In silico crystal growth rate prediction for NaCl from aqueous solution

Mark N. Joswiak, Baron Peters, Michael F. Doherty

Research output: Contribution to journalArticlepeer-review

Abstract

The prediction of crystal growth rates from solution is a longstanding challenge and paramount opportunity for pharmaceuticals, materials science, biominer-alization, and beyond. This work overcomes the key obstacle by calculating solute attachment rates to the crystal surface via atomistic simulations and rare-event methods. These rates are combined with the multiscale spiral growth model to produce the first parameter-free in silico crystal growth rate predictions. Our results are in excellent agreement with experimental measurements for sodium chloride grown from aqueous solution.

Original languageEnglish (US)
Pages (from-to)6302-6306
Number of pages5
JournalCrystal Growth and Design
Volume18
Issue number10
DOIs
StatePublished - Oct 3 2018
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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