hPF-MD.jl: Hybrid Particle-Field Molecular-Dynamics Simulation
2021-07-28, 13:40–13:50 (UTC), Blue

We introduce an efficient framework of molecular-dynamics simulations (hPF-MD), using a density-functional-based formalism to compute the non-bonded interactions between particles. hPF.jl is motivated to leverage the advantages of Julia, an interpreted language designed to achieve high-performance, statically compiled programming languages and the extensive computing community.


In this talk, we will give (1) a brief overview of the hPF-MD method, (2) example systems compared with results from existing hPF-MD packages and standard MD method, and (3) advantages and extensibility of their Julia implementations.

References:

  1. Milano, G.; Kawakatsu, T. Hybrid Particle-Field Molecular Dynamics Simulations for Dense Polymer Systems. The Journal of Chemical Physics 2009, 130 (21), 214106. https://doi.org/10.1063/1.3142103.
  2. Wu, Z.; Milano, G.; Müller-Plathe, F. Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts. J. Chem. Theory Comput. 2020. https://doi.org/10.1021/acs.jctc.0c00954.
  3. Caputo, S.; Hristov, V.; Nicola, A. D.; Herbst, H.; Pizzirusso, A.; Donati, G.; Munaò, G.; Albunia, A. R.; Milano, G. Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene. J. Chem. Theory Comput. 2021, https://doi.org/10.1021/acs.jctc.0c01095.

PhD student @ TU-Darmstadt