空天飞行的非平衡效应不仅存在于气体流动过程，也存在于界面多相作用过程，如壁面滑移和催化复合等。针对高超声速条件下气固相互作用的复杂物理化学过程，课题组采用多尺度研究策略，从微观层次的分子动力学（MD）计算出发，再经过介观层次的分子动理论分析，可从理论上得到宏观层次的滑移边界条件[5,6]，如图3所示，为气固相互作用模型的构建提供了完整的思路。针对航空飞行的结冰问题，课题组发展了CFD和MD耦合的多尺度计算方法[7, 8]，如图4所示，可精确预测气液固移动接触线的动力学行为。

Fig. 3. Multiscale simulation of GSI for hypersonic flows.

Fig. 4. Multiscale simulation of dynamic wetting.

[5] J. Zhang*, P. Luan, J. Deng, P. Tian, and T. Liang, "Theoretical derivation of slip boundary conditions for single-species gas and binary gas mixture," Physical Review E 104, 055103 (2021).

[6] J. Deng, J. Zhang*, T. Liang, J. Zhao, Z. Li, and D. Wen, "A modified Cercignani–Lampis model with independent momentum and thermal accommodation coefficients for gas molecules scattering on surfaces," Physics of Fluids 34, 107108 (2022).

[7] J. Zhang*, M. K. Borg, and J. M. Reese, "Multiscale simulation of dynamic wetting," International Journal of Heat and Mass Transfer 115, 886 (2017).

[8] H. Liu, J. Zhang*, P. Capobianchi, M. K. Borg, Y. Zhang, and D. Wen, "A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics," Physics of Fluids 33, 062004 (2021).