Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
Structure and nanostructure in ionic liquids
Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …
Modeling of CO2 capture ability of [Bmim][BF4] ionic liquid using connectionist smart paradigms
The burning of fossil fuels produces large amounts of exhaust gases containing carbon
dioxide (CO 2). The emission of CO 2 into the atmosphere is widely known as the leading …
dioxide (CO 2). The emission of CO 2 into the atmosphere is widely known as the leading …
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) …
Simulating supercapacitors: can we model electrodes as constant charge surfaces?
Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon
electrodes are simulated using molecular dynamics. We compare a simplified electrode …
electrodes are simulated using molecular dynamics. We compare a simplified electrode …
Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments
F Dommert, K Wendler, R Berger, L Delle Site… - …, 2012 - Wiley Online Library
Classical molecular dynamics simulations are a valuable tool to study the mechanisms that
dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However …
dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However …
A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids
The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …
Anions, the reporters of structure in ionic liquids
JJ Hettige, HK Kashyap… - The journal of …, 2013 - ACS Publications
In this work we compare the role that different anions play in the structure function S (q) for a
set of liquids with the same cation. It is well established that because of their amphiphilic …
set of liquids with the same cation. It is well established that because of their amphiphilic …
A molecular dynamics simulation study of the electric double layer and capacitance of [BMIM][PF 6] and [BMIM][BF 4] room temperature ionic liquids near charged …
A molecular dynamics simulation study of electric double layer (EDL) structure and
differential capacitance (DC) of two 1-butyl-3-methylimidazolium (BMIM)-based room …
differential capacitance (DC) of two 1-butyl-3-methylimidazolium (BMIM)-based room …
Influence of solvation on the structural and capacitive properties of electrical double layer capacitors
We use molecular dynamics simulations to explore the impact of a non-ionic solvent on the
structural and capacitive properties of supercapacitors based on an ionic liquid electrolyte …
structural and capacitive properties of supercapacitors based on an ionic liquid electrolyte …