Related papers: A molecular dynamics simulation study on the frust…
Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and their applications have been demonstrated to be one of emerge research topics in the field of catalysis. Previous studies have shown that the thermodynamics of these…
Typically, a Lewis acid and a base react with each other and form classic acid base adducts. The neutralization reaction is however prevented by the introduction of bulky substitutes and this interesting finding leads to a new concept…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The surface frustrated Lewis pairs (SFLPs) open up new opportunities for substituting noble metals in the activation and conversion of stable molecules. However, the applications of SFLPs on a larger scale are impeded by the complex…
In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium…
A theory for sequence dependent liquid-liquid phase separation (LLPS) of intrinsically disordered proteins (IDPs) in the study of biomolecular condensates is formulated by extending the random phase approximation (RPA) and field-theoretic…
This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…
The nonlinear fluid theory developed by Schamel suggests a modified KdV equation to describe the temporal evolution of ion acoustic (IA) solitons in the presence of trapped electrons. The validity of this theory is studied here by verifying…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution. However, as system sizes and simulation…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
In this study, we examine the impact of imidazolium based ILs on the viscoelasticity, dynamics, and phase behavior of two model membrane systems, (i) lipid monolayers and (ii) unilamellar vesicles composed of dipalmitoylphosphatidylcholine…