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Mostrando ítems 1-9 de 9
Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018-02-22)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing ...
Artículo
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, ...
Artículo
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
(American Institute of Physics (AIP), 2011)
A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free phthalocyanine (H2Pc) is presented. We developed an ab initio interaction potential for the system ...
Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered for the storage of high-level radioactive waste. If the fuel rods were dissolved by a water ...
Tesis Doctoral
Tesis Doctoral
La hidratación de complejos plano-cuadrados de Cu (II): un estudio teórico a través de simulaciones de dinámica molecular
(2013-02-15)
En la presente tesis se abordará el estudio de complejos de Cu(II) en medio acuoso mediante Dinámica Molecular. Toda la información se ha estructurado en seis capítulos. En el primero de ellos se expone una breve introducción ...
Artículo
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(AIP Publishing, 2016-12)
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field ...
Artículo
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
(American Chemical Society, 2018)
Am(VI) solution chemistry differs from that of lighteractinoids, as U, Pu, and Np, where the actinyl [AnO2]2+is the most stableform and plays an important role in nuclear fuel technology. The behaviorof americium in solution ...
Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent lanthanoid and actinoid aquaions has been used to identify the most probable coordination geometry of ...