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Mostrando ítems 1-10 de 14
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
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) of Cf" in aqueous solutions have been combined to determine the ligand distance and coordination ...
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
Impact of the number of fitted Debye-Waller factors on EXAFS fitting
(IOP Publishing, 2013)
EXAFS fit applied to asymmetric systems may imply the fit of parameters for many scattering paths. We illustrate on some examples how fitting too many independent DWs may lead to incorrect distances and mask some structural ...
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
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
(Taylor & Francis, 2019)
Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in seawater of its (Formula presented.) Co radioactive isotope which appeared in the Japan sea as a consequence ...
Artículo
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
(American Chemical Society, 2019)
Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive Ac(III) aqua ion, thefirst one of the series, forwhich extended X-ray absorptionfine structure (EXAFS) ...
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 ...
Artículo
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(AIP Publishing, 2019-03)
A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+. Except for the non-electrostatic ...
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 ...