Related papers: A Molecular Dynamics Computer Simulation Study of …
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
Dynamics of a coarse-grained model for the room-temperature ionic liquid, 1-ethyl-3-methylimidazolium hexafluorophosphate, couched in the united-atom site representation are studied via molecular dynamics simulations. The dynamically…
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…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
To understand the non-exponential relaxation associated with solvation dynamics in the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate, we study power spectra of the fluctuating Franck-Condon energy gap of a diatomic probe…
We employ an elastic line model to investigate the steady-state properties and non-equilibrium relaxation kinetics of magnetic vortex lines in disordered type-II superconductors using Langevin molecular dynamics (LMD). We extract the…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
Much of our knowledge about dynamics and functionality of molecular systems has been achieved with femtosecond time-resolved spectroscopy. Despite extensive technical developments over the past decades, some classes of systems have eluded…
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…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We demonstrate the application of implanted-ion $\beta$-detected NMR as a probe of ionic liquid molecular dynamics through the measurement of $^8$Li spin-lattice relaxation (SLR) and resonance in 1-ethyl-3-methylimidazolium acetate. The…