-
Viscosity is an essential transport property in gas dynamics, especially the bulk viscosity which performs of quite more complexity. Carbon monoxide (CO) is molecule of weak polarity, which exists in many important field of combustion and coke metallurgy etc. In order to effectively uncover the mechanism of the CO viscosity, this study dealt with it from a microscopic view. A transcale model was built which integrates density functional theory (DFT, first-principles) calculations with equilibrium molecular dynamics (EMD) simulations to establish the microscale foundation. Based on that, a fitted high-precision potential function was formed, then by using the Green-Kubo linear response theory, the shear and bulk viscosities of CO were achieved over a medium temperature range of 100-800 K. The MD simulation was implemented with C programming language, and an adaptive time-step algorithm was applied that significantly enhanced the computational efficiency. The resulted bulk viscosity exhibits quite obvious sensitivity to the potential function of the molecule system, while the shear viscosity shows little. Comparing to the shear viscosity appearing more of linearity, the bulk viscosity demonstrates certain clear nonlinearity changing with temperature, see Fig. Ab1. Correspondingly, traditional theoretic models and experimental results from different literature showed to overestimate the bulk viscosity to different extent at medium temperatures. Fitting functions on the shear and bulk viscosities in the defined temperature range were established, respectively. Additionally, lower system pressure and larger system size with the model turned out to both effectively reduce statistical pressure difference fluctuations and improve the convergence in related laws, respectively. This work elucidates the microscopic mechanism of CO viscosity and further provides a high-fidelity theoretical tool for modeling viscosity of high-temperature nonequilibrium gas flows (e.g., hypersonic boundary layers, plasma transport, etc.).
-
Keywords:
- DFT /
- Potential function /
- MD /
- Shear viscosity /
- Bulk viscosity /
- Nonlinearity
-
[1] Li Z H, Liang J, Li Z H, Li H Y, Wu J L, Dai J W, Tang Z G 2018 Acta Aerodyn. Sin. 36 826（in Chinese）[李志辉，梁杰，李中华，李海燕，吴俊林，戴金雯，唐志共 2018 空气动力学学报 36 826]
[2] Luo S C, Zhang Z G, Liu J, Gong H M, Hu S C, Wu L Y, Chang Y, Zhuang N, Li X, Huang C Y 2023 Acta Mech. Sinica. 55 2439（in Chinese）[罗仕超，张志刚，柳军，龚红明，胡守超，吴里银，常雨，庄宇，李贤，黄成扬 2023 力学学报55 2439]
[3] Xing H W, Chen Z X, Yang L ,Su Y, Li Y H, Huhe Cang 2024 Acta Phys. Sin. 73 094701（in Chinese）[邢赫威，陈占秀，杨历，苏瑶，李源华，呼和仓2024 73 094701]
[4] Qian X S 1946 J. Math. Phys. 25 247
[5] Fan J 2013 AIM 43 185（in Chinese）[樊菁 2013 力学进展 43 185]
[6] Bruno D, Frezzotti A, Ghiroldi, G P 2015 Phys. Fluids 27 057101
[7] Tokumasu T, Matsumoto Y 2000 JSME Int J., Ser. B 43 288
[8] Li J, Geng X R, Chen J J, Jiang D W 2016 AMM 37 1403（in Chinese）[李锦, 耿湘人, 陈坚强, 江定武 2016 应用数学和力学 37 1403]
[9] Valentini P, Zhang C, Schwartzentruber T E 2012 Phys. Fluids 24 106101
[10] Baidakov V, Protsenko S, Kozlova Z 2012 J. Chem. Phys. 137 164507
[11] Baidakov V G, Protsenko S P 2014 J. Chem. Phys. 141 114503
[12] Sharma B, Kumar R 2019 Phys. Rev. E 100 090003
[13] Parker J G, Adams C E, Stavseth R M 1953 J. Acoust. Soc. Am. 25 263
[14] Marcy S J 1990 AIAA J. 28 171
[15] Dukhin A S, Goetz P J 2009 J. Chem. Phys. 130 124519
[16] Gu Z, Ubachs W 2013 Opt. Lett. 38 1110
[17] Carnevale E H, Carey C, Larson G 1967 J. Chem. Phys. 47 2829
[18] Zhao N B, Zheng H T, Li S Y 2018 JMSA 39 60（in Chinese）[赵宁波,郑洪涛,李淑英 2018 哈尔滨工程大学学报 39 60]
[19] Kubo, R 1985 Pure Appl. Chem. 57 201
[20] Hellmann R 2013 Mol. Phys. 111 387
[21] Cramer M S 2012 Phys. Fluids 24 066102
[22] Lu T, Chen F. 2013 J. Mol. Model 19 5387
[23] KASPER P K. 2017 J. Phys. Chem. A 121 9092
[24] Vogel, E. 2012 Int. J. Thermophys 33 741
[25] Heck E L, Dickinson A S 1995 Physica A 217 107
[26] Carnevale, E. H.; Carey, C.; Larson, G. 1967 J. Chem. Phy. 4 2829
Metrics
- Abstract views: 46
- PDF Downloads: 1
- Cited By: 0
下载:
