Monte Carlo simulation of ultrafast water flow in nanotubes
DOI:
https://doi.org/10.34115/basrv8n2-040Abstract
Water transport through nanostructures, particularly nanotubes, is a critical area of study with significant implications for filtration, desalination, and energy-related applications. This research investigates the dynamics of water molecules within nanotubes, focusing on the mechanisms that enable ultrafast transport along the nanotube axis. By employing Monte Carlo simulations, the effects of key parameters such as lattice spacing, friction, and molecular interactions on water flux are systematically analyzed. Furthermore, a theoretical model is developed to elucidate the underlying principles of water flow, highlighting the role of molecular interactions and external periodic potentials in driving efficient transport. The findings contribute to a deeper understanding of nanoscale water dynamics and offer valuable insights for optimizing nanotube-based systems in advanced technological applications.
References
Ali, M., Mondal, J.A., 2019. Breakdown of continuum model for water transport and desalination through graphene nanopores. Physical Chemistry Chemical Physics 21, 24192–24201. doi:10.1039/c9cp04364k.
Boudiar, A., 2019. Possible bose-einstein condensation of polygonal clusters in 2d-materials. Solid State Phenomena 297, 204–208. doi:10.4028/ www.scientific.net/SSP.297.204.
Boudiar, A., Khe`ne, S., 2014. Stripes in cuprates as dominoes tilings of an (n× 2)-checkerboard. Journal of Superconductivity and Novel Magnetism 27, 1031–1034. doi:10.1007/s10948-013-2398-7.
Braun, O., Kivshar, Y., 1998. Nonlinear dynamics of the frenkel–kontorova model. Physics Reports 306, 1–108. doi:10.1016/S0370-1573(98) 00029-5.
Corry, B., 2008. Designing carbon nanotube membranes for efficient water desalination. The Journal of Physical Chemistry B 112, 1427–1434. doi:10.1021/jp709845u.
Dill, K., Bromberg, S., 2010. Molecular Driving Forces: Statistical Thermodynamics in Biology, Chemistry, Physics, and Nanoscience. 2nd ed., Garland Science, New York. doi:10.4324/9780203809075.
Dinh, T., Nguyen, T., Riduan, F.A., Tran, C.D., Phan, H.P., Nguyen, T.K., Guzman, P., Nguyen, N.T., Dao, D.V., et al., 2020. Flexible and wearable flow sensor using spinnable carbon nanotube nanofilm for respiration monitoring, in: 2020 IEEE 33rd International Conference on Micro Electro Mechanical Systems (MEMS), IEEE. pp. 634–637. doi:10.1109/MEMS46641.2020.9056423.
Esfandiar, A., Radha, B., Wang, F., Yang, Q., Hu, S., Garaj, S., Nair, R.R., Geim, A., Gopinadhan, K., 2017. Size effect in ion transport through angstrom-scale slits. Science 358, 511–513. doi:10.1126/science.aan5275.
Fasano, M., Chiavazzo, E., Asinari, P., 2014. Water transport control in carbon nanotube arrays. Nanoscale Research Letters 9, 559. doi:10.1186/ 1556-276X-9-559.
Joseph, S., Aluru, N.R., 2008. Why are carbon nanotubes fast transporters of water? Nano Letters 8, 452–458. doi:10.1021/nl072385q.
Karim, K.E., Barisik, M., Bakli, C., Kim, B., 2024. Estimating water transport in carbon nanotubes: A critical review and inclusion of scale effects. Physical Chemistry Chemical Physics 26, 13185–13199. doi:10.1039/d4cp01068j.
Kavokine, N., Bocquet, M.L., Bocquet, L., 2021. Fluctuation-induced quantum friction in nanoscale water flows. Nature 602, 84–90. doi:10.1038/s41586-021-04284-7.
Mattia, D., Calabro`, F., 2012. Explaining high flow rate of water in carbon nanotubes via solid–liquid molecular interactions. Microfluidics and Nanofluidics 13, 125–130. doi:10.1007/s10404-012-0949-z.
Nicholls, W.D., Borg, M.K., Lockerby, D.A., Reese, J.M., 2012. Water transport through (7,7) carbon nanotubes of different lengths using molecular dynamics. Microfluidics and Nanofluidics 12, 257–264. doi:10.1007/s10404-011-0869-3.
Ohto, T., Tada, H., Nagata, Y., 2018. Structure and dynamics of water at water–graphene and water–hexagonal boron-nitride sheet interfaces revealed by ab initio sum-frequency generation spectroscopy. Physical Chemistry Chemical Physics 20, 12979–12985. URL: https://doi. org/10.1039/C8CP01351A, doi:10.1039/C8CP01351A.
Poggioli, A.R., Limmer, D.T., 2021. Distinct chemistries explain decoupling of slip and wettability in atomically smooth aqueous interfaces. arXiv preprint arXiv:2104.09973 URL: https://arxiv.org/abs/2104.09973.
Siria, A., Poncharal, P., Biance, A.L., Fulcrand, R., Blase, X., Purcell, S.T., Bocquet, L., 2013. Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube. Nature 494, 455–458. doi:10.1038/nature11876.
Su, J., Guo, H., 2011. Control of unidirectional transport of single-file water molecules through carbon nanotubes in an electric field. ACS Nano 5, 351–359. doi:10.1021/nn1014616.
Tag, M., Boudiar, A., Mansour, M., Hafdallah, A., Bendjeroudib, C., Zaidi, B., 2024. Finite and high-temperature series expansion via many-body perturbation theory: application to heisenberg spin-1/2 xxz chain. Physica Scripta 99, 065993. doi:10.1088/1402-4896/ad49e6.
Tag, M., Mansour, M., 2019. Automatic computing of the grand potential in finite temperature many-body perturbation theory. International Journal of Modern Physics C 30, 1950100. doi:10.1142/S0129183119501006.
Teschner, T.R., Ko¨no¨zsy, L., Jenkins, K.W., 2016. Progress in particle-based multiscale and hybrid methods for flow applications. Microfluidics and Nanofluidics 20, 68. doi:10.1007/s10404-016-1729-y.
Watanabe, H., Kobayashi, H., 2007. Ergodicity of a thermostat family of the nose´-hoover type. Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 75, 040102. doi:10.1103/PhysRevE.75.040102.
Yang, L., Song, Y.S., Li, M., Zhou, X., 2016. Simulation studies on the diffusion of water solitons in carbon nanotube. Acta Physica Sinica 65, 140202. doi:10.7498/aps.65.140202.
Yuan, Z., Zhao, Y., Li, P., 2007. Electrokinetic transport and separations in fluidic nanochannels. Analytical Chemistry 79, 921–928. doi:10.1002/elps.200600612.
Zhang, Q.L., Jiang, W.Z., Liu, J., Miao, R.D., Sheng, N., 2013. Water transport through carbon nanotubes with the radial breathing mode. Physical Review Letters 110, 254501. doi:10.1103/PhysRevLett.110.254501.
Zhang, Z., Huang, L., Wang, Y.e.a., 2020. Theory and simulation developments of confined mass transport through graphene-based separation membranes. Physical Chemistry Chemical Physics 22, 6032–6057. doi:10.1039/C9CP05551G.
Zhong, J., et al., 2020. Exploring anomalous fluid behavior at the nanoscale: Direct visualization and quantification via nanofluidic devices. Nano Letters 20, 5563–5572. doi:10.1021/acs.accounts.9b00411.
Ziani, F., Boudiar, A., 2024. Universal thermodynamic constraints revealed in few-particle systems on 2d material surfaces. Physica Scripta 99, 105904. doi:10.1088/1402-4896/ad7068.
