Hydrothermal properties of the COS/D2 water model: a polarizable charge-on-spring water model, at elevated temperatures and pressures1. Issue 93 (11th October 2015)

• Record Type: Journal Article
• Authors: Steele-MacInnis, Matthew; Reimer, Joachim; Bachmann, Stephan
• Is Part Of: RSC advances. Volume 5:Issue 93(2015)
• Page Start: 75846
• Page End: 75856
• Publication Date: 2015-10-11
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra13495a
• Languages: English
• ISSNs: 2046-2069

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj2qrsv9rj" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />Molecular simulations have been conducted to assess the <italic>pVT</italic> properties and static permittivity of the charge-on-spring polarizable water model COS/D2 at hydrothermal conditions from 300 to 450 °C and bulk densities of 0.001 to 1.0 g cm⁻³.</p> </abstract>