2017
DOI: 10.1021/acs.jpcb.7b02230
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Monte Carlo Simulations of the Uptake of Chiral Compounds on Solid Surfaces

Abstract: A Monte Carlo algorithm was developed and used to describe and explain previous experimental results associated with the kinetics of the uptake of chiral molecules on solid surfaces. The specific system simulated in this study is the adsorption of propylene oxide (PO) on Pt(111) surfaces. The surface was represented by a square lattice, and the time evolution of the adsorption, starting from a clean surface, was simulated via a number of sequential events chosen using a stochastic approach based on the so-call… Show more

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Cited by 2 publications
(1 citation statement)
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“…The key point of this work is that symmetry breaking to yield an enantiomerically pure monolayer from a racemic mixture on an achiral surface can occur as the result of a reversible thermodynamic process. Chiral amplification has also been observed during adsorption of prochiral propylene on an achiral Pt(111) surface [14,15]. However, that surface was first seeded with low coverages of chiral R-or S-propylene oxide, rendering the adsorbing surface chiral prior to exposure and adsorption of the propylene.…”
Section: Implications Of the 2d Ising Model For Enantiomer And Prochi...mentioning
confidence: 99%
“…The key point of this work is that symmetry breaking to yield an enantiomerically pure monolayer from a racemic mixture on an achiral surface can occur as the result of a reversible thermodynamic process. Chiral amplification has also been observed during adsorption of prochiral propylene on an achiral Pt(111) surface [14,15]. However, that surface was first seeded with low coverages of chiral R-or S-propylene oxide, rendering the adsorbing surface chiral prior to exposure and adsorption of the propylene.…”
Section: Implications Of the 2d Ising Model For Enantiomer And Prochi...mentioning
confidence: 99%