najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2026-17-4-452-461najo-1907Research ArticlePHYSICSФИЗИКАEffect of roughness geometry and temperature on adsorption of argon flow in Nanochannels: A molecular dynamics approachВлияние геометрии шероховатости и температуры на адсорбцию потока аргона в наноканалах: подход молекулярной динамикиhttps://orcid.org/0000-0003-4785-0005СалехиАрманSalehiArman

Arman Salehi – Department of Mechanical Engineering

Urmia, Iran

armansalehi95@yahoo.comhttps://orcid.org/0000-0002-4719-7926Раш-АхмадиСамрандRash-AhmadiSamrand

Samrand Rash-Ahmadi – Department of Mechanical Engineering 

Urmia, Iran

 

rashahmadi@urmia.ac.irUrmia UniversityIslamic Republic of Iran202631082026174452461Copyright © Salehi A., Rash-Ahmadi S., 20262026Салехи А., Раш-Ахмади С.Salehi A., Rash-Ahmadi S.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1907

Nanochannels have surface roughness due to their non-ideal surfaces. These roughnesses on the surface of nanochannels have an important effect on the flow behavior of argon atoms. This study examined the argon flow in nanochannels under various roughness geometries via molecular dynamics simulation. Also, the researchers investigated the adsorption rate, density, and diffusion of argon atoms under different temperatures and height roughness in nanochannels. The results showed that nanochannels with cylindrical roughness exhibit higher levels of interaction energy (adsorption) (−149 kcal/mol) and density (144 g/cm3) compared to nanochannels with square and conical roughness. Furthermore, as the height roughness of the nanochannels is increased (11 to 20 A˚ ), the amount of adsorption (interaction energy) and density rise as well. By comparing the MSD (mean square displacement) diagram of nanochannels, the nanochannels with the highest diffusion of argon atoms have cone roughness in contrast to square and cylinder nanochannel roughness.

Наноканалы имеют шероховатость поверхности из-за своей неидеальной формы. Эта шероховатость на поверхности наноканалов оказывает важное влияние на поведение потока атомов аргона. В данном исследовании с помощью моделирования методом молекулярной динамики изучался поток аргона в наноканалах при различных геометрических параметрах шероховатости. Кроме того, исследователи исследовали скорость адсорбции, плотность и диффузию атомов аргона при различных температурах и высоте шероховатости в наноканалах. Результаты показали, что наноканалы с цилиндрической шероховатостью демонстрируют более высокие уровни энергии взаимодействия (адсорбции) (-149 ккал/моль) и плотности (144 г/см³) по сравнению с наноканалами с квадратной и конической шероховатостью. Более того, с увеличением высоты шероховатости наноканалов (от 11 до 20 Å) количество адсорбции (энергия взаимодействия) и плотность также возрастают. Сравнивая диаграмму среднеквадратичного смещения (MSD) наноканалов, можно заметить, что наноканалы с наибольшей диффузией атомов аргона имеют коническую шероховатость в отличие от квадратных и цилиндрических наноканалов.

