Probing translational and rotational dynamics in hydrophilic/hydrophobic anion based imidazolium ionic liquid-water mixtures

Soft Matter
Praveen KumarArun Venkatnathan

Abstract

In this investigation, we examine the effect of water concentration and temperature on the dynamical properties of [Hmim][Cl] and [Hmim][NTf2] ionic liquids (ILs). The dynamical properties such as translational diffusion coefficients, ion-pair lifetimes, and rotational correlation times are calculated using molecular dynamics simulations. The simulations predict that water concentration also significantly impacts the magnitude of dynamical properties. At low, intermediate and high water concentrations, the following trend in diffusion coefficients is seen: Cl- > Hmim+; Cl- > NTf2-; Hmim+ ([Hmim][Cl]) > Hmim+ ([Hmim] [NTf2]). At ultra-low water concentrations of [Hmim][Cl] IL, several bridge like configurations form between water molecules and Cl- anions, which are supported by a complex distribution of water clusters. The effect of an increase in the water concentration leads to a decrease in ion-pair lifetimes between the Hmim+ cations and Cl-/NTf2- anions, which strongly correlates with the trends observed from the diffusion coefficients. A biexponential function was found to be the best fit for the RACF at neat/ultra-low water concentrations of [Hmim][Cl] and [Hmim][NTf2] ILs, whereas a single exponential function was suffic...Continue Reading

References

Oct 10, 2002·Chemical Reviews·Jairton DupontPaulo A Z Suarez
Aug 2, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Thorsten KöddermannRalf Ludwig
Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Jul 3, 2007·Journal of Colloid and Interface Science·Mara G FreireJoão A P Coutinho
Jul 18, 2008·Physical Chemistry Chemical Physics : PCCP·Andrew R PorterPaul L A Popelier
Aug 13, 2008·The Journal of Physical Chemistry. B·Youngseon Shim, Hyung J Kim
Oct 11, 2008·Angewandte Chemie·Koichi FuminoRalf Ludwig
Jul 14, 2009·The Journal of Physical Chemistry. B·Seiji TsuzukiMasayoshi Watanabe
Jun 25, 2010·The Journal of Chemical Physics·Heidrun V Spohr, G N Patey
Jun 10, 2011·The Journal of Physical Chemistry. B·Brett F GoodrichJoan F Brennecke
Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner
Oct 26, 2011·The Journal of Physical Chemistry. B·Hemant K KashyapClaudio J Margulis
Oct 9, 2012·Journal of Chemical Theory and Computation·Michael HaberlerOthmar Steinhauser
Mar 1, 2008·Journal of Chemical Theory and Computation·Berk HessErik Lindahl
Feb 26, 2016·Soft Matter·Debostuti Ghoshdastidar, Sanjib Senapati
Aug 11, 2016·The Journal of Physical Chemistry. B·Christopher A RumbleMark Maroncelli
Dec 23, 2016·Physical Chemistry Chemical Physics : PCCP·Umme SalmaKenneth R Seddon
Feb 6, 2018·The Journal of Physical Chemistry. B·Fardin KhabazRajesh Khare

❮ Previous
Next ❯

Citations

Dec 7, 2018·The Journal of Physical Chemistry. B·Takahiro Koishi
Jan 6, 2022·Physical Chemistry Chemical Physics : PCCP·Sanchari Bhattacharjee, Sandip Khan

❮ Previous
Next ❯

Methods Mentioned

BETA
NMR
X-ray

Software Mentioned

Emim
GROMACS

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.