The effectiveness of five temperature control algorithms for dual control volume grand canonical molecular dynamics was investigated in the study of hydrogen atom diffusion in bulk palladium. The five algorithms (Gaussian, generalized Gaussian moment thermostat, velocity scaling, Nosé-Hoover,  enhanced Nosé-Hoover chain) were examined in both equilibrium and non-equilibrium simulation studies. The numerical results showed that Gaussian yielded the most inaccurate solutions for the hydrogen-palladium system, due to the high friction coefficient generated from the large velocity fluctuation of hydrogen, while enhanced Nosé-Hoover chain, Nosé-Hoover and generalized Gaussian moment thermostat produced the most accurate temperature and density profiles in both equilibrium and non-equilibrium cases with their feedback control mechanisms. However, this feedback control also overestimated the self-diffusion coefficients in equilibrium systems and the diffusion coefficient in non-equilibrium systems. Velocity scaling thermostat produced slight inhomogeneities in the temperature and density profiles, but due to the dissipated heat accumulated in the control volumes it still yielded accurate self-diffusion coefficients that were in good agreement with experimental data at a wide range of temperatures while others tended to deviate.

Temperature Control Algorithms in Dual Control Volume Grand Canonical Molecular Dynamics Simulations of Hydrogen Diffusion in Palladium. Jianwei, S., Zhang, L.T.:  Journal of Chemical Physics, 2007, 127[16], 164721