Microstructural and dynamical heterogeneities in ionic liquids

YL Wang, B Li, S Sarman, F Mocci, ZY Lu… - Chemical …, 2020 - ACS Publications
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …

An overview of structure and dynamics associated with hydrophobic deep eutectic solvents and their applications in extraction processes

A Malik, HS Dhattarwal, HK Kashyap - ChemPhysChem, 2022 - Wiley Online Library
Recent development of novel water‐immiscible green solvents known as hydrophobic deep
eutectic solvents (HDESs) has opened the gates for applications requiring media where the …

Influence of hydration on the structure of reline deep eutectic solvent: A molecular dynamics study

P Kumari, Shobhna, S Kaur, HK Kashyap - Acs Omega, 2018 - ACS Publications
In this article, we have performed an all-atom molecular dynamics simulation study to
investigate the influence of water on the molecular level arrangement of reline deep eutectic …

Synthesis of pyrrolidinium-type poly (ionic liquid) membranes for antibacterial applications

J Qin, J Guo, Q Xu, Z Zheng, H Mao… - ACS applied materials & …, 2017 - ACS Publications
Pyrrolidinium-type small molecule ionic liquids (ILs), poly (ionic liquid)(PIL) homopolymers,
and their corresponding PIL membranes were synthesized and used for antibacterial …

Anatomy of microscopic structure of ethaline deep eutectic solvent decoded through molecular dynamics simulations

S Kaur, A Malik, HK Kashyap - The Journal of Physical Chemistry …, 2019 - ACS Publications
Atomistic molecular dynamics simulations have been performed to investigate the
microscopic structure of ethaline deep eutectic solvent (DES), a mixture of choline chloride …

Nanoscale spatial heterogeneity in deep eutectic solvents

S Kaur, A Gupta, HK Kashyap - The Journal of Physical Chemistry …, 2016 - ACS Publications
In this article, we report a molecular dynamics simulation study on the X-ray and neutron
scattering structures of deep eutectic solvents (DESs) and show that the DESs studied …

Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study

S Kaur, S Sharma, HK Kashyap - The Journal of chemical physics, 2017 - pubs.aip.org
We apply all-atom molecular dynamics simulations to describe the bulk morphology and
interfacial structure of reline, a deep eutectic solvent comprising choline chloride and urea in …

Theory of transport in highly concentrated electrolytes

M Schammer, B Horstmann, A Latz - Journal of The …, 2021 - iopscience.iop.org
Ionic liquids are promising candidates for novel electrolytes as they possess large
electrochemical and thermodynamic stability and offer a high degree of tunability. As purely …

CO2/CH4 and H2S/CO2 Selectivity by Ionic Liquids in Natural Gas Sweetening

L Wang, Y Xu, Z Li, Y Wei, J Wei - Energy & fuels, 2018 - ACS Publications
CO2 and H2S in natural gas usually lead to low caloric value and corrosion of the
transportation pipeline, and hence, separating CO2/CH4, H2S/CH4, and H2S/CO2 is …

How hydrogen bond donor acceptor ratio and water content impact heterogeneity in microstructure and dynamics of N, N-diisooctylacetamide and decanol based …

MK Jha, A Malik, HK Kashyap - Journal of Molecular Liquids, 2023 - Elsevier
Recently hydrophobic deep eutectic solvents (HDESs) have emerged as a potential green
alternative media for the extraction of compounds from aqueous environment, and their …