DFT study on the nature of interaction of ionic liquids with self-assembled belt[14]pyridine

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-01-22 DOI:10.1016/j.mssp.2025.109308

Annum Ahsan , Malai Haniti Sheikh Abdul Hamid , Imene Bayach , Nadeem S. Sheikh , Muhammad Umair Ashraf , Muhammad Yar , Khurshid Ayub

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引用次数: 0

Abstract

Ionic liquids (ILs) are salts (which exist in liquid state) with numerous unique characteristics having extensive applications in various fields. However, there are constraints to their widespread usage in various applications due to comparatively high viscosity resulting in their slow mass transfer rates. To cope with this problem, encapsulation of ILs has been proved to be advantageous. Herein, an absolutely new approach for encapsulation of ILs is studied. We have studied the self-assembly of nitrogen-based belt[14]pyridine units (BP) resulting into generation of self-assembled nanotubes for the purpose of encapsulation of ILs. The assembly of these belts is a thermodynamically viable process which is proved through interaction energy (E_int) value equal to −87.26 kcal/mol. After the successful assembly of belt units, three different ILs i.e., tetramethylammonium chloride (TMACl), methylpyridinium hexafluorophosphate (MPHP) and 1,3-dimethylimidazolium chloride (MIMCl) have been encapsulated separately inside the cavity with E_int ranging from −50.65 to −66.96 kcal/mol. The successful transfer of charge showing strong interactions between BP and ILs has been studied through natural bond orbital (NBO) analysis which is validated further through electron density differences (EDD) analysis. In addition, the type of interactions involved in encapsulating ILs inside BP's cavity and strength of these interactions is studied through NCI and QTAIM analysis. Both QTAIM and NCI analyses show that van der Waals forces stabilize ionic liquids inside BP cavity. Comparison shows the best results for MPHP encapsulation inside BP i.e., the highest interaction energy, the more transfer of charge and the stronger forces of interactions. Additionally, dynamical stability of assembled belt[14]pyridine units after introduction of ionic liquids into the cavity are studied through AIMD, ab initio molecular dynamics analysis. The results show that belts in assembled form are suitable for ionic liquids' encapsulation. We hope that the new assembled belt[14]pyridine based ENIL systems will be applicable in an expansive array of different fields.

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.