Related papers: Insights from Molecular Dynamics Simulations on St…
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…
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…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
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,…
Steric hindered frustrated Lewis pairs (FLPs) have been shown to activate hydrogen molecules, and their reactivity is strongly determined by the geometric parameters of the Lewis acid s and bases. A recent experimental study showed that…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
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…
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of…
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…
The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…