基于实验和量子计算化学的丙烯腈废气吸收剂优化

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-12 DOI:10.1016/j.molliq.2025.127569

Yanyu Wei , Zekai Jin , Li Wang , Sisi Li , Gang Zhang , Zhengchun Cai , Yonghong Li , Bo Fu

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引用次数: 0

摘要

本研究旨在开发一种高效的丙烯腈（an）废气吸收剂。在工业上，选用高效的吸收剂是提高废气吸收效率的有效途径。根据气液分配系数初步筛选了13种常见溶剂，并选择了nmp、TEA、SUL、TGDE和tgbe 5种溶剂进行进一步研究。采用先进的计算方法，包括静电势（ESP）分析、分子中原子（AIM）分析、独立梯度模型（IGM）分析和对称自适应摄动理论（SAPT）能量分解，分析了AN与这些溶剂之间的分子相互作用。结果表明，色散力和静电力是影响AN与吸收剂相互作用的主要因素。基于这些计算结果，以TGBE为主要溶剂，与其他助溶剂联合进行了实验测试。TGBE和SUL复合溶剂的性能最好，经过9次吸附-解吸循环后，吸附效率仍保持在93.5%以上，具有较强的再生潜力和实际应用价值。本研究为设计有效的AN处理吸收剂提供了有价值的见解，并支持可持续工业实践的发展。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Optimization of acrylonitrile exhaust gas absorbent based on experimental and quantum computational chemistry

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Optimization of acrylonitrile exhaust gas absorbent based on experimental and quantum computational chemistry

This study aims to develop an efficient absorbent for acrylonitrile (AN) waste gas. In industry, choosing an efficient absorbent is an effective way to improve the efficiency of exhaust gas absorption. Thirteen common solvents were initially screened based on their gas–liquid partition coefficients, and five solvents—NMP, TEA, SUL, TGDE, and TGBE—were selected for further investigation. The molecular interactions between AN and these solvents were analyzed using advanced computational methods, including electrostatic potential (ESP) analysis, atoms in molecules (AIM) analysis, independent gradient model (IGM) analysis, and symmetry-adapted perturbation theory (SAPT) energy decomposition. The results revealed that dispersion and electrostatic forces were the primary contributors to the interactions between AN and the absorbents. Based on these computational findings, experimental tests were conducted using TGBE as the main solvent combined with other co-solvents. The composite solvent of TGBE and SUL demonstrated the best performance, maintaining an absorption efficiency above 93.5% after nine absorption–desorption cycles, indicating strong regeneration potential and practical applicability for AN waste gas treatment. This study provides valuable insights into the design of efficient absorbents for AN treatment and supports the development of sustainable industrial practices.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.