SEPARATION AND PURIFICATION TECHNOLOGY
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2018
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IF 3.927
Yuefei Zhang,Haibing Wang,Ningjie Sun,Ruan Chi
The mechanism of adsorption of dichromate by imidazole ionic liquid-bonded silica gel was studied. Two different adsorbents for adsorption of dichromate ions were synthesized and characterized. By static adsorption experiments, when the pH was 5.6 and the initial concentration of Cr was 200 μg/mL, the adsorption capacity of 1-methylimidazole ionic liquid-bonded silica gel (SilprMmimCl) and 1-ethylimidazole ionic liquid-bonded silica gel (SilprEmimCl) for Cr (VI) was 24.03 mg/g and 16.52 mg/g, respectively. To investigate the mechanism of adsorption on molecular scale, an simplified model of SilprMmimCl and SilprEmimCl have been modeled with [Mmim]Cl, [Emim]Cl, [Mmim][Cr 2 O 7 ] and [Emim][Cr 2 O 7 ]. The structures of related models were optimized at the B3LYP/6-311+G(d, p) level. The weak interaction between cations and anions of models was analyzed by vibration analysis and bond length analysis; the features of bonds at bond critical points and the variations of bond types was studied by Atoms In Molecules (AIM) theory. Simultaneously, noncovalent interactions were characterized and visualized by analysis of Reduced Density Gradient (RDG). Finally, The sequence of intra-molecular interaction energy is [Mmim][Cr 2 O 7 ], [Emim][Cr 2 O 7 ], [Mmim]Cl, [Emim]Cl from big to small, which demonstrates why SilprMmimCl and SilprEmimCl have a good adsorption capacity for dichromate and the adsorption capacity of SilprMmimCl is slightly more than that of SilprEmimCl.
研究领域:
环境科学
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计算化学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
AMINO ACIDS
·
2018
·Vol. 50
·期 11
·1549-1556
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IF 2.906
Huang Lu,Li Yanxia,Lin Qi,Lou Benyong,Chen Yiting
l -Proline-modified gold nanochannel membrane ( l -Pro-GNM) was prepared and applied for the enantioselective permeations of amino acid enantiomers including tyrosine (Tyr), tryptophan (Trp) and phenylalanine (Phe). Experimental results show that l -Pro-GNM has enantioselectivities for Tyr and Phe enantiomers. Furthermore, the chiral recognition mechanism was studied by density functional theory (DFT) and reduced density gradient (RDG). DFT computational results illustrate that the fundamental chiral recognition system contains two chiral selectors and one selectand, which can be used to evaluate the enantioselective efficiencies of other chiral compounds and the enantioselective ability of other potential amino acid-modified GNM. Finally, graphs obtained by RDG using Multiwfn show helpful visual interactions between the chiral selector and selectand. Results indicate that the electrostatic interaction and hydrogen bonding are responsible for the binding of the chiral selector and selectand, and the larger binding energy shows larger van der Waals interactions.
研究领域:
生物化学
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材料科学
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理论化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHEMICAL THERMODYNAMICS
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2025
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IF 2.2
Houchun Yan,He Ma,Xuqiang Li,Shaolong Dong,Qingsong Li
To separate higher-rank phenols from the coal tar, the model oil was constructed, and the separation efficiency of various solvents was analyzed using solvent power, selectivity, and performance index. The liquid-liquid equilibrium data of cumene + {4-ethylphenol, 4-propylphenol, 2-allylphenol, and 2-isopropylphenol} + ethanolamine was measured at 298.2 K and 101.3 kPa, and the distribution coefficient and separation factor were calculated. Furthermore, the NRTL and UNIQUAC models were correlated with the LLE data, and the model parameters were tested by the GMcal_TieLinesLL tool, which shows that the results meet the Gibbs stability criteria. The separation mechanism was explored by analyzing σ-profile, deformation charge density, interaction energy, and RDG analysis.
研究领域:
化学工程
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分离科学
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物理化学
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煤化学
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热力学
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分析化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2025
·
IF 2.1
He Ma,Houchun Yan,Menghao Du,Yingmin Yu,Qingsong Li
To separate methyl 2-hydroxyisobutyrate from an aqueous solution, alkyl alcohols were selected as extractants. The liquid–liquid equilibrium data for the system {water + methyl 2-hydroxyisobutyrate + extractants (1-hexanol, 1-heptanol, 1-octanol, and 1-nonanol)} were determined at a temperature of 303.2 K. The partition coefficients and separation factors were calculated to assess the effectiveness of the extraction process. Additionally, the data were correlated using the NRTL and UNIQUAC models, with parameter regression conducted accordingly. The GMcal_TieLinesLL tool was utilized to evaluate the regression model parameters, and the results conformed to the Gibbs stability criterion. The present study further investigates the separation mechanism through analyses of σ-profile, deformation charge density, interaction energies, and Reduced Density Gradient (RDG) analysis. Ultimately, it was concluded that 1-nonanol exhibited the most effective extraction performance.
研究领域:
化学工程
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分离过程
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物理化学
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热力学
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萃取
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分子建模
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）