Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00430906" target="_blank" >RIV/61388963:_____/14:00430906 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp5005693" target="_blank" >http://dx.doi.org/10.1021/jp5005693</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp5005693" target="_blank" >10.1021/jp5005693</a>

Result language
angličtina
Original language name
Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions
Original language description
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 measurementsdemonstrates 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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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