Investigador: Juan M. López Encarnación
Descripción: The following work plan has been thought out with the objective of unambiguously demonstrate our hypothesis on stability of nanobubbles provided by a molecular Goldberg polyhedral configuration.
Computational methods including Density Functional Theory (DFT) and interatomic potentials (force fields) will be used to conduct molecular structure stability calculations and predict spectroscopic properties. The calculations will be conducted for Goldberg polyhedra structures of water molecules: i) combined with COSMO to mimic the dielectric constant of the solvent (water); ii) immersed in the solvent (water) explicitly using a supercell model as shown in Figure 4; and iii) isolated with diverse groupings of dangling hydrogens (Dr. Lopez and Dr. Marin).