Computer-aided ionic liquids design and molecular insight for chloromethane dehydration

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2025-01-24 DOI:10.1002/aic.18737

Fei Zhao, Yongqiang Cheng, Ruisong Zhu, Qinghua Liu, Shuqing Liu, Minghao Song, Qingzhi Lv, Bin Jiang, Zhigang Lei

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引用次数: 0

Abstract

In the process of butyl rubber production, excessive water content in chloromethane has a significant impact on the conversion and molecular weight distribution of the products. In this work, a computer-aided ionic liquids design method was used for solvent design in the chloromethane dehydration process. The generate-and-test method was utilized to solve the mixed-integer nonlinear programming problem formed in the design process. A multilayer perceptron was trained to predict the surface tension of ionic liquids. Quantum chemical calculations and molecular dynamics simulations were employed to test the dehydration performance of several designed ionic liquids. A candidate was selected for experimental synthesis and characterization. The impact of different ionic liquids on the vapor–liquid equilibrium of water was measured to confirm the feasibility, which indicates that the designed ILs exhibit a better dehydration potential compared to the basement solvent, 1-Ethyl-3-methylimidazolium tetrafluoroborate. Anions play a leading role in the dehydration process.

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来源期刊

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.