Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study
We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like walls and reverse flow. As a test case we consider the oligome...
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| Дата: | 2016 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155772 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study / J.M. Ilnytskyi, P. Bryk, A. Patrykiejew // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13609: 1–14 . — Бібліогр.: 65 назв. — англ. |
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irk-123456789-1557722019-06-19T01:26:04Z Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study Ilnytskyi, J.M. Bryk, P. Patrykiejew, A. We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like walls and reverse flow. As a test case we consider the oligomer flow through the pore with flat walls and demonstrate good thermostatting qualities of the proposed method. We found the inhomogeneities in both oligomer shape and alignment across the pore leading to a non-parabolic velocity profiles. The method is subsequently applied to a nano-channel decorated with a polymer brush stripes arranged perpendicularly to the flow direction. At certain threshold value of a flow force we find a pillar-to-lamellar morphological transition, which leads to the brush enveloping the pore wall by a relatively smooth layer. At higher flow rates, the flow of oligomer has similar properties as in the case of flat walls, but for the narrower effective pore size. We observe stretching and aligning of the polymer molecules along the flow near the pore walls. Розвинуто симуляцiйний метод, спрямований на моделювання потоку у порi iз гладкими та полiмермодифiкованими стiнками. Пiдхiд грунтується на методi дисипативної динамiки i реалiзує iдеї “рiдинних стiнок” та реверсних потокiв. Як тест розглянуто потiк олiгомерiв крiзь пору iз гладкими стiнками i продемонстровано добре термостатування системи при застосуваннi цього методу. Отримано неоднорiдностi як форми плинних олiгомерiв, так i ступеня їх вирiвнювання вздовж пори, якi призводять до непараболiчних профiлiв швидкостей. Метод застосовано до наноканалу, декорованого смугами полiмерних щiток, розташованих перпендикулярно до напрямку потоку. При певному граничному значеннi сили потоку зафiксовано перехiд iз стовпцевої до ламеларної морфологiї, який призводить до обгортання стiнок пори гладким шаром iз полiмерних щiток. При вищих швидкостях потiк олiгомерiв набуває властивостей аналогiчних до випадку гладких стiнок, але iз вужчим ефективним розмiром пори. Спостережено розтяг i вирiвнювання полiмерних молекул вздовж напрямку потоку поблизу стiнок пори. 2016 Article Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study / J.M. Ilnytskyi, P. Bryk, A. Patrykiejew // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13609: 1–14 . — Бібліогр.: 65 назв. — англ. 1607-324X DOI:10.5488/CMP.19.13609 arXiv:1603.02432 PACS: 68.03.Cd, 68.08.-p, 68.03.-g, 68.35.Md, 68.47.Mn http://dspace.nbuv.gov.ua/handle/123456789/155772 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 |
We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like walls and reverse flow. As a test case we consider the oligomer flow through the pore with flat walls and demonstrate good thermostatting qualities of the proposed method. We found the inhomogeneities in both oligomer shape and alignment across the pore leading to a non-parabolic velocity profiles. The method is subsequently applied to a nano-channel decorated with a polymer brush stripes arranged perpendicularly to the flow direction. At certain threshold value of a flow force we find a pillar-to-lamellar morphological transition, which leads to the brush enveloping the pore wall by a relatively smooth layer. At higher flow rates, the flow of oligomer has similar properties as in the case of flat walls, but for the narrower effective pore size. We observe stretching and aligning of the polymer molecules along the flow near the pore walls. |
| format |
Article |
| author |
Ilnytskyi, J.M. Bryk, P. Patrykiejew, A. |
| spellingShingle |
Ilnytskyi, J.M. Bryk, P. Patrykiejew, A. Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study Condensed Matter Physics |
| author_facet |
Ilnytskyi, J.M. Bryk, P. Patrykiejew, A. |
| author_sort |
Ilnytskyi, J.M. |
| title |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study |
| title_short |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study |
| title_full |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study |
| title_fullStr |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study |
| title_full_unstemmed |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study |
| title_sort |
pressure-driven flow of oligomeric fluid in nano-channel with complex structure. a dissipative particle dynamics study |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155772 |
| citation_txt |
Pressure-driven flow of oligomeric fluid in nano-channel with complex structure. A dissipative particle dynamics study / J.M. Ilnytskyi, P. Bryk, A. Patrykiejew // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13609: 1–14
. — Бібліогр.: 65 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:48:02Z |
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