4 research outputs found
Characterization of the MethaneāGraphene Hydrophobic Interaction in Aqueous Solution from <i>Ab Initio</i> Simulations
In
this article, the interaction between a methane molecule and
a graphene plane in liquid water has been characterized employing
DFT-based free energy Molecular Dynamics calculations. This system
represents a good model to understand the generic interaction between
a small hydrophobic solute (methane molecule) and an extense hydrophobic
surface (graphene plane). The structural and dynamical properties
of graphene and methane hydration water are analyzed and found to
be closely related to the main features of the potential of mean force.
The results could be used in coarse-grained models to take into account
the effect of the hydrophobic interaction in realistic systems relevant
to experiment
On the Solvation of the Zn 2+
The solvation properties of the Zn2+ ion in methanol solution have been investigated using a combined approach based on molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) experimental results. The quantum mechanical potential energy surface for the interaction of the Zn2+ ion with a methanol molecule has been calculated taking into account the effect of bulk solvent by the polarizable continuum model (PCM). The effective Zn-methanol interactions have been fitted by suitable analytical potentials, and have been utilized in the MD simulation to obtain the structural properties of the solution. The reliability of the whole procedure has been assessed by comparing the theoretical structural results with the EXAFS experimental data. The structural parameters of the first solvation shells issuing from the MD simulations provide an effective complement to the EXAFS experiments