Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data

Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data

Accuracy of the mean activity coefficient expression (Hansen-Vieillefosse-Belloni equation), valid within the hypernetted chain (HNC) approximation, was tested in a wide concentration range against new Monte Carlo (MC) data for +1:-1 and +2:-2 primitive model electrolytes. The expression has an adva...

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Дата:2011
Автори: Gutiérrez-Valladares, E., Lukšič, M., Millán-Malo, B., Hribar-Lee, B., Vlachy, V.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2011
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/120010
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data / E. Gutiérrez-Valladares, M. Lukšič, B. Millán-Malo, B. Hribar-Lee, V. Vlachy // Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33003: 1-15. — Бібліогр.: 70 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1200102017-06-11T03:04:10Z Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data Gutiérrez-Valladares, E. Lukšič, M. Millán-Malo, B. Hribar-Lee, B. Vlachy, V. Accuracy of the mean activity coefficient expression (Hansen-Vieillefosse-Belloni equation), valid within the hypernetted chain (HNC) approximation, was tested in a wide concentration range against new Monte Carlo (MC) data for +1:-1 and +2:-2 primitive model electrolytes. The expression has an advantage that the excess chemical potential can be obtained directly, without invoking the time consuming Gibbs-Duhem calculation. We found the HNC results for the mean activity coefficient to be in good agreement with the machine calculations performed for the same model. In addition, the thermodynamic consistency of the HNC approximation was tested. The mean activity coefficients, calculated via the Gibbs-Duhem equation, seem to follow the MC data slightly better than the Hansen-Vieillefosse-Belloni expression. For completeness of the calculation, the HNC excess internal energies and osmotic coefficients are also presented. These results are compared with the calculations based on other theories commonly used to describe electrolyte solutions, such as the mean spherical approximation, Pitzer's extension of the Debye-Hückel theory, and the Debye-Hückel limiting law. Точнiсть виразу для коефiцiєнта середньої активностi (рiвняння Гансена-Вiллефосса-Беллонi), справедливого у гiперланцюговому (ГЛ) наближеннi, перевiрялася у широкому iнтервал i концентрацiї вiдносно нових даних Монте-Карло (МК) для примiтивних моделей електролiту +1:−1 i +2:−2. Вираз мiстить ту перевагу,що надлишковий хiмiчний потенцiал можна отримати прямо, не вдаючись до трудомiсткого розрахунку Гiббса-Дюгема. Ми виявили, що результати ГЛ наближення для коефiцiєнта середньої активностi добре узгоджуються з проведеними для такої самої моделi числовими розрахунками. Крiм того, було протестовано термодинамiчну узгодженiсть ГЛ наближення. Виглядає так, що коефiцiєнти середньої активностi, порахованiза допомогою рiвняння Гiббса-Дюгема, узгоджуються з даними Монте- Карло трохи краще нiж вираз Гансена-Вiллефосса-Беллонi. Для цiлiсностi розрахунку представлено також ГЛ надлишковi внутрiшнi енергiї та осмотичнi коефiцiєнти. Цi результати порiвнюються з розрахунками на основi iнших загальновiдомих теорiй, якi описують розчини електролiтiв, зокрема зi середньо-сферичним наближенням, модифiкацiєю Пiтцера теорiї Дебая-Гюккеля, i граничним законом Дебая-Гюккеля. 2011 Article Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data / E. Gutiérrez-Valladares, M. Lukšič, B. Millán-Malo, B. Hribar-Lee, V. Vlachy // Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33003: 1-15. — Бібліогр.: 70 назв. — англ. 1607-324X PACS: 02.30.Rz, 05.10.Ln, 05.20.Jj, 05.70.Ce, 82.45.Gj, 82.60.Lf DOI:10.5488/CMP.14.33003 arXiv:1202.4259 http://dspace.nbuv.gov.ua/handle/123456789/120010 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description Accuracy of the mean activity coefficient expression (Hansen-Vieillefosse-Belloni equation), valid within the hypernetted chain (HNC) approximation, was tested in a wide concentration range against new Monte Carlo (MC) data for +1:-1 and +2:-2 primitive model electrolytes. The expression has an advantage that the excess chemical potential can be obtained directly, without invoking the time consuming Gibbs-Duhem calculation. We found the HNC results for the mean activity coefficient to be in good agreement with the machine calculations performed for the same model. In addition, the thermodynamic consistency of the HNC approximation was tested. The mean activity coefficients, calculated via the Gibbs-Duhem equation, seem to follow the MC data slightly better than the Hansen-Vieillefosse-Belloni expression. For completeness of the calculation, the HNC excess internal energies and osmotic coefficients are also presented. These results are compared with the calculations based on other theories commonly used to describe electrolyte solutions, such as the mean spherical approximation, Pitzer's extension of the Debye-Hückel theory, and the Debye-Hückel limiting law.
format Article
author Gutiérrez-Valladares, E.
Lukšič, M.
Millán-Malo, B.
Hribar-Lee, B.
Vlachy, V.
spellingShingle Gutiérrez-Valladares, E.
Lukšič, M.
Millán-Malo, B.
Hribar-Lee, B.
Vlachy, V.
Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
Condensed Matter Physics
author_facet Gutiérrez-Valladares, E.
Lukšič, M.
Millán-Malo, B.
Hribar-Lee, B.
Vlachy, V.
author_sort Gutiérrez-Valladares, E.
title Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
title_short Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
title_full Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
title_fullStr Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
title_full_unstemmed Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data
title_sort primitive model electrolytes. a comparison of the hnc approximation for the activity coefficient with monte carlo data
publisher Інститут фізики конденсованих систем НАН України
publishDate 2011
url http://dspace.nbuv.gov.ua/handle/123456789/120010
citation_txt Primitive model electrolytes. A comparison of the HNC approximation for the activity coefficient with Monte Carlo data / E. Gutiérrez-Valladares, M. Lukšič, B. Millán-Malo, B. Hribar-Lee, V. Vlachy // Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33003: 1-15. — Бібліогр.: 70 назв. — англ.
series Condensed Matter Physics
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first_indexed 2023-10-18T20:36:00Z
last_indexed 2023-10-18T20:36:00Z
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