Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s):
Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., 137, 244502 (2012)). O...
Збережено в:
| Дата: | 2013 |
|---|---|
| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2013
|
| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120858 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results / B. Hribar-Lee, O. Pizio// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43607:1-10. — Бібліогр.: 42 назв. — англ. |
Репозиторії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-120858 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1208582017-06-14T03:04:31Z Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): Hribar-Lee, B. Pizio, O. Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., 137, 244502 (2012)). Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD) lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distributions functions are given in addition. Недавно було дослiджено вплив заряджених твердих сфер однакового розмiру як розчиненої речовини на структурнi i термодинамiчнi аномалiї системи, в якiй застосовано модель плину з потенцiалом з м’яким кором як розчинник. Застосовувався метод моделювання Монте Карло та теорiя iнтегральних рiвнянь [J. Chem. Phys., 2012, 137, 244502]. Метою даної роботи є доповнити попереднє дослiдження, розглядаючи одновалентнi iони з рiзними дiаметрами у сумiшi з таким самим модельним розчинником. Зокрема, нас цiкавить аналiз змiн температури максимальної густини при збiльшеннi концентрацiї iонiв для трьох модельних солей, хлористого натрiю, хлористого калiю i хлористого рубiдiю. З цiєю метою застосовуємо моделювання Монте Карло. Наше обговорення також включає залежнiсть парного внеску до надлишкової ентропiї та теплоємностi при сталому об’ємi вздовж лiнiї температури максимальної густини. Деякi приклади мiкроскопiчної структури у виглядi парних функцiй розподiлу приведено на додаток. 2013 Article Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results / B. Hribar-Lee, O. Pizio// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43607:1-10. — Бібліогр.: 42 назв. — англ. 1607-324X PACS: 61.20.-p (61.20.Gy, 6120.Ja, 61.20.Ne, 61.20.Qg), 65.20.-w DOI:10.5488/CMP.16.43607 arXiv:1312.4566 http://dspace.nbuv.gov.ua/handle/123456789/120858 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 |
Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and integral equations theory (J. Chem. Phys., 137, 244502 (2012)). Our objective of the present short work is to complement this study by considering univalent ions of unequal diameters in a mixture with the same soft-core fluid model. Specifically, we are interested in the analysis of changes of the temperature of maximum density (TMD) lines with ion concentration for three model salt solutes, namely sodium chloride, potassium chloride and rubidium chloride models. We resort to Monte Carlo simulations for this purpose. Our discussion also involves the dependences of the pair contribution to excess entropy and of constant volume heat capacity on the temperature of maximum density line. Some examples of the microscopic structure of mixtures in question in terms of pair distributions functions are given in addition. |
| format |
Article |
| author |
Hribar-Lee, B. Pizio, O. |
| spellingShingle |
Hribar-Lee, B. Pizio, O. Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): Condensed Matter Physics |
| author_facet |
Hribar-Lee, B. Pizio, O. |
| author_sort |
Hribar-Lee, B. |
| title |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): |
| title_short |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): |
| title_full |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): |
| title_fullStr |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): |
| title_full_unstemmed |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results Author(s): |
| title_sort |
density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. monte carlo simulation results author(s): |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2013 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120858 |
| citation_txt |
Density anomaly of charged hard spheres of different diameters in a mixture with core-softened model solvent. Monte Carlo simulation results / B. Hribar-Lee, O. Pizio// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43607:1-10. — Бібліогр.: 42 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT hribarleeb densityanomalyofchargedhardspheresofdifferentdiametersinamixturewithcoresoftenedmodelsolventmontecarlosimulationresultsauthors AT pizioo densityanomalyofchargedhardspheresofdifferentdiametersinamixturewithcoresoftenedmodelsolventmontecarlosimulationresultsauthors |
| first_indexed |
2023-10-18T20:38:19Z |
| last_indexed |
2023-10-18T20:38:19Z |
| _version_ |
1796150724372987904 |