Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS2 nanoslits

doi:10.1016/j.cjche.2018.02.027

Chinese Journal of Chemical Engineering ›› 2018, Vol. 26 ›› Issue (12): 2412-2419.DOI: 10.1016/j.cjche.2018.02.027

• Fluid Dynamics and Transport Phenomena • 上一篇下一篇

Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS₂ nanoslits

Jiahui Li¹, Yudan Zhu¹, Yumeng Zhang¹, Qingwei Gao^1,2, Wei Zhu¹, Xiaohua Lu¹, Yijun Shi³

1 College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, China;
2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå 971 87, Sweden;
3 Division of Machine Elements, Luleå University of Technology, Luleå 971 87, Sweden

收稿日期:2017-12-27 修回日期:2018-02-09 出版日期:2018-12-28 发布日期:2019-01-09
通讯作者: Yudan Zhu
基金资助:
Supported by the National Science Foundation of China (21576130, 21490584), Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, and Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middleaged Teachers and Presidents.

Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS₂ nanoslits

Jiahui Li¹, Yudan Zhu¹, Yumeng Zhang¹, Qingwei Gao^1,2, Wei Zhu¹, Xiaohua Lu¹, Yijun Shi³

1 College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, China;
2 Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå 971 87, Sweden;
3 Division of Machine Elements, Luleå University of Technology, Luleå 971 87, Sweden

Received:2017-12-27 Revised:2018-02-09 Online:2018-12-28 Published:2019-01-09
Contact: Yudan Zhu
Supported by:
Supported by the National Science Foundation of China (21576130, 21490584), Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, and Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middleaged Teachers and Presidents.

摘要/Abstract

摘要： Monolayer molybdenum disulfide (MoS₂) is a novel two-dimensional material that exhibits potential application in lubrication technology. In this work, molecular dynamics was used to investigate the lubrication behaviour of different polar fluid molecules (i.e., water, methanol and decane) confined in monolayer MoS₂ nanoslits. The pore width effect (i.e., 1.2, 1.6 and 2.0 nm) was also evaluated. Results revealed that decane molecules exhibited good lubricating performance compared to the other two kinds of molecules. The friction coefficient followed the order of decane < methanol < water, and decreased evidently as the slit width increased, except for decane. Analysis of the spatial distribution and mobility of different confined fluid molecules showed that a solid-like layer was formed near the slit wall. This phenomenon led to the extra low friction coefficient of confined decane molecules.

关键词: Molecular dynamics simulation, Microstructure, Molybdenum disulfide, Residence time distribution

Abstract: Monolayer molybdenum disulfide (MoS₂) is a novel two-dimensional material that exhibits potential application in lubrication technology. In this work, molecular dynamics was used to investigate the lubrication behaviour of different polar fluid molecules (i.e., water, methanol and decane) confined in monolayer MoS₂ nanoslits. The pore width effect (i.e., 1.2, 1.6 and 2.0 nm) was also evaluated. Results revealed that decane molecules exhibited good lubricating performance compared to the other two kinds of molecules. The friction coefficient followed the order of decane < methanol < water, and decreased evidently as the slit width increased, except for decane. Analysis of the spatial distribution and mobility of different confined fluid molecules showed that a solid-like layer was formed near the slit wall. This phenomenon led to the extra low friction coefficient of confined decane molecules.

Key words: Molecular dynamics simulation, Microstructure, Molybdenum disulfide, Residence time distribution

Jiahui Li, Yudan Zhu, Yumeng Zhang, Qingwei Gao, Wei Zhu, Xiaohua Lu, Yijun Shi. Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS₂ nanoslits[J]. Chinese Journal of Chemical Engineering, 2018, 26(12): 2412-2419.

参考文献

[1] S.C. Shi, J.Y. Wu, T.F. Huang, Y.Q. Peng, Improving the tribological performance of biopolymer coating with MoS₂ additive, Surf. Coat. Technol. 303((2016) 250-255.

