Residual entropy of ice III from Monte Carlo simulation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43901545" target="_blank" >RIV/60461373:22340/16:43901545 - isvavai.cz</a>

Výsledek na webu

<a href="http://aip.scitation.org/doi/full/10.1063/1.4944612" target="_blank" >http://aip.scitation.org/doi/full/10.1063/1.4944612</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4944612" target="_blank" >10.1063/1.4944612</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Residual entropy of ice III from Monte Carlo simulation

Popis výsledku v původním jazyce

We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions ? and ? assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = oo. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.

Název v anglickém jazyce

Residual entropy of ice III from Monte Carlo simulation

Popis výsledku anglicky

We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions ? and ? assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = oo. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.

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

144

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

124509

Kód UT WoS článku

000373644400046

EID výsledku v databázi Scopus

2-s2.0-84962432278