Solute Precipitate Nucleation: A Review of Theory and Simulation Advances

Vishal Agarwal, Baron Peters

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter focuses on a frontier for molecular simulation: nucleation of solute precipitates from solution. The chapter refers to simulations of solute precipitate nucleation with a fixed number of solute and solvent molecules simulations of "closed systems". Two simple cases of heterogeneous nucleation are considered: (i) a spherical cap model for nucleation on a hard flat surface and (ii) a lens model for nucleation at fluid-fluid interfaces. Over the decade following the discovery of two'step nucleation, several computational studies have pointed to two'step nucleation as a more general phenomena occurring even at points where there is no metastable fluid-fluid critical point. Rare events simulation methods can relax many of the assumptions made by classical nucleation theory (CNT). The chapter concludes with case studies on laser'induced nucleation, and on nucleation of methane hydrates and calcium carbonate. 2014 by John Wiley & Sons, Inc. All rights reserved.

Original languageEnglish (US)
Title of host publicationAdvances in Chemical Physics
PublisherWiley-Blackwell
Pages97-160
Number of pages64
Volume155
ISBN (Electronic)9781118755815
ISBN (Print)9781118755778
DOIs
StatePublished - Apr 28 2014
Externally publishedYes

Keywords

  • Calcium carbonate
  • Classical nucleation theory (CNT)
  • Laser'induced nucleation
  • Methane hydrates
  • Simulation challenges
  • Solute precipitate nucleation
  • Two'step nucleation theory

ASJC Scopus subject areas

  • Computer Science(all)
  • Bioengineering
  • Chemistry(all)
  • Chemical Engineering(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Engineering(all)
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)

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