

FOLLOWUS
a.Department of Mechanical Engineering, Dalian Maritime University, Dalian 116026, China
b.College of Mechanical Engineering, Dalian University, Dalian 116622, China
whlgzt@163.com (T.Z.)
hczhang@dlmu.edu.cn (H.C.Z.)
Received:01 September 2025,
Accepted:20 October 2025,
Online First:04 January 2026,
Published:15 January 2026
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Cheng, Q. H.; Zheng, T.; Yang, G.; Zhang, H. C. Molecular investigations on the diffusion of hydrated ions and its effects on the plastic deformation of ultra-high molecular weight polyethylene at seawater condition. Chinese J. Polym. Sci. 2026, 44, 299–313
Qi-Hao Cheng, Ting Zheng, Gang Yang, et al. Molecular Investigations on the Diffusion of Hydrated Ions and Its Effects on the Plastic Deformation of Ultra-high Molecular Weight Polyethylene at Seawater Condition[J]. Chinese Journal of Polymer Science, 2026, 44(1): 299-313.
Cheng, Q. H.; Zheng, T.; Yang, G.; Zhang, H. C. Molecular investigations on the diffusion of hydrated ions and its effects on the plastic deformation of ultra-high molecular weight polyethylene at seawater condition. Chinese J. Polym. Sci. 2026, 44, 299–313 DOI: 10.1007/s10118-025-3487-3.
Qi-Hao Cheng, Ting Zheng, Gang Yang, et al. Molecular Investigations on the Diffusion of Hydrated Ions and Its Effects on the Plastic Deformation of Ultra-high Molecular Weight Polyethylene at Seawater Condition[J]. Chinese Journal of Polymer Science, 2026, 44(1): 299-313. DOI: 10.1007/s10118-025-3487-3.
Friction rearranges polyethylene chains
creating gaps. Hydrated ions and water clusters diffuse into ultra-high molecular weight polyethylene (UHMWPE) substrate
further disentangling the polyethylene chains under friction. Rigid hydrated ions exert a stronger effect than water clusters.
Ultra-high molecular weight polyethylene (UHMWPE) is a key material for marine applications owing to its outstanding self-lubrication and corrosion resistance. However
its long-term performance is compromised by plastic deformation in seawater. In this study
we performed a comparative analysis of the UHMWPE dynamics under seawater and water conditions to investigate the plastic deformation of UHMWPE induced by seawater. The results show that the plastic deformation of UHMWPE is amplified in seawater relative to the water conditions. Under thin fluid conditions
frictional interfaces exhibit a higher interfacial friction force and interaction energy in seawater than in water. Compared to freely diffused water molecules
hydrated ions occupy larger interchain spaces within polyethylene. Furthermore
the diffusion of hydrated ions weakens the interchain interactions
promoting more severe polyethylene chain rearrangement and accelerating seawater-induced plastic deformation in UHMWPE during friction. Furthermore
the diffused seawater accelerated the disentangling of the polyethylene chains and enhanced the orderly orientation distribution of polyethylene. Compared to free water molecules
the water molecules of hydrated ions exhibit enhanced attraction to free-flowing water molecules
thereby accelerating seawater flow across submerged UHMWPE surfaces. This flow enhancement promotes surface polyethylene chain mobility in seawater.
Chhetri, S.; Bougherara, H. A comprehensive review on surface modification of UHMWPE fiber and interfacial properties. Compos. Part A Appl. Sci. Manuf. 2021 , 140 , 106146..
Abdul Samad, M. Recent advances in UHMWPE/UHMWPE nanocomposite/UHMWPE hybrid nanocomposite polymer coatings for tribological applications: a comprehensive review. Polymers 2021 , 13 , 608..
Chen, S.; Li, J.; Wei, L.;Yongliang, J.; Hongfei, S.; Meng, H.; Haitao, D. Tribological properties of polyimide-modified UHMWPE for bushing materials of seawater lubricated sliding bearings. Tribol. Int. 2017 , 115 , 470−476..
[Bao, J.; Hu, W.; Gao, Y.; Lu, Z. Review of rope coating research: mechanism, application, and future directions. Text. Res. J . 2024 , 00405175241289567..
[Bobby, S.; Samad, M. A. Tribology of UHMWPE and PEEK bulk and composite coatings: a review. Handbook of Polymer Tribology ; World Scientific, 2018 , pp. 221-268..
Kumar, P.; Yadav, J.; Kunwer, R. Advancements and challenges in water-lubricated bearings for marine applications: a comprehensive review. Tribol. Online 2025 , 20 , 1−25..
Baena, J. C.; Peng, Z. Mechanical and tribological performance of UHMWPE influenced by temperature change. Polym. Test. 2017 , 62 , 102−109..
