Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902014" target="_blank" >RIV/60461373:22340/16:43902014 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4968045" target="_blank" >http://dx.doi.org/10.1063/1.4968045</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4968045" target="_blank" >10.1063/1.4968045</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

Popis výsledku v původním jazyce

Saturated concentration of rock salt in water is determined by a simulation of brine in contact with a crystal in the slab geometry. The NaCl crystals are rotated to expose facets with higher Miller indices than [001] to brine. The rock salt melting point is obtained by both the standard and adiabatic simulations in the slab geometry with attention paid to finite size effects as well as to a possible influence of facets with higher Miller indices and applied stress. Two force fields are used, the Lennard-Jones-based model by Young and Cheatham with SPC/E water and the Kiss and Baranyai polarizable model with BK3 water. The latter model is refitted to thermomechanical prop- erties of crystal NaCl leading to better values of solubility and the melting point.

Název v anglickém jazyce

Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

Popis výsledku anglicky

Saturated concentration of rock salt in water is determined by a simulation of brine in contact with a crystal in the slab geometry. The NaCl crystals are rotated to expose facets with higher Miller indices than [001] to brine. The rock salt melting point is obtained by both the standard and adiabatic simulations in the slab geometry with attention paid to finite size effects as well as to a possible influence of facets with higher Miller indices and applied stress. Two force fields are used, the Lennard-Jones-based model by Young and Cheatham with SPC/E water and the Kiss and Baranyai polarizable model with BK3 water. The latter model is refitted to thermomechanical prop- erties of crystal NaCl leading to better values of solubility and the melting point.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA15-12386S" target="_blank" >GA15-12386S: Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Svazek periodika

145

Číslo periodika v rámci svazku

november

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

204509

Kód UT WoS článku

000390118200036

EID výsledku v databázi Scopus

2-s2.0-85001943904