Unknown crystal-like phases formed in an imidazolium ionic liquid: A metadynamics simulation study

Author:

Nada Hiroki1ORCID

Affiliation:

1. Graduate School of Engineering, Tottori University , 4-101 Koyama-Minami, Tottori 680-8552, Japan

Abstract

Crystal polymorphism of complex liquids plays a crucial role in industrial crystallization, food technology, pharmaceuticals, and materials engineering. However, the experimental identification of unknown crystal structures can be challenging, particularly for high-viscosity complex liquids, such as ionic liquids (ILs). In this study, we performed a molecular dynamics simulation coupled with metadynamics to investigate an imidazolium IL (1-alkyl-3-methylimidazolium hexafluorophosphates). The simulation employed two distinct radial-distribution functions, represented by Gaussian window functions as collective variables, and revealed at least two crystal-like phases distinct from the known α and β crystal phases typically formed by this IL. Additionally, the simulation unveiled a unique phase characterized by the ordered spatial arrangement of anion aggregations. These crystal-like and unique phases emerged regardless of the potential used. The simulation methodology presented here is broadly applicable for exploring unknown phases in complex systems and contributes to the design of functional materials, such as porous ILs for gas molecule capture and separation.

Funder

Japan Society for the Promotion of Science

Publisher

AIP Publishing

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3