Chiral segregation in three microscopic statistical-mechanical models

Medved, Igor; Trník, Anton; Huckaby, Dale A.

doi:10.1103/physreve.80.011601

Cited by 12 publications

(16 citation statements)

References 15 publications

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“…To explore chiral ordering in adsorbed phases different theoretical methods have been used including Monte Carlo (MC) (Popa and Paci 2013;Perusquía et al 2005;Martí-nez-González et al 2014;Paci et al 2007) simulations and statistical-mechanical calculations (Medved' et al 2009(Medved' et al , 2010(Medved' et al , 2015. In this work we rely on the first method and build a MC model of the surface-confined self-assembly of simple five-membered prochiral molecules.…”

Section: Simulationsmentioning

confidence: 99%

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Woszczyk

Szabelski

2015

Adsorption

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Patterning of solid surfaces with organic molecules has been recognized as a promising method to create functional 2D matrices with tunable structure and properties. In this work we use the lattice Monte Carlo simulations to study chiral pattern formation in adsorbed systems comprising simple molecular building blocks differing in shape. To that end we consider five-membered rigid isomers whose composite segments can occupy vertices of a triangular lattice and interact with short-range (nearest neighbors) forces. Our main focus is on those molecules which are prochiral, that is they can adopt mirror-image planar configurations when adsorbed. Moreover, the effect of orientational in-plane confinement of the molecules, which reflects their coupling with an external directional field, on the structure formation and chiral resolution in 2D is explored. The obtained results demonstrate that the confinement imposed on the surface enantiomers can induce their resolution and formation of extended homochiral domains. However, it is also shown that for certain molecular shapes the confinement can produce mixed racemic crystals instead of the homochiral assemblies. The insights from our simulation studies can be helpful in preliminary screening of molecular libraries to select optimal building blocks able to self-assembly into chiral 2D patterns with predefined architecture.

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Section: Simulationsmentioning

confidence: 99%

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Woszczyk

Szabelski

2015

Adsorption

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“…In order to understand and predict the chiral separation in adsorbed overlayers, one can use theoretical methods such as the Monte Carlo (MC) simulation method. MC simulations have been performed for a variety of simplified molecular chiral structures adsorbed on energetically homogeneous surfaces, including bent needles [5], tripods [6] and other polyatomic molecules [7,8]. These studies have demonstrated that the main effect on the chiral separation exert: density of the adsorbate [9], geometry of the molecules and intermolecular interactions.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the Separation of Enantiomers in Adsorbed Overlayers: A Monte Carlo Study

Woszczyk¹,

Szabelski²

2014

Annales UMCS, Chemia

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a ola_w@vega.umcs.lublin.pl b szabla@vega.umcs.lublin.plThe influence of external factors on the chiral resolution of enantiomers in adsorbed overlayes has been especially interesting form the perspective of creation of chiral surfaces. Chiral segregation of this type can be induced or enhanced, for example, by an external unidirectional fields such as magnetic or electric field. To explore the effect of an external field on the 2D chiral resolution of model enentiomers we performed cannonical Monte Carlo simulations on a square lattice of equivalent adsorption sites. The adsorbed molecules which are sensitive to the external field, were assumed to consist of four identical segments and they were able to adopt four possible orientations on a square lattice. Shortrange segment-segment interactions limited to the nearest neighbours on the lattice were allowed to account for the intermolecular interactions. The calculations were performed for two exemplary molecular structures and the strength of the external field was gradually increased in each case. The preliminary results described herein demonstrate that continuously changed external fields can induce chiral resolution of enantiomers of appropriate geometry. The insights from this study can be useful in developing strategies for 2D chiral separations in which external stimuli are used.

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“…Recently, they studied the chiral separation of the Andelman de Gennes 7 model adsorbed to a lattice using different kinds of interactions, including van der Waals and electrostatics, 12 and different ranges of interactions. 13 In both cases, they obtained chiral separation under specific conditions.…”

Section: Introductionmentioning

confidence: 99%

Spontaneous chiral resolution in two-dimensional systems of patchy particles

Martínez‐González

Chapela

Quintana-H

2014

The Journal of Chemical Physics

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Short ranged potentials and their anisotropy produce spontaneous chiral resolution in a two dimensional model of patchy particles introduced in this paper. This model could represent an equimolar binary mixture (racemic mixture) of two kinds of chiral molecules (enantiomers) adsorbed to a bi-dimensional domain where only lateral short ranged interactions are present. Most racemic mixtures undergo chiral resolution due to their spatial anisotropy, the combined effect of long range forces and the thermodynamic conditions. The patchy particles are modeled as a hard disk and four different bonding sites located to produce chirality. Phase behavior and structural properties are analysed using Discontinuous Molecular Dynamics in the canonical ensemble. When the four patchy particles are separated by the angles {60°, 120°, 60°, 120°}, spontaneous chiral resolution is produced, given by the formation of homochiral clusters, if started from the corresponding racemic mixture. Gel behavior is also obtained in all the systems for low temperatures and low densities.

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Chiral segregation in three microscopic statistical-mechanical models

Cited by 12 publications

References 15 publications

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Creation of chiral adsorbed structures using external inputs: results from lattice Monte Carlo simulations

Enhancing the Separation of Enantiomers in Adsorbed Overlayers: A Monte Carlo Study

Spontaneous chiral resolution in two-dimensional systems of patchy particles

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