Plumlee, K. G.; Schwartz, C. J. Surface layer plastic deformation as a mechanism for UHMWPE wear, and its role in debris size. Wear. 2013 , 301 , 257−263..
Cheng, B.; Shang, H.; Duan, H.; Dan, J.; Shengpeng, Z. Structural evolution of ultrahigh molecular weight polyethylene under sliding friction in seawater. J. Appl. Polym. Sci. 2024 , 141 , e56222..
Tai, Z.; Chen, Y.; An, Y.; Yan, X.; Xue, Q. Tribological behavior of UHMWPE reinforced with graphene oxide nanosheets. Tribol. Lett. 2012 , 46 , 55−63..
Wang, H.; Xu, L.; Li, R.; Hu, J.; Wang, M.; Wu, G. Improving the creep resistance and tensile property of UHMWPE sheet by radiation cross-linking and annealing. Radiat. Phys. Chem. 2016 , 125 , 41−49..
Zheng, T.; Li, X.; Gu, J.; Liu, S.; Zhang, Y.; Zhang, H. Penetration of lubricating water molecules at the frictional interface of UHMWPE: Insights from molecular dynamics simulations. J. Mol. Liq. 2022 , 368 , 120760..
Cheng, Q.; Zheng, T.; Yang, G.; Zhang, H. Effects of diffusing squalene on the plastic deformation of ultrahigh-molecular-weight polyethylene—insights from molecular dynamics simulations. Langmuir. 2024 , 40 , 24945−24955..
Zhou, J.; Lu, X.; Wang, Y.; Shi, J. Molecular dynamics study on ionic hydration. Fluid Phase Equilib. 2002 , 194 , 257−270..
[Zeron, I. M.; Gonzalez, M. A.; Errani, E.; Carlos, V.; Jose, J. “In Silico” Seawater. J. Chem. Theory Comput . 2021 , 17 , 1715-1725..
Chen, H.; Ruckenstein, E. Hydrated ions: from individual ions to ion pairs to ion clusters. J. Phys. Chem. B 2015 , 119 , 12671−12676..
[Siriruk, A.; Penumadu, D. Effect of sea water on polymeric marine composites. Durability of Composites in a Marine Environment , Springer Netherlands, Dordrecht, 2013 , pp.129-142..
Wang, Q. L.; Pei, J. K.; Li, G.; He, X.; Hua, Y.; Li, G. Accelerated aging behaviors and mechanism of fluoroelastomer in lubricating oil medium. Chinese J. Polym. Sci. 2020 , 38 , 853−866..
Yin, T.; Wang, G.; Guo, Z.; Pan, Y.; Song, J.; Ding, Q.; Zhao, G. Molecular dynamics simulation on polymer tribology: a review. Lubricants 2024 , 12 , 205..
Zhan, S.; Xu, H.; Duan, H.; Pan, L.; Jia, D.; Tu, J.; Liu, ;L.; Li, J. Molecular dynamics simulation of microscopic friction mechanisms of amorphous polyethylene. Soft Matter 2019 , 15 , 8827−8839..
Pan, D.; Wang, H.; Zhu, K.; Tang, Z.; Hao, X. Molecular dynamics simulation and finite element method investigation of PTFE/carbon fiber composite tribological properties. Tribol. Int. 2023 , 180 , 108241..
Liu, D.; Liu, Z.; Wei, J.; Chen, F. Dynamical behavior of lubricant molecules under boundary lubrication explored via molecular dynamics simulations. Phys. Fluids. 2024 , 36 , 083101..
Liu, D.; Li, H.; Huo, L.; Chen, F. Molecular dynamics simulation of the lubricant conformation changes and energy transfer of the confined thin lubricant film. Chem. Eng. Sci. 2023 , 270 , 118541..
Cai, T.; Zhan, S.; Yang, T.; Jia, D.; Cheng, B.; Tu, J.; Li, J.; Duan, H. Molecular dynamics simulation of α -ZrP/UHMWPE blend composites containing compatibilizer and its tribological behavior under seawater lubrication. J. Appl. Polym. Sci. 2023 , 140 , e53321..
Wan, J. H.; Zaoui, A.; Li, X. Y.; Zheng, Y. Y. Molecular dynamics simulations of the interface friction behavior between fiber-reinforced polymer pile and sand. Tribol. Int. 2024 , 192 , 109288..
Zhu, L.; Pan, B.; Yang, Y.; Zhang, L.; Gao, H.; Tian, Z.; Wang, Y.; Du, S. Effects of marine environment on frictional properties of porous oil-impregnated ɑ -Al2O3/UHMWPE composites and molecular dynamics simulation. Iran. Polym. J. 2025 , 34 , 963−975..
Tadokoro, H. Structure and properties of crystalline polymers. Polymer 1984 , 25 , 147−164..
