A set of molecular models for alkali and halide ions in aqueous solution

Deublein, Stephan; Vrabec, Jadran; Hasse, Hans

doi:doi:10.1063/1.3687238

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Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs)

High level ab initio calculations are performed on the ground electronic state of diatomic molecules MgAlk (Alk = Li, Na, K, Rb, Cs). Potential energy curves and dipole moment functions are determined making use of the single-reference unrestricted and restricted coupled-cluster methods with large basis sets. Basic spectroscopic properties of the ground electronic states are derived from ro-vibrational bound state calculations.

The effect of the spatial nonlocality of the Kirkwood g-factor on the determination of the long wavelength dielectric functions in dipolar fluids

The Kirkwood g-factor that determines the long wavelength dielectric constant of a simple, isotropic, translationally invariant dipolar fluid is given by an integral of a dipole-dipole correlation function over a spherical region of a nonzero radius RK chosen such that any further increase in the radius leads to no change in the value of the integral, thereby defining a Kirkwood correlation length RK. For radii less than the correlation length the integral defines a radius dependent (nonlocal) K...

This work presents new molecular models for alkali and halide ions in aqueous solution. The force fields were parameterized with respect to the reduced liquid solution density at 293.15 K and 1 bar, considering all possible ion combinations simultaneously. The experimental target data are reproduced with a high accuracy over a wide range of salinity. The ion models predict structural properties of electrolyte solutions well, such as pair correlation functions and hydration numbers. The force fields provide good predictions of the properties studied here in combination with different models for water.

Article Outline

INTRODUCTION
FORCE FIELD DEVELOPMENT
STRUCTURAL PROPERTIES
RESULTS AND DISCUSSION
1. Reduced density
2. Structural properties
  1. Cations
  2. Anions
3. Transferability
CONCLUSIONS

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KEYWORDS and PACS

Keywords

electrolytes, liquid structure, solvation, water

PACS

61.20.Ne

Structure of simple liquids
61.20.Gy

Theory and models of liquid structure
82.30.Nr

Association, addition, insertion, cluster formation

ARTICLE DATA

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http://dx.doi.org/10.1063/1.3687238

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0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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