Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs

Louis A. Clark, Shaji Chempath, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

Molecular simulations of chiral molecules in porous heterochiral materials were performed to investigate fundamental adsorption properties and possibilities for production of homochiral porous solids. Zeolite BEA polymorph A and zeotype UCSB-7K each provide separated pores of opposite chirality. Single enantiomer and racemic mixture adsorption results are presented and indicate that significant equilibrium enantiomeric excesses of 40-70% in UCSB-7K and 10% in BEA can be achieved. Larger, better-fitting molecules display higher enantiomeric excesses. For dimethylallene, which moves on molecular dynamics time scales in UCSB-7K, self-diffusivities vary by almost an order of magnitude between the two opposite-handed UCSB-7K pores for a given enantiomer. The predicted properties indicate that equilibrium and nonequilibrium strategies using related homochiral materials for separations may be successful. To this end, a discussion of strategies for selectively blocking pores of one chirality on the basis of enantiomer segregation is provided.

Original languageEnglish (US)
Pages (from-to)2267-2272
Number of pages6
JournalLangmuir
Volume21
Issue number6
DOIs
StatePublished - Mar 15 2005

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

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