A molecular dynamics study of bubble nucleation on grooved surfaces: Effects of wettability and heat flux

doi:10.1088/1674-1056/ae0896

Abstract Bubble nucleation plays a crucial role in boiling heat transfer and other applications. Traditional experiments struggle to capture its microscopic mechanisms, making molecular dynamics simulations a powerful tool for such studies. This work uses molecular dynamics simulations to investigate bubble nucleation of water on copper surfaces with sinusoidal groove roughness under varying heat flux and surface wettability. Results show that at the same wettability, higher heat flux leads to higher surface temperatures after the same heating time, promoting bubble nucleation, growth, and departure. Moreover, under constant heat flux, stronger surface hydrophilicity enhances heat transfer from the solid to the liquid, further accelerating the nucleation. This study provides valuable insights into the mechanism of bubble nucleation and offers theoretical guidance for enhancing heat transfer.

Keywords: molecular dynamics bubble nucleation wettability conditions heat flux

Received: 16 July 2025
Revised: 09 September 2025
Accepted manuscript online: 18 September 2025

PACS:	47.11.Mn	(Molecular dynamics methods)
	47.55.dd	(Bubble dynamics)
	68.35.Ct	(Interface structure and roughness)
	61.30.Hn	(Surface phenomena: alignment, anchoring, anchoring transitions, surface-induced layering, surface-induced ordering, wetting, prewetting transitions, and wetting transitions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52176077).

Corresponding Authors: Xiangwen Meng, Yuanzheng Tang
E-mail: meng_qust2013@163.com;tangyuanzheng@163.com

Cite this article:

Mian Yu(余绵), Bingheng Li(李丙衡), Lianfeng Wu(吴连锋), Lianxiang Ma(马连湘), Xiangwen Meng(孟祥文), and Yuanzheng Tang(唐元政) A molecular dynamics study of bubble nucleation on grooved surfaces: Effects of wettability and heat flux 2025 Chin. Phys. B 34 114703

