Ricerc@Sapienza

The effects that an increase of environmental pH has on the triple helix of scleroglucan (Sclg)
and on the Sclg/borax hydrogel are reported. Rheological experiments show that the hydrogel is less
sensitive to pH increase than Sclg alone, while at pH = 14 a dramatic viscosity decrease takes place for
both systems. This effect is evidenced also by the reduced water uptake and anisotropic elongation
detected, at pH = 14, by the swelling behaviour of tablets prepared with the Sclg/borax system.

Diluted solutions of Ce(NO3)3and La(NO3)3in ethylammonium nitrate (EAN) were investigated using molecular dynamics (MD) simulations and X-ray absorption near edge structure (XANES) spectroscopy. New La-O and Ce-O Lennard-Jones parameters were optimized to provide an accurate atomistic description of the nitrato complexes at low computational cost.

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.