Calculation of Critical Nucleation Rates by the Persistent Embryo Method: Application to Quasi Hard Sphere Models

ORAL

Abstract

We study crystal nucleation of the Weeks-Chandler-Andersen (WCA) model, using the recently introduced Persistent Embryo Method (PEM). The method provides detailed characterization of pre-critical, critical and post-critical nuclei, as well as nucleation rates that compare favorably with those obtained using other methods (umbrella sampling, forward flux sampling or seeding). We further map our results to a hard sphere model allowing to compare with other existing predictions. Implications for experiments are also discussed.

*Work at Ames Laboratory was supported by the US Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division, under Contract No. DE-AC02-07CH11358, including a grant of computer time at the National Energy Research Supercomputing Center (NERSC) in Berkeley, CA. The Laboratory Directed Research and Development (LDRD) program of Ames Laboratory supported the use of GPU-accelerated computing.

Presenters

  • Shang Ren

    • Department of Physics and Astronomy, Iowa State University

Authors

  • Shang Ren

    • Department of Physics and Astronomy, Iowa State University
  • Yang Sun

    • Ames Laboratory
  • Feng Zhang

    • Ames Laboratory
  • Alex Travesset

    • Iowa State University
    • Department of Physics and Astronomy, Iowa State University
  • Cai-Zhuang Wang

    • Ames Laboratory
    • Physics, Iowa State University
  • Kai-Ming Ho

    • Ames Laboratory
    • Iowa State University
    • Department of Physics and Astronomy, Iowa State University