[1] Yang S M and Tao W Q 2006 Heat Transfer 4th Edn. (Beijing: Higher Education Press) p. 316 (in Chinese)
[2] Ma Z Y, Zhang L T, Bu S S, SunW, Chen D Q and Pan LM2019 Prog. Nucl. Energy 112 135
[3] Al Omari S A B, Bashir A A K Al Hammadi M I, Al Hamalawi F J, Elnajjar E and Ghazal A M 2017 Int. Commun. Heat Mass Transfer 86 71
[4] Zhang Y H, L D Gu, Wang Z Y, Fu X L, Cao Q and Yang Y H 2017 Appl. Therm. Eng. 114 186
[5] Kang M G 2018 Exp. Therm. Fluid Sci. 97 375
[6] Chakraborty P, Tonks M R and Pastore G 2014 J. Nucl. Mater. 452 95
[7] Evans J H, Galindo R E and van Veen A 2003 Nuclear Inst. Meth. Phys. Res. B 217 276
[8] Zhang N X, Daniel O, Liu J H and Khellil S 2024 Heat Transfer Eng. 45 433
[9] Wang J X, Yu B B, Qian C Y, Shi J Y and Chen J P 2023 Therm. Sci. Eng. Prog. 45 102150
[10] He Y C, Hu C Z, Jiang B, Sun Z H, Ma J, Li H Y and Tang D W 2022 Fuel 324 124778
[11] Vieira G C, Flórez M J P and Mantelli M B H 2020 Int. J. Heat Mass Transfer 156 119832
[12] Kulik A V, Mokrin S N, Kraevskii A M, Minaev S S, Guzev M A and Chudnovskii V M 2024 Tech. Phys. Lett. 50 198
[13] Kohany T B, Arogeti M, Malka A and Sher E 2023 Energies 16 6763
[14] Chudnovskii V M, Yusupov V I, Dydykin A V, Nevozhai V I, Kisilev A Y, Zhukov S A and Bagratashvili V N 2017 Quantum Electron. 47 361
[15] Reiss C, Gerschenfeld A and Colin C 2024 Nucl. Eng. Des. 428 113453
[16] Mokos A, Patel R A, Karalis K, Churakov SV and Prasianakis N I 2024 Int. J. Heat Mass Transfer 230 125747
[17] Jin-Seong Y, Won L C, Heepyo H, Hyukjae K, Hyun K J, Geon-Woo K, Goon-Cherl P and Kyu C H 2024 Appl. Therm. Eng. 236 121906
[18] Wang D H and Guo Z Y 2020 New J. Chem. 44 4529
[19] Aghajanzadeh S, Sultana A, Ziaiifar A M and Khalloufi S 2024 Food Res. Int. 188 114494
[20] Jesus M L, Renato M A, Andrea M, Sudheera Y, Mariana H M, John G, Onur A, Sergi G S and E M E 2023 J. Plant Interact 18 2271492
[21] Pang R Y 2023 Molecular dynamics study of pool boiling on arrayed groove surfaces (M.S. Thesis) (Tianjin: Hebei University of Technology) (in Chinese)
[22] Miao S S and Xia G D 2024 J. Mol. Liq 400 124457
[23] Miao R C, Zhang S Z, Chen Z X and Li Y 2020 Chem. Ind. Eng. Prog. 39 1641
[24] Zhao H 2020 Molecular dynamics simulation study on the effect of hydrophobic-hydrophilic mixed wettability surface on water film boiling heat transfer (M.S. Thesis) (Beijing: North China Electric Power University) (in Chinese)
[25] Liu F R, Chen Z X and Li Y H 2024 J. At. Mol. Phys. 41 032001
[26] Zhou W J, Zhang Y H and Wei J J 2022 Langmuir 38 1223
[27] Bai P 2022 Molecular dynamics study of the effects of surface roughness and wettability on boiling (Ph.D. Dissertation) (Beijing: North China Electric Power University) (in Chinese)
[28] Liu H Q, Deng W, Ding P and Zhao J Y 2021 Nucl. Eng. Des. 382 111400
[29] Yin X Y 2020 Mechanism of boiling heat transfer enhancement in nanofluids by molecular dynamics simulation (Ph.D. Dissertation) (Dalian: Dalian University of Technology) (in Chinese)
[30] Wang Z 2022 Molecular dynamics study on wettability characteristics and enhanced boiling heat transfer mechanism of nanofluids (Ph.D. Dissertation) (Shanghai: University of Shanghai for Science & Technology) (in Chinese)
[31] Vladislav A Y, Guillaume A and Molinari J F 2014 Tribol. Lett. 56 171
[32] Deng W, Ma S H, Li W M, Liu H Q and Zhao J Y 2022 Int. J. Heat Mass Transfer 191 122856
[33] Berendsen H J C, Grigera J R and Straatsma T P 1987 J. Phys. Chem. 91 6269
[34] Kusalik P G and Svishchev I M 1994 Science 265 1219
[35] Hockney R W and Eastwood J W 2021 Computer Simulation Using Particles (1st edn) (Boca Raton: CRC Press) pp. 267–269[36] Ryckaert J P, Ciccotti G and Berendsen H J C 1977 J. Comput. Phys. 23 327
[37] Rafiee J, Mi X, Gullapalli H, Thomas A V, Yavari F, Shi Y, Ajayan P M and Koratkar N 2012 Nat. Mater. 11 217
[38] Isaiev M, Burian S, Bulavin L, Gradeck M, Lemoine F and Termentzidis K 2016 Mol. Simul. 42 910
[39] Guo C, Ji C, Kong Y L, Liu Z G and Guo L 2023 Materials 16 1984
[40] Schneider T and Stoll E 1978 Phys. Rev. B 17 1302
[41] Steve P 1995 J. Comput. Phys. 117 1
[42] Stukowski A 2010 Modell. Simul. Mater. Sci. Eng. 18 015012
[43] Humphrey W, Dalke A and Schulten K 1996 J. Mol. Graphics 14 33
[44] Zhang K, Yang J S and Huai X L 2024 Int. J. Heat Mass Transfer 224 125323
[45] Wen S Z and Huang P 2011 Interface Science and Technology (1st edn) (Beijing: Tsinghua University Press) pp. 65–66 (in Chinese)
[46] Zhang L Y and Xu J L 2022 J. Mol. Liq. 366 120272
[47] Ge S and Chen M 2013 Acta Phys. Sin. 62 110204 (in Chinese)
[48] Kim D E, Yu D I, Jerng DW, KimMH and Ahn H S 2015 Exp. Therm. Fluid Sci. 66 173
[49] Wang Z Q,Wang P Y, Song H and Chen Z 2022 J. Mol. Liq. 347 118360

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A molecular dynamics study of bubble nucleation on grooved surfaces: Effects of wettability and heat flux

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