Molecular Origin of the Sign Preference of Ion- Induced Heterogeneous Nucleation in a Complex Ionic Liquid–Diethylene Glycol System

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Keshavarz , F , Kubecka , J , Attoui , M , Vehkamäki , H , Kurten , T & Kangasluoma , J 2020 , ' Molecular Origin of the Sign Preference of Ion- Induced Heterogeneous Nucleation in a Complex Ionic Liquid–Diethylene Glycol System ' , Journal of Physical Chemistry C , vol. 124 , no. 49 , pp. 26944–26952 . https://doi.org/10.1021/acs.jpcc.0c09481

Title: Molecular Origin of the Sign Preference of Ion- Induced Heterogeneous Nucleation in a Complex Ionic Liquid–Diethylene Glycol System
Author: Keshavarz, Fatemeh; Kubecka, Jakub; Attoui, Michel; Vehkamäki, Hanna; Kurten, Theo; Kangasluoma, Juha
Other contributor: University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
University of Helsinki, Department of Chemistry
University of Helsinki, INAR Physics


Date: 2020-11-23
Language: eng
Number of pages: 9
Belongs to series: Journal of Physical Chemistry C
ISSN: 1932-7447
DOI: https://doi.org/10.1021/acs.jpcc.0c09481
URI: http://hdl.handle.net/10138/336601
Abstract: Heterogeneous nucleation on charged seeds has been shown to frequently prefer a given sign of electrical charge (anion or cation), at constant seed size and (apparent) chemical composition. For some systems, this sign preference can be readily understood in terms of individual chemical interactions. However, experiments are in general unable to provide satisfying molecular-level explanations for the sign preference of chemically complex systems. Here, we experimentally demonstrate a positive sign preference for charged ionic liquid seeds (CILS) with diethylene glycol vapor (DEG) and explain the physicochemical origins of this preference via quantum chemical calculations. The computational results show that all enthalpies and free energies for adsorption of DEG onto the CILS clusters are lower for the positively charged seeds compared to those for the negatively charged seeds. The main reason for this difference is the stronger hydrogen bonds in the cationic clusters originating from the ability of imidazolium-based cations to act as hydrogen bond acceptors.
Subject: 116 Chemical sciences
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