Lithium metal is considered one of the most promising anode materials for application in next-generation batteries. However, despite decades of research, practical application of lithium metal batteries has not yet been achieved because the fundamental interfacial mechanism of lithium dendrite growth is not yet fully understood. In this study, a series of reactive molecular dynamics (MD) simulations was performed to investigate the electrochemical dynamic reactions at the electrode/electrolyte interface. It allows quantitative characterization of morphological phenomena and real-time interfacial visualization of the dynamic growth of dead lithium and dendrites during repeated charging. This computational protocol was utilized to investigate the dendrite mitigation mechanism when an electrolyte additive (hydrogen fluoride) is dissolved in an organic ethylene carbonate (EC) electrolyte solvent. It was confirmed that beneficial decomposition reactions between electrolyte components form a protective film on the anode surface, suppressing large interphase volume changes and unnecessary degradation reactions.

This paper proposes a hybrid model for the study of the droplet flow behavior in an immiscible medium with insoluble nonionic surfactant adhering to its interface. The evolution of the surfactant concentration on the interface is modeled by the time-dependent surfactant convection-diffusion equation and solved by a finite difference scheme. The fluid velocity field, the pressure and the interface curvature are calculated using the lattice Boltzmann method (LBM) for binary fluid mixtures. The coupling between the LBM and the finite difference scheme is achieved through the LBM variables and the surfactant equation of state. The Gunstensen LBM is used here because it provides local and independent application of a distinct interfacial tension on the individual nodes of the droplet interface. The hybrid model was developed and successfully applied to droplet deformations under a variety of flow conditions.

• Different binding strength and unbinding mechanism for each complex are identified. • The spA ligand is found to be tightly bound with IgG Fc portion than spG ligand. • Peculiar unbinding mechanisms are correlated to their protein secondary structures. • Various non-covalent interactions are analyzed to understand the phenomena. • The presence and role of key amino acids on each ligand are identified.

Despite recent development of computational fluid dynamics (CFD) research, analysis of computational fluid dynamics of cerebral vessels has several limitations. Although blood is a non-Newtonian fluid, velocity and pressure fields were computed under the assumptions of incompressible, laminar, steady-state flows and Newtonian fluid dynamics. The pulsatile nature of blood flow is not properly applied in inlet and outlet boundaries. Therefore, we present these technical limitations and discuss the possible solution by comparing the theoretical and computational studies.