Molecular modeling of water-in-salt electrolytes: A comprehensive analysis of polarization effects and force field parameters in molecular dynamics simulations
Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …
electrolytes in battery applications, requires proper consideration of polarization …
Structure and Conformational Properties of a Short Polyaniline Chain in a Mixture of Water and Ionic Liquid [1-Ethyl-3-methyl-imidazolium][bistriflimide] Investigated by …
CD Gandhi, P Sappidi - The Journal of Physical Chemistry B, 2023 - ACS Publications
Development of antifouling membranes for water treatment using conducting polymers and
their composites is a fundamental strategy to mitigate the fouling. This manuscript presents …
their composites is a fundamental strategy to mitigate the fouling. This manuscript presents …
Molecular Dynamics Simulations for Understanding the Structure and Dynamics of Na+ Ions in Water-Mixed Ionic Liquid Electrolytes: The Role of Anions
In this paper, we have performed all-atom molecular dynamics simulations to understand the
structure, dynamics, and thermodynamic behavior of Na+ ions in water-mixed ionic liquids …
structure, dynamics, and thermodynamic behavior of Na+ ions in water-mixed ionic liquids …
The influence of anions in the ionic liquid-water mixtures on the conformational structures of emeraldine base and emeraldine salt form of polyaniline
CD Gandhi, P Sappidi - Journal of Molecular Liquids, 2024 - Elsevier
The development of antifouling membranes for water filtration applications is challenging.
Conducting polymers can show enhanced antifouling characteristics by blending with …
Conducting polymers can show enhanced antifouling characteristics by blending with …
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and …
In this paper, we have performed an all-atom molecular dynamics simulation to understand
the structure and dynamics of Na+ ions in water mixed Ionic liquids (Water in Ionic liquid) …
the structure and dynamics of Na+ ions in water mixed Ionic liquids (Water in Ionic liquid) …
Construction of a Polarizable Force Field for Molecular Dynamics Simulation of a NaOTF Water-In-Salt Electrolyte
To model a NaOTF Water-in-Salt (WiS) electrolyte using classical Molecular Dynamics (MD)
simulations, we explore various force fields where atomic polarization is accounted for at …
simulations, we explore various force fields where atomic polarization is accounted for at …