адсорбциякоэффициент диффузиигеометрия шероховатостиаргоннаноканалыadsorptiondiffusion coefficientroughness geometryargonnanochannelsReferencesGhahremanian S., Abbassi A, Mansoori Z, Toghraie D. Molecular dynamics simulation of annular condensation of vapor argon through a nanochan- nel for different saturation conditions with focusing on the flow and heat transfer. International Communications in Heat and Mass Transfer, 2020, 116, P. 104704.Ghahremanian S., Abbassi A, Mansoori Z, Toghraie D. Molecular dynamics simulation of annular condensation of vapor argon through a nanochan- nel for different saturation conditions with focusing on the flow and heat transfer. International Communications in Heat and Mass Transfer, 2020, 116, P. 104704.De La Escosura-Mun˜iz. A, Merkoc¸i. A. Nanochannels preparation and application in biosensing. ACS nano. 2012, 6(9), P. 7556–83.De La Escosura-Mun˜iz. A, Merkoc¸i. A. Nanochannels preparation and application in biosensing. ACS nano. 2012, 6(9), P. 7556–83.Sun Q., Zhao Y., Choi K.-S., Mao X. Molecular dynamics simulation of liquid argon flow in a nanoscale channel. International Journal of Thermal Sciences, 2021, 170, P. 107166.Sun Q., Zhao Y., Choi K.-S., Mao X. Molecular dynamics simulation of liquid argon flow in a nanoscale channel. International Journal of Thermal Sciences, 2021, 170, P. 107166.Zhang X., Liu H., Jiang L. Wettability and applications of nanochannels. Advanced materials, 2019, 31(5), P. 1804508.Zhang X., Liu H., Jiang L. Wettability and applications of nanochannels. Advanced materials, 2019, 31(5), P. 1804508.Rudyak V.Y., Belkin A., Egorov V.V., Ivanov D.A. Simulation of flows in nanochannels by the molecular dynamics method. Nanosystems: Physics, Chemistry, Mathematics, 2025, 2(4), P. 100-12.Rudyak V.Y., Belkin A., Egorov V.V., Ivanov D.A. Simulation of flows in nanochannels by the molecular dynamics method. Nanosystems: Physics, Chemistry, Mathematics, 2025, 2(4), P. 100-12.Lukashenko S.Y., Gorbenko O.M., Felshtyn M.L., Sapozhnikov I.D., Pichakhchi S.V., Zhukov M.V., et al. Effect of nanoscale water media confinement on the approach curve in SICM. Nanosystems: Physics, Chemistry, Mathematics, 2026, 16(6), P. 770-7.Lukashenko S.Y., Gorbenko O.M., Felshtyn M.L., Sapozhnikov I.D., Pichakhchi S.V., Zhukov M.V., et al. Effect of nanoscale water media confinement on the approach curve in SICM. Nanosystems: Physics, Chemistry, Mathematics, 2026, 16(6), P. 770-7.Rudyak V.Y., Lezhnev E.V. Modeling the rarefied gas thermal conductivity in nanochannels. Nanosystems: Physics, Chemistry, Mathematics, 2023, 14(2), P. 186–94.Rudyak V.Y., Lezhnev E.V. Modeling the rarefied gas thermal conductivity in nanochannels. Nanosystems: Physics, Chemistry, Mathematics, 2023, 14(2), P. 186–94.Rudyak V.Y., Lezhnev E.V. Viscosity of gases in nanochannels. Technical Physics Letters, 2020, 46(10), P. 1045-8.Rudyak V.Y., Lezhnev E.V. Viscosity of gases in nanochannels. Technical Physics Letters, 2020, 46(10), P. 1045-8.Chen J., Saleh Z.M., Saadoon N., Zahra M.M.A., Said M.G., Altimari U.S., et al. Molecular dynamics simulation of obstacle number effect on heat and mass transfer of argon flow inside the platinum nanochabnnels. Journal of Molecular Liquids, 2022, 363, P. 119871.Chen J., Saleh Z.M., Saadoon N., Zahra M.M.A., Said M.G., Altimari U.S., et al. Molecular dynamics simulation of obstacle number effect on heat and mass transfer of argon flow inside the platinum nanochabnnels. Journal of Molecular Liquids, 2022, 363, P. 119871.Pang Y., Fan D., Chen S. A novel approach to predict gas flow in entire knudsen number regime through nanochannels with various geometries. SPE Journal, 2021, 26(05), P. 3265-84.Pang Y., Fan D., Chen S. A novel approach to predict gas flow in entire knudsen number regime through nanochannels with various geometries. SPE Journal, 2021, 26(05), P. 3265-84.Motlagh M.B., Kalteh M. Investigating the wall effect on convective heat transfer in a nanochannel by molecular dynamics simulation. International Journal of Thermal Sciences, 2020, 156, P. 106472.Motlagh M.B., Kalteh M. Investigating the wall effect on convective heat transfer in a nanochannel by molecular dynamics simulation. International Journal of Thermal Sciences, 2020, 156, P. 106472.Rashidi M.M., Ghahremanian S., Toghraie D., Roy P. Effect of solid surface structure on the condensation flow of Argon in rough nanochannels with different roughness geometries using molecular dynamics simulation. International Communications in Heat and Mass Transfer, 2020, 117, P. 104741.Rashidi M.M., Ghahremanian S., Toghraie D., Roy P. Effect of solid surface structure on the condensation flow