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• W2810943649 abstract "Abstract A recently-derived perturbation-theory-based equation of state (EoS) has been used for describing the p-v-T behavior of water confined inside a carbon nanotube (CNT). The one-center united atom model (OCUA) was employed for modeling of water molecules inside the CNT with temperature-dependent effective diameter, σeff. The interaction between two nearest-neighbor molecules was taken into account as an effective pair potential (EPP) which is an average effective extended Lennard-Jones (12, 6, 3) (AEELJ) pair interactions in the framework of thermodynamic perturbation theory (TPT). A new concept as effective molecular diameter tensor (EMDT) was introduced to consider the anisotropic character of compression factor in the EoS. The values of σeff,zz, and σeff,xy of the EMDT for the axial and radial directions, respectively, in both filled and unfilled states of the CNT, were estimated by using the simulated p-v-T data in the EoS. The results mirror the fact that the σeff,zz, and σeff,xy values of water molecule increase with the radius of CNT (R). Moreover, the values of σeff,zz for the different radii of CNT are nearly close to those of σeff,xy. Also, the results show that the layers of water molecule formed in the filled state are of less space with respect to those of the unfilled state. Our results showed that the EMDT is of the importance to follow the changes of molecular shape of the nanoconfined fluid with the CNT's size." @default.
• W2810943649 created "2018-07-10" @default.
• W2810943649 creator A5039810933 @default.
• W2810943649 creator A5079903658 @default.
• W2810943649 date "2018-09-01" @default.
• W2810943649 modified "2023-09-27" @default.
• W2810943649 title "The dependence of the size of confined water fluid molecules on the radius of carbon nanotube" @default.
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• W2810943649 doi "https://doi.org/10.1016/j.molliq.2018.07.015" @default.
• W2810943649 hasPublicationYear "2018" @default.
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