NIST Physicist Develops New Molecular Dynamics Technique
A National Institute of Standards and Technology (NIST) physicist has developed a new mathematical technique that can model atomic-scale processes over a much wider range of time scales than previously possible. The technique, which can access time scales from nanoseconds to microseconds, can significantly improve modeling of atomic-scale processes such as vibrations in crystals and ripples in graphene.
The new method, which incorporates a “Green’s function” mathematical approach, can calculate the condition of a very large system over flexible time scales in a single step. This overcomes the system size problem as well as the timing gap that previously limited molecular dynamics (MD) techniques.
The technique could enable modeling of many other processes that occur at time scales of nano- to microseconds, such as formation and growth of defects, conduction of heat, diffusion and radiation damage in materials. NIST researchers plan to write a software program encoding the new technique to make it available to other users.
Keywords: Simulation, Modeling, Materials, Nanoscale, Atomic