of Argon in rough nanochannels with different roughness geometries using molecular dynamics simulation. International Communications in Heat and Mass Transfer, 2020, 117, P. 104741.Motlagh M.B., Kalteh M. Molecular dynamics simulation of nanofluid convective heat transfer in a nanochannel: Effect of nanoparticles shape, aggregation and wall roughness. Journal of Molecular Liquids, 2020, 318, P. 114028.Motlagh M.B., Kalteh M. Molecular dynamics simulation of nanofluid convective heat transfer in a nanochannel: Effect of nanoparticles shape, aggregation and wall roughness. Journal of Molecular Liquids, 2020, 318, P. 114028.Bantan R.A., Abu-Hamdeh N.H., Nusier O.K., Karimipour A. The molecular dynamics study of aluminum nanoparticles effect on the atomic behavior of argon atoms inside zigzag nanochannel. Journal of Molecular Liquids, 2021, 331, P. 115714.Bantan R.A., Abu-Hamdeh N.H., Nusier O.K., Karimipour A. The molecular dynamics study of aluminum nanoparticles effect on the atomic behavior of argon atoms inside zigzag nanochannel. Journal of Molecular Liquids, 2021, 331, P. 115714.Song Z., Cui Z., Cao Q., Liu Y., Li J. Molecular dynamics study of convective heat transfer in ordered rough nanochannels. Journal of Molecular Liquids, 2021, 337, P. 116052.Song Z., Cui Z., Cao Q., Liu Y., Li J. Molecular dynamics study of convective heat transfer in ordered rough nanochannels. Journal of Molecular Liquids, 2021, 337, P. 116052.Shen X.-Y., Hekmatifar M., Shukor M.Y.A., Alizadeh Aa, Sun. Y.-L., Toghraie D., et al. Molecular dynamics simulation of water-based Ferro- nanofluid flow in the microchannel and nanochannel: effects of number of layers and material of walls. Journal of Molecular Liquids, 2021, 338, P. 116924.Shen X.-Y., Hekmatifar M., Shukor M.Y.A., Alizadeh Aa, Sun. Y.-L., Toghraie D., et al. Molecular dynamics simulation of water-based Ferro- nanofluid flow in the microchannel and nanochannel: effects of number of layers and material of walls. Journal of Molecular Liquids, 2021, 338, P. 116924.Yan S.-R., Toghraie D., Hekmatifar M., Miansari M., Rostami S. Molecular dynamics simulation of Water-Copper nanofluid flow in a three- dimensional nanochannel with different types of surface roughness geometry for energy economic management. Journal of Molecular Liquids, 2020, 311, P. 113222.Yan S.-R., Toghraie D., Hekmatifar M., Miansari M., Rostami S. Molecular dynamics simulation of Water-Copper nanofluid flow in a three- dimensional nanochannel with different types of surface roughness geometry for energy economic management. Journal of Molecular Liquids, 2020, 311, P. 113222.Meng S., Zhang L., Ma X., Cao Q., Wang B., Gong H., et al. Heat transfer characteristics in nanochannels with rough walls based on capillary flow: A molecular dynamics study. International Communications in Heat and Mass Transfer, 2023, 147, P. 106983.Meng S., Zhang L., Ma X., Cao Q., Wang B., Gong H., et al. Heat transfer characteristics in nanochannels with rough walls based on capillary flow: A molecular dynamics study. International Communications in Heat and Mass Transfer, 2023, 147, P. 106983.Akbari O.A., Saghafian M., Shirani E. Investigating the effect of obstacle presence on argon fluid flow characteristics in rough nanochannels using molecular dynamics method. Journal of Molecular Liquids, 2023, 386, P. 122462.Akbari O.A., Saghafian M., Shirani E. Investigating the effect of obstacle presence on argon fluid flow characteristics in rough nanochannels using molecular dynamics method. Journal of Molecular Liquids, 2023, 386, P. 122462.Qin S., Chen Z., Wang Q., Li W., Xing H. Effect of surface structure on fluid flow and heat transfer in cold and hot wall nanochannels. International Communications in Heat and Mass Transfer, 2024, 151, P. 107257.Qin S., Chen Z., Wang Q., Li W., Xing H. Effect of surface structure on fluid flow and heat transfer in cold and hot wall nanochannels. International Communications in Heat and Mass Transfer, 2024, 151, P. 107257.Miao S., Xia G. Molecular dynamics investigation of the effect of nanostructured surfaces on flow boiling. Journal of Molecular Liquids, 2024, 400, P. 124457.Miao S., Xia G. Molecular dynamics investigation of the effect of nanostructured surfaces on flow boiling. Journal of Molecular Liquids, 2024, 400, P. 124457.Akbari O.A., Shirani E., Saghafian M. Investigating the temperature distribution behavior and flow parameters of argon fluid in a nanochannel with changing dimensions of the obstacle using the molecular dynamics (MD) method. Heliyon, 2024, 10(2).Akbari O.A., Shirani E., Saghafian M. Investigating the temperature distribution behavior and flow