A 3D lattice Boltzmann model is adopted to simulate the flow and mass transfer in a packed bed biore-actor for photo biohydrogen production. In the simulation, the non-equilibrium extrapolation strategy is extended to the 3D curved boundary treatment for velocity and concentration. The effects of accumulation mode of particles, influent velocity and illumination intensity are investigated on flow and concentration distributions in the photobioreactor. Additionally, the hydrogen production performance of the photobioreactor is evaluated based on the mean values of substrate consumption efficiency and hydrogen yield. The simulation results indicate that the product concentration and the hydrogen production performance peak at an illumination intensity of 6000 lx, whereas both of them decrease with increasing influent velocity. The accumulation mode of body-centered cubic structure leads to a higher hydrogen production performance and a lower average drag coefficient; this provides a guidance to the design of photobioreactor for efficient hydrogen production. (C) 2017 Elsevier Ltd. All rights reserved.