PNAS Plus Significance Statements Molecular-dynamics simulations of urea nucleation from aqueous solution

نویسندگان

  • Matteo Salvalaglio
  • Claudio Perego
  • Federico Giberti
  • Marco Mazzotti
  • Michele Parrinello
  • Michael J. Ellwood
  • David A. Hutchins
  • Maeve C. Lohan
  • Angela Milne
  • Philipp Nasemann
  • Scott D. Nodder
  • Sylvia G. Sander
  • Robert Strzepek
  • Steven W. Wilhelm
  • Jing Li
  • Alfredo Csibi
  • Sun Yang
  • Gregory R. Hoffman
  • Chenggang Li
  • Erik Zhang
  • Jane J. Yu
چکیده

Nucleation from solution is a ubiquitous process that plays important roles in physics, chemistry, engineering, and material science. Despite its importance, nucleation is far from being completely understood. In this work (pp. E6–E14), we combine advanced molecular-dynamics simulation techniques and theory to provide a description of urea nucleation from aqueous solution. In particular, our analysis shows that a two-step nucleation mechanism is favorable and that two polymorphs are seen to compete in the early stages of the nucleation process. In our analysis, we have derived and validated a theoretical correction to finite-size effects to compute free-energy profiles in the limit of a macroscopic system at constant supersaturation.

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تاریخ انتشار 2014