scholarly journals Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration

2000 ◽  
Vol 112 (5) ◽  
pp. 2339-2347 ◽  
Author(s):  
José M. Martı́nez ◽  
Jorge Hernández-Cobos ◽  
Humberto Saint-Martin ◽  
Rafael R. Pappalardo ◽  
Ivan Ortega-Blake ◽  
...  
Keyword(s):  
Interaction Potential ◽  
Water Model ◽  
Water Interaction ◽  
Hydrated Ion

A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential

2003 ◽  
Vol 111 (2-6) ◽  
pp. 101-109 ◽  
Author(s):  
José M. Martínez ◽  
Patrick J. Merkling ◽  
Rafael R. Pappalardo ◽  
Keith Refson ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Hydrated Ion

scholarly journals On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

2003 ◽  
Vol 119 (18) ◽  
pp. 9538-9548 ◽  
Author(s):  
Regla Ayala ◽  
José M. Martı́nez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Study Development

A coarse-grained water model for mesoscale simulation of clay-water interaction

2020 ◽  
Vol 318 ◽  
pp. 114085
Author(s):  
He-mei Sun ◽  
Wei Yang ◽  
Ren-peng Chen ◽  
Xin Kang
Keyword(s):  
Coarse Grained ◽  
Water Model ◽  
Mesoscale Simulation ◽  
Water Interaction

"Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)

2004 ◽  
Vol 76 (1) ◽  
pp. 29-35 ◽  
Author(s):  
J. M. Bowman ◽  
S. S. Xantheas
Keyword(s):  
Ab Initio ◽  
Interaction Potential ◽  
Vibrational Spectra ◽  
Mode Coupling ◽  
Effective Means ◽  
Intermolecular Potentials ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Water Interaction ◽  
Chloride Water

We present anharmonic vibrational calculations for the Cl-(H2O) cluster and their convergence with the n-mode representation of the interaction potential. Extension of this representation up to 4-mode couplings produces results that appear to be converged to within 10 cm-1 or less relative to the exact 6-mode representation for this system. This methodology, in conjunction with the "morphing" technique, which is based on the scaling of the internal coordinates, provides an effective means of fitting intermolecular potentials to measured vibrational spectra. Application of this approach to the chloride-water interaction produces a revision of a previously developed empirical interaction potential that reproduces the measured fundamental and first overtone frequencies to within an average absolute deviation of 1.75 cm-1 in the 4-mode coupling representation.

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