Lattice Boltzmann simulation study of anode degradation in solid oxide fuel cells during the initial aging process

For present solid oxide fuel cells(SOFCs),rapid performance degradation is observed in the initial aging process,and the dis-cussion of the degradation mechanism necessitates quantitative analysis.Herein,focused ion beam-scanning electron microscopy was em-ployed to characterize and reconstruct the ceramic microstructures of SOFC anodes.The lattice Boltzmann method(LBM)simulation of multiphysical and electrochemical processes in the reconstructed models was performed.Two samples collected from industrial-size cells were characterized,including a reduced reference cell and a cell with an initial aging process.Statistical parameters of the reconstructed microstructures revealed a significant decrease in the active triple-phase boundary and Ni connectivity in the aged cell compared with the reference cell.The LBM simulation revealed that activity degradation is dominant compared with microstructural degradation during the initial aging process,and the electrochemical reactions spread to the support layer in the aged cell.The microstructural and activity de-gradations are attributed to Ni migration and coarsening.

Novel computational biology methods and their applications to drug discovery

Computational biology methods are now firmly entrenched in the drug discovery process.These methods focus on modeling and simulations of biological systems to complement and direct conventional experimental approaches.Two important branches of computational biology include protein homology modeling and the computational biophysics method of molecular dynamics.Protein modeling methods attempt to accurately predict three-dimensional(3D)structures of uncrystallized proteins for subsequent structure-based drug design applications.Molecular dynamics methods aim to elucidate the molecular motions of the static representations of crystallized protein structures.In this review we highlight recent novel methodologies in the field of homology modeling and molecular dynamics.Selected drug discovery applications using these methods conclude the review.