Litvinov, V. M.; Ries, M. E.; Baughman, T. W.; Henke, A.; Matloka, K. K. Chain entanglements in polyethylene melts. why is it studied again. Macromolecules 2013 , 46 , 541−547..
Martinez, L.; Andrade, R.; Birgin, E. G.; Martínez, J. M. PACKMOL, A package for building initial configurations for molecular dynamics simulations. J. Comput. Chem. 2009 , 30 , 2157−2164..
Sahu, P.; Ali, S. K. M.; Kumar, V.; Duggal, V. Large scale molecular dynamics simulations for sea water desalination using nanotube membrane. J. Mol. Liq. 2025 , 418 , 126705..
Hirvi, J. T.; Pakkanen, T. A. Molecular dynamics simulations of water droplets on polymer surfaces. J. Chem. Phys. 2006 , 125 , 144712..
Zielkiewicz, J. Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water. J. Chem. Phys. 2005 , 123 , 104501..
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J. Comput. Phys. 1977 , 23 , 327−341..
Joung, I. S.; Cheatham III, T. E. Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations. J. Phys. Chem. B. 2008 , 112 , 9020−9041..
Duvail, M.; Villard, A.; Nguyen, T. N.; Dufrêche, J. F. Thermodynamics of associated electrolytes in water: Molecular dynamics simulations of sulfate solutions. J. Phys. Chem. B. 2015 , 119 , 11184−11195..
Kanhaiya, K.; Kim, S.; Im, W.; Heinz, H. Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials. npj Comput. Mater. 2021 , 7 , 17..
Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995 , 117 , 1−19..
Arjmandfard, A.; Toghraie, D.; Mehmandoust, B.; Hashemian, M.; Karimipour, A. The study of atomic porosity effect on water/Fe nanofluid flow in a microchannel with a molecular dynamics method. J. Mol. Liq. 2020 , 317 , 114291..
Ochkin, A. V.; Kulov, N. N. Calculation of seawater density. Theor. Found. Chem. Eng. 2023 , 57 , 234−238..
Yuan, Y.; Zhang, Y.; Li, W.; Geng, L.; Fan, P.; Luo, S. Tribological study of amorphous polyethylene under different rough surfaces of chromium based on molecular dynamics simulation. Sci. Rep. 2025 , 15 , 1−16..
Zhou, Y. H.; Yang, J.; Zhou, Z. P.; et al. Molecular dynamics simulations of stretch-induced crystal changes in crystallized polyethylene/carbon nanotubes nanocomposites. Chinese J. Polym. Sci. 2023 , 41 , 1425−1438..
Qiang, Y.; Wu, W.; Lu, J.; Jiang, B.; Ziegmann, G. Progressive molecular rearrangement and heat generation of amorphous polyethene under sliding friction: Insight from the united-atom molecular dynamics simulations. Langmuir. 2020 , 36 , 11303−11315..
Xiong, B. J.; Chen, Z. X.; Kang, J. Micro-macro scale relationship in creep deformation of ultra high molecular weight polyethylene. Chinese J. Polym. Sci. 2021 , 39 , 1665−1672..
Xia, K.; Wang, J.; Huang, Z.; Zhang, Y.; Zhang, H.; Jiang, H.; Qu, J. The Molecular Lubricating Mechanism of Subcritical Water on Disentanglement of UHMW PE Under Volumetric Elongational Flow Field. Polymer 2025 , 335 , 128774..
Ishiaku, U. S.; Hamada, H.; Mizoguchi, M.; Chow, W.; Mohd Ishak, Z. A. The effect of ambient moisture and temperature conditions on the mechanical properties of glass fiber/carbon fiber/nylon 6 sandwich hybrid composites consisting of skin-core morphologies. Polym. Compos. 2005 , 26 , 52−59..
Kotelyanskii, M. J.; Wagner, N. J.; Paulaitis, M. E. Molecular dynamics simulation study of the mechanisms of water diffusion in a hydrated, amorphous polyamide. Comput. Theor. Polym. Sci. 1999 , 9 , 301−306..
Borges, C. S. P.; Akhavan-Safar, A.; Marques, E. A. S.; Ueffing, C.; Weißgraeber, P.; da Silva, L. F. M. Effect of water ingress on the mechanical and chemical properties of polybutylene terephthalate reinforced with glass fibers. Materials 2021 , 14 , 1261..
Sahle, C. J.; de Clermont Gallerande, E.; Niskanen, J.; et al. Hydration in aqueous NaCl. Phys. Chem. Chem. Phys. 2022 , 24 , 16075−16084..
Shi, Y.; Wang, P.; Li, W.; Su, Y. Effects of Na + and Cl − on hydrated clusters by ab initio study. J. Chem. Phys. 2023 , 159 , 044305..
Ishraaq, R.; Das, S. All-atom molecular dynamics simulations of polymer and polyelectrolyte brushes. Chem. Commun. 2024 , 60 , 6093−6129..
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