Towards fully ab initio simulation of atmospheric aerosol nucleation

HIGHLIGHTS

• who: Shuai Jiang from the (UNIVERSITY) have published the Article: Towards fully ab initio simulation of atmospheric aerosol nucleation, in the Journal: (JOURNAL) of 29/09/2022
• what: The authors propose a general workflow that is also applicable to other systems to train an accurate reactive FF based on a deep neural_network (DNN) and further bridge DNN-FF-based molecular dynamics (MD) with a cluster kinetics model based on Poisson distributions of reactive events to overcome the high computational costs of direct MD. The authors propose a general workflow to drive the aerosol nucleation simulation . . .
  

   

  

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