2D microscopic and macroscopic simulation of water and porous material interaction
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of ecology and environmental protection it is particularly actual t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | Russian |
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Institute of Computer Science
2018-02-01
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| Series: | Компьютерные исследования и моделирование |
| Subjects: | |
| Online Access: | http://crm.ics.org.ru/uploads/crmissues/crm_2018_1/2018_01_06.pdf |
| _version_ | 1828544247500898304 |
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| author | Eduard Germanovich Nikonov Miron Pavlus Maria Popovičová |
| author_facet | Eduard Germanovich Nikonov Miron Pavlus Maria Popovičová |
| author_sort | Eduard Germanovich Nikonov |
| collection | DOAJ |
| description | In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of ecology and environmental protection it is particularly actual to investigate processes of porous materials interaction with water in liquid and gaseous phases. Since one mole of water contains 6.022140857 · 1023 molecules of H2O, macroscopic approaches considering the water vapor as continuum media in the framework of classical aerodynamics are mainly used to describe properties, for example properties of water vapor in the pore. In this paper we construct and use for simulation the macroscopic two-dimensional diffusion model [Bitsadze, Kalinichenko, 1980] describing the behavior of water vapor inside the isolated pore. Together with the macroscopic model it is proposed microscopic model of the behavior of water vapor inside the isolated pores. This microscopic model is built within the molecular dynamics approach [Gould et al., 2005]. In the microscopic model a description of each water molecule motion is based on Newton classical mechanics considering interactions with other molecules and pore walls. Time evolution of "water vapor - pore" system is explored. Depending on the external to the pore conditions the system evolves to various states of equilibrium, characterized by different values of the macroscopic characteristics such as temperature, density, pressure. Comparisons of results of molecular dynamic simulations with the results of calculations based on the macroscopic diffusion model and experimental data allow to conclude that the combination of macroscopic and microscopic approach could produce more adequate and more accurate description of processes of water vapor interaction with porous materials. |
| first_indexed | 2024-12-12T02:27:42Z |
| format | Article |
| id | doaj.art-3f3e71b56c704ce983f07628ed34a4b8 |
| institution | Directory Open Access Journal |
| issn | 2076-7633 2077-6853 |
| language | Russian |
| last_indexed | 2024-12-12T02:27:42Z |
| publishDate | 2018-02-01 |
| publisher | Institute of Computer Science |
| record_format | Article |
| series | Компьютерные исследования и моделирование |
| spelling | doaj.art-3f3e71b56c704ce983f07628ed34a4b82022-12-22T00:41:31ZrusInstitute of Computer ScienceКомпьютерные исследования и моделирование2076-76332077-68532018-02-01101778610.20537/2076-7633-2018-10-1-77-8626572D microscopic and macroscopic simulation of water and porous material interactionEduard Germanovich NikonovMiron PavlusMaria PopovičováIn various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of ecology and environmental protection it is particularly actual to investigate processes of porous materials interaction with water in liquid and gaseous phases. Since one mole of water contains 6.022140857 · 1023 molecules of H2O, macroscopic approaches considering the water vapor as continuum media in the framework of classical aerodynamics are mainly used to describe properties, for example properties of water vapor in the pore. In this paper we construct and use for simulation the macroscopic two-dimensional diffusion model [Bitsadze, Kalinichenko, 1980] describing the behavior of water vapor inside the isolated pore. Together with the macroscopic model it is proposed microscopic model of the behavior of water vapor inside the isolated pores. This microscopic model is built within the molecular dynamics approach [Gould et al., 2005]. In the microscopic model a description of each water molecule motion is based on Newton classical mechanics considering interactions with other molecules and pore walls. Time evolution of "water vapor - pore" system is explored. Depending on the external to the pore conditions the system evolves to various states of equilibrium, characterized by different values of the macroscopic characteristics such as temperature, density, pressure. Comparisons of results of molecular dynamic simulations with the results of calculations based on the macroscopic diffusion model and experimental data allow to conclude that the combination of macroscopic and microscopic approach could produce more adequate and more accurate description of processes of water vapor interaction with porous materials.http://crm.ics.org.ru/uploads/crmissues/crm_2018_1/2018_01_06.pdfporous mediamolecular dynamicsmacroscopic diffusion model |
| spellingShingle | Eduard Germanovich Nikonov Miron Pavlus Maria Popovičová 2D microscopic and macroscopic simulation of water and porous material interaction Компьютерные исследования и моделирование porous media molecular dynamics macroscopic diffusion model |
| title | 2D microscopic and macroscopic simulation of water and porous material interaction |
| title_full | 2D microscopic and macroscopic simulation of water and porous material interaction |
| title_fullStr | 2D microscopic and macroscopic simulation of water and porous material interaction |
| title_full_unstemmed | 2D microscopic and macroscopic simulation of water and porous material interaction |
| title_short | 2D microscopic and macroscopic simulation of water and porous material interaction |
| title_sort | 2d microscopic and macroscopic simulation of water and porous material interaction |
| topic | porous media molecular dynamics macroscopic diffusion model |
| url | http://crm.ics.org.ru/uploads/crmissues/crm_2018_1/2018_01_06.pdf |
| work_keys_str_mv | AT eduardgermanovichnikonov 2dmicroscopicandmacroscopicsimulationofwaterandporousmaterialinteraction AT mironpavlus 2dmicroscopicandmacroscopicsimulationofwaterandporousmaterialinteraction AT mariapopovicova 2dmicroscopicandmacroscopicsimulationofwaterandporousmaterialinteraction |