Molecular Dynamics Simulation of the Nano- scale Solutal Marangoni Convection

Yosuke Imai (Department of Materials Engineering Science, Osaka University, Machikaneyama 1-3, Toyonaka, Osaka 563-8531, Japan)
Takuya Yamamoto (Department of Frontier Science for Advanced Environment, Tohoku University, 6-6-02 Aza Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan)
Yasunori Okano (Department of Materials Engineering Science, Osaka University, Machikaneyama 1-3, Toyonaka, Osaka 563-8531, Japan)
Ryuma Sato (Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan)
Yasuteru Shigeta (Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan)

ASEAN Journal of Chemical Engineering
Vol 17, No 1 (2017)

Non-equilibrium molecular dynamics simulations for the 2- and 3-phase systems were performed to investigate the flow with two free surfaces in a nanoscale, where solute, water, and argon were assigned as each phase. We observed that the behaviors of some 3-phase systems significantly differ from those of 2-phase systems. In all 2- phase systems, the solutes just diffused into the water phase. On the other hand, the solutes were transferred along the liquid-gas interfaces in the case of 3-phase systems with a large surface tension gradient. These results indicated that solutal Marangoni convection existed even in the nano-scale and it affected mass transfer greatly.