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Accurate description of calcium solvation in concentrated aqueous solutions

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Accurate description of calcium solvation in concentrated aqueous solutions. / Kohagen, Miriam; Mason, Philip E.; Jungwirth, Pavel.

In: Journal of Physical Chemistry Part B, Vol. 118, No. 28, 17.07.2014, p. 7902-7909.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Kohagen, M, Mason, PE & Jungwirth, P 2014, 'Accurate description of calcium solvation in concentrated aqueous solutions', Journal of Physical Chemistry Part B, vol. 118, no. 28, pp. 7902-7909. https://doi.org/10.1021/jp5005693

APA

Kohagen, M., Mason, P. E., & Jungwirth, P. (2014). Accurate description of calcium solvation in concentrated aqueous solutions. Journal of Physical Chemistry Part B, 118(28), 7902-7909. https://doi.org/10.1021/jp5005693

Vancouver

Kohagen M, Mason PE, Jungwirth P. Accurate description of calcium solvation in concentrated aqueous solutions. Journal of Physical Chemistry Part B. 2014 Jul 17;118(28):7902-7909. https://doi.org/10.1021/jp5005693

Author

Kohagen, Miriam ; Mason, Philip E. ; Jungwirth, Pavel. / Accurate description of calcium solvation in concentrated aqueous solutions. In: Journal of Physical Chemistry Part B. 2014 ; Vol. 118, No. 28. pp. 7902-7909.

Bibtex - Download

@article{fafae41c8ffe4c419576f50fb11afa6f,
title = "Accurate description of calcium solvation in concentrated aqueous solutions",
abstract = "Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.",
author = "Miriam Kohagen and Mason, {Philip E.} and Pavel Jungwirth",
year = "2014",
month = "7",
day = "17",
doi = "10.1021/jp5005693",
language = "English",
volume = "118",
pages = "7902--7909",
journal = "Journal of Physical Chemistry Part B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "28",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Accurate description of calcium solvation in concentrated aqueous solutions

AU - Kohagen, Miriam

AU - Mason, Philip E.

AU - Jungwirth, Pavel

PY - 2014/7/17

Y1 - 2014/7/17

N2 - Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.

AB - Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.

UR - http://www.scopus.com/inward/record.url?scp=84904581115&partnerID=8YFLogxK

U2 - 10.1021/jp5005693

DO - 10.1021/jp5005693

M3 - Article

VL - 118

SP - 7902

EP - 7909

JO - Journal of Physical Chemistry Part B

JF - Journal of Physical Chemistry Part B

SN - 1520-6106

IS - 28

ER -