[2] Z.Z. Wu, D.Z. Wang, Y. Wang, A.K. Sun, Preparation and tribological properties of MoS₂ nanosheets, Adv. Eng. Mater. 12(6) (2010) 534-538.

[3] T. Onodera, Y. Morita, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, F. Dassenoy, C. Minfray, L. Joly-Pottuz, J.M. Martin, A. Miyamoto, A computational chemistry study on friction of h-MoS₂. Part I. Mechanism of single sheet lubrication, J. Phys. Chem. B 113(52) (2009) 16526-16536.

[4] H.D. Wang, B.S. Xu, J.J. Liu, D.M. Zhuang, Characterization and anti-friction on the solid lubrication MoS₂ film prepared by chemical reaction technique, Sci. Technol. Adv. Mater. 6(5) (2005) 535-539.

[5] M. Chhowalla, G.A.J. Amaratunga, Thin films of fullerene-like MoS₂ nanoparticles with ultra-low friction and wear, Nature 407(6801) (2000) 164-167.

[6] G.F. Zheng, Nanoelectronics aiming at cancer, Clin. Chem. 61(4) (2015) 664-665.

[7] D. Schaming, H. Remita, Nanotechnology:from the ancient time to nowadays, Found. Chem. 17(3) (2015) 187-205.

[8] N. Shimamoto, Nanobiology of RNA polymerase:biological consequence of inhomogeneity in reactant, Chem. Rev. 113(11) (2013) 8400-8422.

[9] S.Z. Wen, Progress of research on nanotribology, Chin. J. Mech. Eng. 43(10) (2007) 1-8.

[10] X.Y. Zhang, L.L. Hou, A. Ciesielski, P. Samori, 2D materials beyond graphene for highperformance energy storage applications, Adv. Energy Mater. 6(23) (2016), 160067.

[11] S.L. Li, K. Tsukagoshi, E. Orgiu, P. Samori, Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors, Chem. Soc. Rev. 45(1) (2016) 118-151.

[12] Y.F. Sun, S. Gao, F.C. Lei, C. Xiao, Y. Xie, Ultrathin two-dimensional inorganic materials:new opportunities for solid state nanochemistry, Acc. Chem. Res. 48(1) (2015) 3-12.

[13] D.Z. Zhang, Y.E. Sun, C.X. Jiang, Y. Zhang, Room temperature hydrogen gas sensor based on palladium decorated tin oxide/molybdenum disulfide ternary hybrid via hydrothermal route, Sens. Actuators B 242(2017) 15-24.

[14] D.Z. Zhang, Y.E. Sun, P. Li, Y. Zhang, Facile fabrication of MoS₂-modified SnO₂ hybrid nanocomposite for ultrasensitive humidity sensing, ACS Appl. Mater. Interfaces 8(22) (2016) 14142-14149.

[15] D.Z. Zhang, J.F. Wu, P. Li, Y.H. Cao, Room-temperature SO₂ gas-sensing properties based on a metal-doped MoS₂ nanoflower:an experimental and density functional theory investigation, J. Mater. Chem. A 5(39) (2017) 20666-20677.

[16] H.Y. Chang, M.N. Yogeesh, R. Ghosh, A. Rai, A. Sanne, S. Yang, N. Lu, S.K. Banerjee, D. Akinwande, Large-area monolayer MoS₂ for flexible low-power RF nanoelectronics in the GHz regime, Adv. Mater. 28(9) (2016) 1818-1823.

[17] M. Heiranian, A.B. Farimani, N.R. Aluru, Water desalination with a single-layer MoS₂ nanopore, Nat. Commun. 6(2015) 8616.

[18] K. Liu, J.D. Feng, A. Kis, A. Radenovic, Atomically thin molybdenum disulfide nanopores with high sensitivity for DNA trans location, ACS Nano 8(3) (2014) 2504-2511.

