the optimal working temperature for the carbon-modified WO 3 (C-WO 3 ) nanoparticles is 160 °C. It exhibits a response value of 23.7 for 10 ppm of H 2 S gas, with a response and recovery time of 6 s/64 s. The material demonstrates excellent selectivity, repeatability, and long-term stability for detecting H 2 S gas. These outstanding performance characteristics make it a promising candidate for H 2 S gas detection applications. This modification enhances the material’s gas-sensing performance and its resistance to interference. Finally, first-principles calculations revealed the mechanism behind the improvement in the H 2 S gas-sensing performance of carbon-modified WO 3 sensing materials.
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INORGANICA CHIMICA ACTA
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2026
·
IF 3.3
Xiao-Shuo Wu,Yi Chen,Yan-Fen Peng,Shu-Fen Gong,Shan-Qing Li
A new phosphorescent coordination polymer [Pb(2-ClNA) 2 ] n ( 1 ) (2-ClNA = 2-chloronicotinate) was synthesized by the solvent method and characterized using microanalysis, IR spectrum, and thermogravimetric analysis. Single crystal structure analysis reveals that 1 crystallizes in the orthorhombic space group P 2 1 2 1 2 1 . In the structure of 1 , the Pb 2+ ion is seven-coordinated with a holodirected coordination geometry. Two kinds of inequivalent 2-chloronicotinate ligands link Pb 2+ ions to form a three-dimensional (3-D) network framework in μ 3 -κ 2 O1, O2: κ 1 O1: κ 1 O2 and μ 3 -κ 1 O3: κ 1 O4: κ 1 N2 modes, respectively. The 2-chloronicotinate ligands are evenly distributed around the Pb 2+ ions, and π⋯π stacking occurs only in two directions. At ambient conditions, 1 emits bright cyan phosphorescence with a lifetime of 2.76 ms and an absolute quantum yield as high as 16.25% under ultraviolet irradiation. Photophysical analysis reveals that the luminescence of 1 arises from the n → π* transition of the 2-chloronicotinate ligand. The density functional theory (DFT) calculations clarify the luminescence process, confirming that the phosphorescence of 1 is attributed to ligand-centered emission and that the 6s states of the Pb 2+ ions play a significant role in it.
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CERAMICS INTERNATIONAL
·
2026
·
IF 6
Jiahui Ma,Jinchi Chen,Jie Cheng,Zhimin Chai,Yating Huang,Shirong Ge
Achieving a simultaneous enhancement of material removal efficiency and surface quality remains a central challenge in chemical mechanical polishing (CMP) of silicon dioxide. Conventional CeO 2 abrasives, despite their high chemical activity, are prone to agglomeration and cause detrimental scratches. To address this, a core-shell structured poly(methyl methacrylate)@CeO 2 (PMMA@CeO 2 ) composite abrasive was rationally designed and synthesized, in which flexible PMMA microspheres serve as the core and epitaxially grown CeO 2 nanocrystals form the active shell. By precisely controlling the Ce precursor concentration from 2 to 20 mmol, the CeO 2 loading can be systematically tuned from approximately 15 wt% to a saturation level of ∼31.5 wt%, demonstrating a well-bounded and highly controllable synthesis. Comprehensive characterizations confirm the uniform core-shell morphology, high crystallinity, and a consistent high relative Ce 3+ whose absolute number increases with the tunable CeO 2 loading. The optimized abrasive achieves a material removal rate of 102 nm/min and an ultra-low surface roughness of 0.112 nm on SiO 2 film, approaching atomic-level smoothness. Density functional theory calculations suggest that the work function difference between CeO 2 (111) and SiO 2 (001) drives directional electron transfer from CeO 2 to SiO 2 . This electron redistribution strengthens the topmost Si-O bond via chemisorption while imposing tensile stress that elongates and weakens the sub-surface Si-O bonds, potentially promoting preferential cleavage under mechanical shear. This atomic-scale insight, combined with the mechanical buffering effect of the PMMA core, establishes a unique synergy in which the CeO 2 shell provides high chemical activity for efficient material removal and the PMMA core suppresses scratching to ensure atomically smooth, low-damage finishing. This work provides a rational design paradigm for core-shell abrasives and a fundamental theoretical basis for next-generation high-performance CMP materials.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2025
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IF 6.3
Gongao Jiao,Peilin Jia,Yong Zhang,Hao Zhang,Jieshuo Zhai,Zuozhe Ding,Dongzhi Zhang
In this work, Fe 2 O 3 nanoparticles were synthesized through a simple hydrothermal method, and a high-performance Fe 2 O 3 -In 2 O 3 heterojunction hydrogen sensor was successfully fabricated via electrospinning. The morphology and elemental composition of the composite material were characterized through scanning electron microscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy. A systematic performance test of the sensor was conducted using an experimental testing platform. The optimal doping ratio of Fe 2 O 3 was explored, and the sensor's optimal operating temperature was found to be 280°C. At this temperature, the sensor exhibited a response of 32.95 to 2000 ppm hydrogen, which is 7.6 times higher than that of the pristine In 2 O 3 , along with rapid response/recovery times (1.5 s/16 s), rosy selectivity, and stability. The improved sensor performance can be primarily ascribed to the creation of the heterojunction and the expanded specific surface area of the materials. The adsorption energy, charge transfer, and other properties of the Fe 2 O 3 -In 2 O 3 composite were calculated using density functional theory, further elucidating the reasons for the improvement in sensor performance.