parameters of argon fluid in a nanochannel with changing dimensions of the obstacle using the molecular dynamics (MD) method. Heliyon, 2024, 10(2).Cao C., Chang B., Yang Z., Yong L., Li C. A transient nanoscale flow model for alkanes considering inhomogeneous flow properties and rough surfaces. Journal of Molecular Liquids, 2024, P. 125145.Cao C., Chang B., Yang Z., Yong L., Li C. A transient nanoscale flow model for alkanes considering inhomogeneous flow properties and rough surfaces. Journal of Molecular Liquids, 2024, P. 125145.Rudyak V., Belkin A. Molecular dynamics simulation of fluid viscosity in nanochannels. Nanosystems: Physics, Chemistry, Mathematics, 2018, 9(3), P. 349-55.Rudyak V., Belkin A. Molecular dynamics simulation of fluid viscosity in nanochannels. Nanosystems: Physics, Chemistry, Mathematics, 2018, 9(3), P. 349-55.Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of computational physics, 1995, 117(1), P. 1–19.Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of computational physics, 1995, 117(1), P. 1–19.Daw M.S., Baskes M.I. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Physical review B, 1984, 29(12), P. 6443.Daw M.S., Baskes M.I. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Physical review B, 1984, 29(12), P. 6443.Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. Comparison of simple potential functions for simulating liquid water. The Journal of chemical physics, 1983, 79(2), P. 926-35.Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. Comparison of simple potential functions for simulating liquid water. The Journal of chemical physics, 1983, 79(2), P. 926-35.Allen M.P., Tildesley D.J. Computer simulation of liquids. Clarendon Press Oxford, P. 1987.Allen M.P., Tildesley D.J. Computer simulation of liquids. Clarendon Press Oxford, P. 1987.Salehi A., Rash-Ahmadi S. Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study. Journal of Molecular Graphics and Modelling, 2022, 117, P. 108311.Salehi A., Rash-Ahmadi S. Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study. Journal of Molecular Graphics and Modelling, 2022, 117, P. 108311.Frenkel D., Smit B. Understanding molecular simulation: from algorithms to applications. Elsevier, 2023.Frenkel D., Smit B. Understanding molecular simulation: from algorithms to applications. Elsevier, 2023.Wang Y., Yang G., Wang W., Zhu S., Guo L., Zhang Z., et al. Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations. Journal of Molecular Liquids, 2019, 277, P. 261-8.Wang Y., Yang G., Wang W., Zhu S., Guo L., Zhang Z., et al. Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations. Journal of Molecular Liquids, 2019, 277, P. 261-8.Ledesma-Dura´n. A, Jua´rez-Valencia. LH. Diffusion coefficients and MSD measurements on curved membranes and porous media. The European Physical Journal E, 2023, 46(8), P. 70.Ledesma-Dura´n. A, Jua´rez-Valencia. LH. Diffusion coefficients and MSD measurements on curved membranes and porous media. The European Physical Journal E, 2023, 46(8), P. 70.Salehi A., Rash-Ahmadi S. Effect of temperature and oxygen functional groups on interaction between epoxy resins and graphene surface. Pro- ceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science, 2023, 237(4), P. 941-51.Salehi A., Rash-Ahmadi S. Effect of temperature and oxygen functional groups on interaction between epoxy resins and graphene surface. Pro- ceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science, 2023, 237(4), P. 941-51.Mao A., Zhang J., Yao S., Wang A., Wang W., Li Y., et al. The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study. Results in Physics, 2020, 16, P. 102998.Mao A., Zhang J., Yao S., Wang A., Wang W., Li Y., et al. The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study. Results in Physics, 2020, 16, P. 102998.Zeng K., Smait D.A., Mohammed A.Q., Kadim A.M., AL-Khafaji R.M., Izzat S.E., et al. Numerical study of obstacle effect on atomic behavior of argon fluid flow inside a nanochannel with molecular dynamics approach. Journal of Molecular Liquids, 2022, 363, P. 119954.Zeng K., Smait D.A., Mohammed A.Q., Kadim A.M., AL-Khafaji R.M., Izzat S.E., et al. Numerical study of obstacle effect on atomic behavior of argon fluid flow inside a nanochannel with molecular dynamics approach. Journal of Molecular Liquids, 2022, 363, P. 119954.Salehi A., Ghaderiazar N., Rash-Ahmadi S. Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study. Molecular Simulation, 2024, P. 1–15.Salehi A., Ghaderiazar N., Rash-Ahmadi S. Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study. Molecular Simulation, 2024, P. 1–15.

The authors declare that there are no conflicts of interest present.