Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F11%3A00368356" target="_blank" >RIV/67985858:_____/11:00368356 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/11:43881993

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molliq.2010.05.005" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2010.05.005</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2010.05.005" target="_blank" >10.1016/j.molliq.2010.05.005</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study

Popis výsledku v původním jazyce

To examine a possibility to predict qualitatively correctly the properties of water-alcohol mixtures using pure fluid non-polarizable interaction potential models, a family of non-Lorentz-Berthelot combing rules was used in simulations on the water-methanol mixtures defined by the standard TIP4P (water) and OPLS (methanol) interaction models. A certain strategy to locate the region of the cross parameters yielding, potentially, a minimum in the partial molar volume of methanol has been adopted to reducecomplexity of the problem and CPU time. It is found that a small deviation from the Lorentz rule along with a larger change in the Berthelot cross energy gives rise to a concavity of the excess volume at low methanol concentrations and hence to a minimum in the partial molar volume which is otherwise missing if the Lorentz-Berthelot rules are used. Nonetheless, it does not seem that non-Lorentz-Berthelot rules alone will be able to bring the results to a full quantitative agreement with

Název v anglickém jazyce

Water-Methanol Mixtures with non-Lorentz-Berthelot Combining Rules: A Feasibility Study

Popis výsledku anglicky

To examine a possibility to predict qualitatively correctly the properties of water-alcohol mixtures using pure fluid non-polarizable interaction potential models, a family of non-Lorentz-Berthelot combing rules was used in simulations on the water-methanol mixtures defined by the standard TIP4P (water) and OPLS (methanol) interaction models. A certain strategy to locate the region of the cross parameters yielding, potentially, a minimum in the partial molar volume of methanol has been adopted to reducecomplexity of the problem and CPU time. It is found that a small deviation from the Lorentz rule along with a larger change in the Berthelot cross energy gives rise to a concavity of the excess volume at low methanol concentrations and hence to a minimum in the partial molar volume which is otherwise missing if the Lorentz-Berthelot rules are used. Nonetheless, it does not seem that non-Lorentz-Berthelot rules alone will be able to bring the results to a full quantitative agreement with

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/IAA400720710" target="_blank" >IAA400720710: Stanovení fázového a stavového chování tekutin a tekutých směsí pro procesy probíhající za superambientních podmínek: molekulární teorie a experiment</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

159

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

47-51

Kód UT WoS článku

000288723700009

EID výsledku v databázi Scopus

—