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Water molecules adsorption by a porous carbon matrix in the presence of NaCl impurities using molecular dynamic simulation

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dc.contributor.author Alian Moghadam, Reza
dc.contributor.author Mohammad, Sajadi S.
dc.contributor.author Abu-Hamdeh, Nidal H.
dc.contributor.author Bezzina, Smain
dc.contributor.author Kalbasi, Rasool
dc.contributor.author Karimipour, Arash
dc.contributor.author Ghaemi, Ferial
dc.contributor.author Baleanu, Dumitru
dc.date.accessioned 2023-02-13T12:03:05Z
dc.date.available 2023-02-13T12:03:05Z
dc.date.issued 2022-02-01
dc.identifier.citation Alian Moghadam, Reza...et al. (2022). "Water molecules adsorption by a porous carbon matrix in the presence of NaCl impurities using molecular dynamic simulation", Journal of Molecular Liquids, Vol. 347. tr_TR
dc.identifier.issn 0167-7322
dc.identifier.uri http://hdl.handle.net/20.500.12416/6204
dc.description.abstract Today, one of the most important issues in human societies is environmental protection and material recycling. Due to their high surface area and high porosity, porous carbon can be used in different fields of catalytic, recycling, separation, storage, drug delivery, etc. In the present study, the process of adsorption of H2O molecules in the presence of NaCl impurities by a porous carbon matrix has been investigated using the molecular dynamics method. The results show that the process of adsorption of H2O molecules by the porous carbon matrix decreases with increasing impurities in atomic structures. Increasing impurities in atomic structures disrupt the process of adsorption of H2O molecules by the porous carbon matrix. Numerically, by increasing the impurity to 20%, 56% of the H2O molecules were adsorbed on the simulated atomic matrix. Also, the increase in impurities in atomic structures increases the adsorption process of disturbing atoms by the porous carbon matrix. By increasing the impurity to 20%, 9% of the disturbing atoms were adsorbed on the simulated atomic matrix. Finally, by performing this simulation and investigating the effect of impurities on H2O absorption by porous carbon structures, it is expected that an optimal process can be designed for water treatment, which is one of the most important challenges of human societies. tr_TR
dc.language.iso eng tr_TR
dc.relation.isversionof 10.1016/j.molliq.2021.117998 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Adsorption Process tr_TR
dc.subject Carbon Structures tr_TR
dc.subject Impurities tr_TR
dc.subject Molecular Dynamics Simulation tr_TR
dc.subject Porosity tr_TR
dc.title Water molecules adsorption by a porous carbon matrix in the presence of NaCl impurities using molecular dynamic simulation tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Molecular Liquids tr_TR
dc.contributor.authorID 56389 tr_TR
dc.identifier.volume 347 tr_TR
dc.contributor.department Çankaya Üniversitesi, Fen - Edebiyat Fakültesi, Matematik Bölümü tr_TR


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