Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations
Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC models is evaluated by the method proposed by Bhattacharya a...
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| Видавець: | Інститут фізики конденсованих систем НАН України |
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| Дата: | 2016 |
| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155790 |
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| Цитувати: | Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations / S. Furmaniak, P.A. Gauden, A.P. Terzyk, P. Kowalczyk // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13003: 1–14. — Бібліогр.: 98 назв. — англ. |
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irk-123456789-1557902019-06-18T01:29:52Z Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations Furmaniak, S. Gauden, P.A. Terzyk, A.P. Kowalczyk, P. Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC models is evaluated by the method proposed by Bhattacharya and Gubbins. All the studied structures are strictly microporous. Next, mechanisms of Ar adsorption are described basing on the analysis of adsorption isotherms, enthalpy plots, the values of Henry’s constants, αs and adsorption potential distribution plots. It is concluded that below pore diameters ca. 0.8 nm, primary micropore filling process dominates. For structures possessing larger micropores, primary and secondary micropore filling mechanism is observed. Finally, the separation properties of GNC toward CO₂/CH₄, CO₂/N₂, and CH₄/N₂ mixtures are discussed and compared with separation properties of Virtual Porous Carbon models. GNCs may be considered as potential adsorbents for gas mixture separation, having separation efficiency similar or even higher than activated carbons with similar diameters of pores. Адсорбцiя i особливостi роздiлення у гiроїдних нанопористих вуглецях (GNC), новому класi екзотичних нановуглецевих матерiалiв, вперше дослiджено, використовуючи метод моделювання Монте Карло з гiперпаралельним темперуванням. Пориста структура GNC моделей оцiнюється методом, запропонованим Бхатачарiя i Губiнсом. Всi дослiдженi структури є строго мiкропористi. Крiм того, механiзми адсорбцiї Ar описуються на основi аналiзу iзотерм адсорбцiї, кривих ентальпiї, значень сталих Генрi, αs та кривих розподiлу потенцiалу адсорбцiї. Зроблено висновок, що при дiаметрах пор близьких або менших за 0.8 nm домiнує процес заповнення первинних мiкропор. Для структур, що мають бiльшi мiкропори, спостерiгається механiзм заповнення первинних та вторинних мiкропор. Нарештi, описано властивостi роздiлення CO₂/CH₄, CO₂/N₂, і CH₄/N₂ сумiшей у GNC i виконано порiвняння з властивостями роздiлення моделей Вiртуального Пористого Вуглецю. Гiроїднi пористi вуглецi можна розглядати як потенцiйнi адсорбенти для роздiлення газових сумiшей, якi володiють аналогiчною або навiть вищою ефективнiстю роздiлення, нiж активований вуглець з подiбним дiаметром пор. 2016 Article Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations / S. Furmaniak, P.A. Gauden, A.P. Terzyk, P. Kowalczyk // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13003: 1–14. — Бібліогр.: 98 назв. — англ. 1607-324X DOI:10.5488/CMP.19.13003 arXiv:1603.02161 PACS: 05.10.Ln, 05.70.-a, 51.10.+y, 51.30.+i, 64.75.+g http://dspace.nbuv.gov.ua/handle/123456789/155790 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 |
Adsorption and separation properties of gyroidal nanoporous carbons (GNCs) - a new class of exotic nanocarbon materials are studied for the first time using hyper parallel tempering Monte Carlo Simulation technique. Porous structure of GNC models is evaluated by the method proposed by Bhattacharya and Gubbins. All the studied structures are strictly microporous. Next, mechanisms of Ar adsorption are described basing on the analysis of adsorption isotherms, enthalpy plots, the values of Henry’s constants, αs and adsorption potential distribution plots. It is concluded that below pore diameters ca. 0.8 nm, primary micropore filling process dominates. For structures possessing larger micropores, primary and secondary micropore filling mechanism is observed. Finally, the separation properties of GNC toward CO₂/CH₄, CO₂/N₂, and CH₄/N₂ mixtures are discussed and compared with separation properties of Virtual Porous Carbon models. GNCs may be considered as potential adsorbents for gas mixture separation, having separation efficiency similar or even higher than activated carbons with similar diameters of pores. |
| format |
Article |
| author |
Furmaniak, S. Gauden, P.A. Terzyk, A.P. Kowalczyk, P. |
| spellingShingle |
Furmaniak, S. Gauden, P.A. Terzyk, A.P. Kowalczyk, P. Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations Condensed Matter Physics |
| author_facet |
Furmaniak, S. Gauden, P.A. Terzyk, A.P. Kowalczyk, P. |
| author_sort |
Furmaniak, S. |
| title |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations |
| title_short |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations |
| title_full |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations |
| title_fullStr |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations |
| title_full_unstemmed |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations |
| title_sort |
gyroidal nanoporous carbons - adsorption and separation properties explored using computer simulations |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155790 |
| citation_txt |
Gyroidal nanoporous carbons - Adsorption and separation properties explored using computer simulations / S. Furmaniak, P.A. Gauden, A.P. Terzyk, P. Kowalczyk // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13003: 1–14. — Бібліогр.: 98 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:47:40Z |
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2023-05-20T17:47:40Z |
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