研究领域:
材料科学
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传感器技术
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计算化学
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DOI
高影响因子
Journal of Chemical Information and Modeling
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2024
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IF 5.6
Xu Li,Haoliang Zhong,Haoyu Yang,Lin Li,Qingji Wang
Nucleophilic index (NNu) as a significant parameter plays a crucial role in screening of amine catalysts. Indeed, the quantity and variety of amines are extensive. However, only limited amines exhibit an NNu value exceeding 4.0 eV, rendering them potential nucleophiles in chemical reactions. To address this issue, we proposed a computational method to quickly identify amines with high NNu values by using Machine Learning (ML) and high-throughput Density Functional Theory (DFT) calculations. Our approach commenced by training ML models and the exploration of Molecular Fingerprint methods as well as the development of quantitative structure–activity relationship (QSAR) models for the well-known amines based on NNu values derived from DFT calculations. Utilizing explainable Shapley Additive Explanation plots, we were able to determine the five critical substructures that significantly impact the NNu values of amine. The aforementioned conclusion can be applied to produce and cultivate 4920 novel hypothetical amines with high NNu values. The QSAR models were employed to predict the NNu values of 259 well-known and 4920 hypothetical amines, resulting in the identification of five novel hypothetical amines with exceptional NNu values (>4.55 eV). The enhanced NNu values of these novel amines were validated by DFT calculations. One novel hypothetical amine, H1, exhibits an unprecedentedly high NNu value of 5.36 eV, surpassing the maximum value (5.35 eV) observed in well-established amines. Our research strategy efficiently accelerates the discovery of the high nucleophilicity of amines using ML predictions, as well as the DFT calculations.
研究领域:
化学信息学
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计算化学
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DOI
PubMed
高影响因子
Crystals
·
2025
·Vol. 15
·期 12
·1064
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IF 2.4
Yuxing Lei,Bo Li,Mengyao Zhu,Jiao Sun,Haitao Yang
The potential of graphene for electric field sensing is limited by its zero bandgap. This study employs a combined first-principles and experimental approach to enhance its response via heterojunctions with ZnO, SnO2, and Al2O3. Calculations reveal spontaneous formation and interfacial charge transfer in all systems, with SnO2/graphene exhibiting the most significant charge transfer (0.3636 e) and inducing a finite bandgap (0.017–0.064 eV). Experimentally, SnO2-graphene/PDMS composites demonstrated the highest relative permittivity (3.19) and a 7.76% increase in normalized induced voltage over pure PDMS within 50 Hz–50 kHz. This work establishes a direct correlation between interfacial charge transfer, bandgap opening, and macroscopic dielectric enhancement, identifying SnO2/graphene as the optimal heterojunction. The integrated multi-scale methodology provides a clear design principle for high-performance, graphene-based field-sensitive materials.
