Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap
substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion …

The structure and diffusion properties have been studied for ethanol/water mixtures at
298.15 K and atmospheric pressure by molecular dynamics (MD) simulation. The …

We have computed the Soret coefficient in aqueous mixtures using a boundary driven
nonequilibrium molecular dynamics algorithm and standard molecular force fields. The …

Fully atomistic molecular dynamics simulations have been performed on aqueous solutions
of polyvinyl alcohol (PVA) to get some insight into the effect of water content on PVA …

Simulations of a flexible model of the tri-iodide ion have been used to study the effects of
temperature and solvent on the vibrational energy relaxation rate and the pure dephasing …

Dynamical properties of low weight alcohols have been analyzed both in the liquid and the
supercooled states. Realistic interatomic potential models for methanol and ethanol have …

Dynamic heterogeneities in a supercooled system of diatomic molecules with an associated
dipole moment have been investigated. To this end, three-time correlation functions have …

The dynamics of the rigid diatomic molecules in a supercooled liquid state is investigated by
molecular dynamics simulations. We define two different non-Gaussian parameters for the …

Combining Raman spectroscopy with density functional theory, the populations of the trans-
and gauche-ethanol conformers are investigated in carbon tetrachloride (CCl4) and carbon …

The primary aim of the thesis is the exploration of structural and dynamical properties of
graphene-based membranes and nanoconfined water within the framework of large-scale …