Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio

doi:10.1039/d3cp01670f

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	Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio
	Yao, Jie 1; Saielli, Giacomo 2,3; Meng, Fanlong 1,4; Wang, Yanting 1,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2023
卷号	25 期号:32 页码:21595-21603
ISSN号	1463-9076
DOI	10.1039/d3cp01670f
英文摘要	We perform molecular dynamics simulations to investigate the transition processes of [C-22/C(1)MIm](+)[NO3](-) binary mixtures by varying the cation ratio of C-22 to C-1 at a fixed temperature of 400 K. The cation ratio is tuned by ranging C-22 percentage from 0% to 100% with a fixed number of 4096 total simulated ion pairs. Our simulated-annealing results indicate that, at 400 K, pure C-1 is a homogeneous liquid whilst pure C-22 is an ionic liquid crystal (ILC) of smectic-B (SmB) type. With increasing C-22 percentage, the system goes through a first-order phase transition from homogeneous liquid to nano-fragment liquid in the range from 15% to 17.5%, during which some of the individual cationic alkyl side chains locally aggregate to form small bundles floating in the polar solvent composed of anions and cationic head groups. Although the side chains in each bundle are parallelly aligned, the bundles distribute randomly without a global orientation. As the C-22 percentage further increases, another first-order phase transition occurs to bring the system into the SmB ILC phase. Particularly, when the C-22 percentage is in the range from 45% to 50%, the SmB phase coexists with the liquid phase containing both individual and bundled alkyl side chains.
学科主题	Chemistry ; Physics
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/28049]
专题	理论物理研究所_理论物理所1978-2010年知识产出
作者单位	1.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd, POB 2735, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 3.CNR Inst Membrane Technol, Unit Padova, Via Marzolo 1, I-35131 Padua, Italy 4.Univ Padua, Dept Chem Sci, Via Marzolo 1, I-35131 Padua, Italy 5.Univ Chinese Acad Sci, Wenzhou Inst, Ctr Theoret Interdisciplinary Sci, 1 Jinlian Rd, Wenzhou 325001, Peoples R China
推荐引用方式 GB/T 7714	Yao, Jie,Saielli, Giacomo,Meng, Fanlong,et al. Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(32):21595-21603.
APA	Yao, Jie,Saielli, Giacomo,Meng, Fanlong,&Wang, Yanting.(2023).Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(32),21595-21603.
MLA	Yao, Jie,et al."Phase coexistence in [C22/C1MIm]+[NO3]- ionic-liquid mixtures and first-order phase transitions from homogeneous liquid to smectic B by varying the cation ratio".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.32(2023):21595-21603.