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DOI
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PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
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2025
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IF 7.8
Hang Chen,Xiong Tong,Ruiqi Xie,Xian Xie,Pulin Dai,Qiang Song,Peiqiang Fan,Yuanlin Ma
In industrial production, lime on the pyrrhotite surface need to be removed using inorganic acids for activated flotation. However, inorganic acid reagents need to be replaced due to their causing severe environmental disasters with large consumption. In this study, the effects of two green organic acids with structures similar to that of pyrrhotite were investigated by micro-flotation experiments and density functional theory (DFT) calculations.The flotation experiments of micro and actual ore confirmed that oxalic acid could effectively reduce lime from the pyrrhotite surface. In the micro flotation experiment, the pyrrhotite recovery increases from 10.98% to 83.7% when the lime dosage is 500 mg/L, oxalic acid dosage 8.0 × 10 -3 mol/L at an acidic environment with pH is 5. But, the recovery only increases from 6.15% to 19.24%, when the acetic acid was added with a dosage of 16 × 10 -3 mol/L and pH is 6. Further investigation using DFT and frontier molecular orbital theory revealed that oxalic acid could increase the charge exchange with Ca 2+ in CaOH + due to its double carboxyl group structure. Therefore, the resulting Ca-O bonds are stronger than the Ca-S bonds formed between CaOH + and the mineral surface. Consequently, the Ca-S bonds break. Due to its single carboxyl group structure, acetic acid exhibits a weaker charge exchange capability than oxalic acid and does not cause the complete breaking of the Ca-S bonds. The actual ore closed-circuit test further verified that the iron concentrate grade was 2.13% and the sulfur grade was reduced by 90.15%. These findings highlight the potential of oxalic acid as a more sustainable and environmentally friendly substitute for inorganic acids, offering improved flotation performance while reducing the environmental impact of minerals separation.
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Reaction Chemistry & Engineering
·
2024
·
IF 3.4
Jie Zhou,Zhen Liu,Zhihua Zhu,Zuoxiang Zeng,Li Sun
An examination of the temporal dynamics of the moisture curing process of polyurethane (PUR) hot melt adhesives under varied humidity (65–85% RH) and temperature (20–40 °C) was performed via in situ Fourier transform infrared (FTIR) spectroscopy. The commencement of the moisture curing for PUR was substantiated by a reduction in peak intensity at 2271 cm−1. The data revealed that the nascent phase of the moisture curing reaction aligns with the first-order reaction kinetics. Further, there was a noticeable acceleration in the rate of the PUR's moisture curing reaction with an increment in environmental humidity and temperature. Density functional theory (DFT) was harnessed to delve into the effects of additional water clusters on the PUR's moisture curing progression. The theoretical model proposed that these additional water molecules catalyzed the hydrogen transfer, thus bolstering the moisture curing reaction, a finding that corroborated with our empirical observations.
研究领域:
化学
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材料科学
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JOURNAL OF MOLECULAR STRUCTURE
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2013
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IF 1.404
Xue Chen,Yongjun Hu,Jiao Gao
2-Aminothiazole, as a typical heterocyclic amine, may exist amino-imino tautomeric equilibrium in nature. In present report, the optimized structural parameters and vibrational wavenumbers of amino and imino tautomers of the molecule have been predicted by density functional theoretical (DFT) calculation. Comparing the experimental and the calculated Raman spectra, it indicates that the amino tautomer would be the main configuration in the 2-aminothiazole saturated solution. In the concentration-dependent SERS spectra of 2-aminothiazole adsorbed on gold nanoparticles , it is found that the tautomeric equilibrium shifts toward to the amino tautomer when the concentrations is decreased. While the amino tautomer is end-on the surface through the nitrogen atom of thiazole ring at the higher concentrations, the molecule becomes to stand on the metal surface by interacting simultaneously with two nitrogen atoms of the molecule in the diluted solution.
研究领域:
物理化学
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光谱学
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理论化学
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纳米材料
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分析化学
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DOI
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2020
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IF 3.232
Qi Zhou,Yun Shen,Yin Li,Li Xu,Yingxiang Cai,Xiaohua Deng
Carbamazepine cocrystals with nicotinamide , saccharin and fumaric acid were synthesized and characterized by time-domain terahertz spectroscopy . Lattice vibrations of cocrystals with their individual constituents were investigated by means of the dispersion-corrected density functional theory with and without cell parameter constraints. The simulated THz spectra successfully reproduce the features of all the crystals in their experimental spectra. A better agreement between experimental and theoretical THz spectra is achieved when the cell parameter constraints are applied in geometry optimization. Some intensive modes of neat carbamazepine and cocrystals were discussed in terms of the motions of hydrogen bonds . The effect of lattice vibration on these cocrystallizations was further examined to gain insights into the thermodynamics. It is found that lattice vibration is favorable for all these cocrystal formations.
研究领域:
药物化学
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晶体学
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光谱学
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计算化学
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DOI
PubMed
高影响因子
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