[19] B.Q. Luan, R.H. Zhou, Wettability and friction of water on a MoS₂ nanosheet, Appl. Phys. Lett. 108(13) (2016), 131601.

[20] K. Kwac, I. Kim, T.A. Pascal, W.K. Goddard, H.G. Park, Y. Jung, Multilayer twodimensional water structure confined in MoS₂, J. Phys. Chem. C 121(29) (2017) 16021-16028.

[21] M. Sgroi, F. Gili, D. Mangherini, I. Lahouij, F. Dassenoy, I. Garcia, I. Odriozola, G. Kraft, Friction reduction benefits in valve-train system using IF-MoS₂ added engine oil, Tribol. Trans. 58(2) (2015) 207-214.

[22] H. Arbabi, T.S. Eyre, Investigations on the mechanism of superlubricity achieved with phosphoric acid solution by direct observation, Tribol. Int. 19(2) (1986) 87-91.

[23] L. Liu, Z.Q. Liu, P. Huang, Z. Wu, S.Y. Jiang, Protein-induced ultrathin molybdenum disulfide (MoS₂) flakes for a water-based lubricating system, RSC Adv. 6(114) (2016) 113315-113321.

[24] U. Raviv, J. Klein, Fluidity of bound hydration layers, Science 297(5586) (2002) 1540-1543.

[25] J.J. Li, L.R. Ma, S.H. Zhang, C.H. Zhang, Y.H. Liu, J.B. Luo, Investigations on the mechanism of superlubricity achieved with phosphoric acid solution by direct observation, J. Appl. Phys. 114(11) (2013), 114901.

[26] M. Neek-Amal, F.M. Peeters, I.V. Grigorieva, A.K. Geim, Commensurability effects in viscosity of nanoconfined water, ACS Nano 10(3) (2016) 3685-3692.

[27] J. Klein, E. Kumacheva, Confinement-induced phase-transitions in simple liquids, Science 269(5225) (1995) 816-819.

[28] J. Klein, E. Kumacheva, Liquid-to-solid transitions in thin liquid films induced by confinement, Physica A 249(1-4) (1998) 206-215.

[29] J. Klein, E. Kumacheva, Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions, J. Chem. Phys. 108(16) (1998) 6996-7009.

[30] T. Duren, Y.S. Bae, R.Q. Snurr, Using molecular simulation to characterise metal-organic frameworks for adsorption applications, Chem. Soc. Rev. 38(5) (2009) 1237-1247.

[31] K. Koga, G.T. Gao, H. Tanaka, X.C. Zeng, Formation of ordered ice nanotubes inside carbon nanotubes, Nature 412(6849) (2001) 802-805.

[32] C. Klein, C.R. Iacovella, C. McCabe, P.T. Cummings, Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation, Soft Matter 11(17) (2015) 3340-3346.

[33] Y. He, S. Chen, J.C. Hower, M.T. Bernards, S. Jiang, Molecular simulation studies of nanoscale friction between phosphorylcholine self-assembled monolayer surfaces:correlation between surface hydration and friction, J. Chem. Phys. 127(8) (2007), 084708.

[34] Q. Shao, J. Zhou, L.H. Lu, X.H. Lu, Y.D. Zhu, S.Y. Jiang, Anomalous hydration shell order of Na+and K+inside carbon nanotubes, Nano Lett. 9(3) (2009) 989-994.

[35] T.D. Li, J.P. Gao, R. Szoszkiewicz, U. Landman, E. Riedo, Structured and viscous water in subnanometer gaps, Phys. Rev. B 75(11) (2007) 6.

[36] S. Plimpton, Fast parallel algorithms for short-range molecular-dynamics, J. Comput. Phys. 117(1) (1995) 1-19.

[37] H.J.C. Berendsen, J.R. Grigera, T.P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 91(24) (1987) 6269-6271.

[38] W.L. Jorgensen, D.S. Maxwell, J. TiradoRives, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc. 118(45) (1996) 11225-11236.

