Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016) 2016
DOI: 10.7712/100016.1804.8723
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Abstract: Abstract. The absorption and desorption of hydrogen in nanomaterials can

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Cited by 1 publication
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“…In this work, we apply a novel computational method, referred to as Diffusive Molecular Dynamics (DMD), to investigate the detailed dynamics of hydride phase transformation in Pd nanoparticles, focusing on the two-way interaction between the motion of the phase boundary and the formation and evolution of misfit dislocations. DMD is a new paradigm for simulating long-term diffusive mass and heat transport while maintaining full atomic resolution [19,20,21,22,18,23,24,25,26,27,28]. The basic idea is to couple a calibrated empirical kinetic model for the evolution of lattice site occupancy with a non-equilibrium statistical thermodynamics model that supplies the requisite driving forces for kinetics.…”
Section: Accepted Manuscriptmentioning
confidence: 99%
“…In this work, we apply a novel computational method, referred to as Diffusive Molecular Dynamics (DMD), to investigate the detailed dynamics of hydride phase transformation in Pd nanoparticles, focusing on the two-way interaction between the motion of the phase boundary and the formation and evolution of misfit dislocations. DMD is a new paradigm for simulating long-term diffusive mass and heat transport while maintaining full atomic resolution [19,20,21,22,18,23,24,25,26,27,28]. The basic idea is to couple a calibrated empirical kinetic model for the evolution of lattice site occupancy with a non-equilibrium statistical thermodynamics model that supplies the requisite driving forces for kinetics.…”
Section: Accepted Manuscriptmentioning
confidence: 99%