Xi Zhuo Jiang

Bounce regime of droplet collisions: A molecular dynamics study

Droplet collisions have complex dynamics, which can lead to many different regimes of outcomes. The head-on collision and bounce back regime has been observed in previous experiments but numerical simulations using macro- or mesoscale approaches have difficulties reproducing the phenomena, because the interfacial regions are not well resolved. Previous molecular dynamics (MD) simulations have not reproduced the bounce regime either but have reported the coalescence and/or shattering regimes. To scrutinize the dynamics and mechanisms of binary collisions especially the interfacial regions, head-on collision processes of two identical nano-droplets with various impact velocities both in vacuum and in an ambient of nitrogen gas are investigated by MD simulations. With the right combination of the impact velocity and ambient pressure, the head-on collision and bounce back phenomenon is successfully reproduced. The bounce phenomena are mainly attributed to the “cushion effect” of the in-between nitrogen molecules and evaporated water molecules from the two nano-droplets. The analysis has verified and also extended the current gas film theory for the bounce regime through including the effects of evaporated water molecules (vapour). Some similarities and some dissimilarities between nanoscale and macro-/meso-/microscale droplet collisions have been observed. The study provides unprecedented insight into the interfacial regions between two colliding droplets.

Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on an endothelial cell surface

The glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of the glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying the vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Shear stress distributions between one-dimer and three-dimer cases are also conducted. Finally, potential force transmission pathways are discussed based on the dynamics of the glycocalyx constituents, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in the pathologies of glycocalyx-related diseases, for example in renal or cardiovascular conditions.

Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Flow patterns on surfaces grafted with complex structures play a pivotal role in many engineering and biomedical applications. In this research, large-scale molecular dynamics (MD) simulations are conducted to study the flow over complex surface structures of an endothelial glycocalyx layer. A detailed structure of glycocalyx has been adopted and the flow/glycocalyx system comprises about 5,800,000 atoms. Four cases involving varying external forces and modified glycocalyx configurations are constructed to reveal intricate fluid behaviour. Flow profiles including temporal evolutions and spatial distributions of velocity are illustrated. Moreover, streamline length and vorticity distributions under the four scenarios are compared and discussed to elucidate the effects of external forces and glycocalyx configurations on flow patterns. Results show that sugar chain configurations affect streamline length distributions but their impact on vorticity distributions is statistically insignificant, whilst the influence of the external forces on both streamline length and vorticity distributions are trivial. Finally, a regime diagram for flow over complex surface structures is proposed to categorise flow patterns.

Swirling motions of selected segments (Movie) from Large-scale molecular dynamics simulation of coupled dynamics of flow and glycocalyx: towards understanding atomic events on endothelial cell surface

Glycocalyx has a prominent role in orchestrating multiple biological processes occurring at the plasma membrane. In this paper, an all-atom flow/glycocalyx system is constructed with the bulk flow velocity in the physiologically relevant ranges for the first time. The system is simulated by molecular dynamics using 5.8 million atoms. Flow dynamics and statistics in the presence of the glycocalyx are presented and discussed. Complex dynamic behaviours of the glycocalyx, particularly the sugar chains, are observed in response to blood flow. In turn, the motion of glycocalyx, including swing and swirling, disturbs the flow by altering the velocity profiles and modifying vorticity distributions. As a result, the initially one-dimensional forcing is spread to all directions in the region near the endothelial cell surface. Furthermore, the coupled dynamics exist not only between the flow and the glycocalyx but also within the glycocalyx molecular constituents. Finally, comparisons of shear stress distributions between one-dimer and three-dimer cases reveal that the glycocalyx controls the emergence of high shear stresses, which provides new insight into the mechanism of mechanotransduction of the glycocalyx. These findings have relevance in pathologies of glycocalyx-related diseases, for example, in renal or cardiovascular conditions.