[39] V. Varshney, S.S. Patnaik, C. Muratore, A.K. Roy, A.A. Voevodin, B.L. Farmer, MD simulations of molybdenum disulphide (MoS₂):force-field parameterization and thermal transport behavior, Comput. Mater. Sci. 48(1) (2010) 101-108.

[40] W.F. Li, Y.M. Yang, J.K. Weber, G. Zhang, R.H. Zhou, Tunable, strain-controlled nanoporous MoS₂ filter for water desalination, ACS Nano 10(2) (2016) 1829-1835.

[41] G.J. Martyna, D.J. Tobias, M.L. Klein, Constant-pressure molecular-dynamics algorithms, J. Chem. Phys. 101(5) (1994) 4177-4189.

[42] M.T. Downton, M.P. Allen, Computer simulation of liquid-crystal surface modification, Europhys. Lett. 65(1) (2004) 48-54.

[43] L.Z. Zhang, S.Y. Jiang, Molecular simulation study of nanoscale friction for alkyl monolayers on Si(111), J. Chem. Phys. 117(4) (2002) 1804-1811.

[44] Y.A. Cheng, B. Zheng, P.H. Cheng, S. Hsieh, Solvent effects on molecular packing and tribological properties of octadecyltrichlorosilane films on silicon, Langmuir 26(11) (2010) 8256-8261.

[45] Y.D. Zhu, Y.M. Zhang, Y.J. Shi, X.H. Lu, J.H. Li, L.H. Lu, Lubrication behavior of water molecules confined in TiO₂ nanoslits:a molecular dynamics study, J. Chem. Eng. Data 61(12) (2016) 4023-4030.

[46] D. Argyris, N.R. Tummala, A. Striolo, D.R. Cole, Molecular structure and dynamics in thin water films at the silica and graphite surfaces, J. Phys. Chem. C 112(35) (2008) 13587-13599.

[47] J. Terrones, P.J. Kiley, J.A. Elliott, Enhanced ordering reduces electric susceptibility of liquids confined to graphene slit pores, Sci. Rep. 6(2016), 27406.

[48] R. Mukhopadhyay, S. Mitra, K.T. Pillai, I. Tsukushi, S. Ikeda, Dynamics of confined water in porous alumina:neutron-scattering study, Appl. Phys. A 74(2002) 1314-1316.

[49] S. Watanabe, M. Nakano, K. Miyake, S. Sasaki, Analysis of the interfacial molecular behavior of a lubrication film of n-Dodecane containing stearic acid under lubricating conditions by sum frequency generation spectroscopy, Langmuir 32(51) (2016) 13649-13656.

[50] A. Luzar, D. Chandler, Hydrogen-bond kinetics in liquid water, Nature 379(6560) (1996) 55-57.

[51] D.C. Rapaport, Hydrogen-bonds in water network organization and lifetimes, Mol. Phys. 50(5) (1983) 1151-1162.

[52] M. Matsumoto, K.E. Gubbins, Hydrogen-bonding in liquid methanol, J. Chem. Phys. 93(3) (1990) 1981-1994.

Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS₂ nanoslits

Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS₂ nanoslits

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价

[1]	Wende Tian, Jiawei Zhang, Zhe Cui, Haoran Zhang, Bin Liu. Microscopic mechanism study and process optimization of dimethyl carbonate production coupled biomass chemical looping gasification system[J]. 中国化学工程学报, 2023, 58(6): 291-305.
[2]	Zhihao Zhu, Ying Sun, Haijun Yu, Meng Li, Xingming Jie, Guodong Kang, Yiming Cao. Effect of polytetrafluoroethylene hollow fiber microstructure on formaldehyde carbonylation performance in membrane contactor[J]. 中国化学工程学报, 2023, 55(3): 148-155.
[3]	Fufeng Liu, Luying Jiang, Jingcheng Sang, Fuping Lu, Li Li. Molecular basis of cross-interactions between Aβ and Tau protofibrils probed by molecular simulations[J]. 中国化学工程学报, 2023, 55(3): 173-180.
[4]	Pan Huang, Zekai Zhang, Yuxin Chen, Changwei Liu, Yong Zhang, Cheng Lian, Yajun Ding, Honglai Liu. Multi-scale simulation of diffusion behavior of deterrent in propellant[J]. 中国化学工程学报, 2023, 54(2): 29-35.
[5]	Jialei Sha, Chenyi Liu, Zhihong Ma, Weizhong Zheng, Weizhen Sun, Ling Zhao. Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation[J]. 中国化学工程学报, 2023, 54(2): 44-52.
[6]	Fang Chen, Tao Zhou, Lijie Li, Chongwei An, Jun Li, Duanlin Cao, Jianlong Wang. Morphology prediction of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) crystal in different solvent systems using modified attachment energy model[J]. 中国化学工程学报, 2023, 53(1): 181-193.
[7]	Jialu Zhang, Xiang Liu, Shuai Liu, Yuxing Li, Qihui Hu, Wuchang Wang. Microscopic morphology evolution of the crystal structure of tetrahydrofuran hydrate under flowing condition[J]. 中国化学工程学报, 2022, 45(5): 103-110.
[8]	Xia Zhan, Xueying Zhao, Zhongyong Gao, Rui Ge, Juan Lu, Luying Wang, Jiding Li. Breakthroughs on tailoring membrane materials for ethanol recovery by pervaporation[J]. 中国化学工程学报, 2022, 52(12): 19-36.
[9]	Xingmei Guo, Jinfeng Xie, Jing Wang, Shangqing Sun, Feng Zhang, Fu Cao, Yuanjun Liu, Xiangjun Zheng, Junhao Zhang, Qinghong Kong. Fabricating titanium dioxide/N-doped carbon nanofibers as advanced interlayer for improving cycling reversibility of lithium-sulfur batteries[J]. 中国化学工程学报, 2022, 52(12): 88-94.
[10]	Jie Ju, Xianjian Duan, Bismark Sarkodie, Yanjie Hu, Hao Jiang, Chunzhong Li. Numerical simulation of flow field and residence time of nanoparticles in a 1000-ton industrial multi-jet combustion reactor[J]. 中国化学工程学报, 2022, 51(11): 86-99.
[11]	Haolei Zhang, Mingcan Zhao, Yanping Li, Chengxiang Li, Wei Ge. Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites[J]. 中国化学工程学报, 2022, 50(10): 254-263.
[12]	Qingxia Xiong, Ying Ren, Yufei Xia, Guanghui Ma, Reiji Noda, Wei Ge. Molecular dynamics simulations of ovalbumin adsorption at squalene/water interface[J]. 中国化学工程学报, 2022, 50(10): 369-378.
[13]	Yumeng Zhang, Yingying Zhang, Xueling Pan, Yao Qin, Jiawei Deng, Shanshan Wang, Qingwei Gao, Yudan Zhu, Zhuhong Yang, Xiaohua Lu. Molecular insights on Ca²⁺/Na⁺ separation via graphene-based nanopores: The role of electrostatic interactions to ionic dehydration[J]. 中国化学工程学报, 2022, 41(1): 220-229.
[14]	Luchao Jin, Yongming He, Guobing Zhou, Qiuhao Chang, Liangliang Huang, Xingru Wu. Natural gas density under extremely high pressure and high temperature: Comparison of molecular dynamics simulation with corresponding state model[J]. 中国化学工程学报, 2021, 29(3): 2-9.
[15]	Rongyue Sun, Hongliang Zhu, Rui Xiao. Enhancement of CO₂ capture and microstructure evolution of the spent calcium-based sorbent by the self-reactivation process[J]. 中国化学工程学报, 2021, 29(1): 160-166.