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

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Woszczyk A., Szabelski P.
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The 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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Two-Dimensional Structures Composed of Cross-Shaped Molecules Adsorbed on Solid Surfaces – a Computational Model

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Kasperski A., Szabelski P.
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The ability of simple molecular building blocks to form extended ordered patterns by adsorption and self-assembly on solid substrates is an advantageous property that has been widely used to create nanostructured surfaces. In this contribution we demonstrate how the lattice Monte Carlo simulation method can be used to predict morphology of adsorbed overlayers comprising simple functional cross-shaped molecules resembling phthalocyanines and porphyrins. In particular, we focus on the influence of the distribution of active interaction centers within a model crossshaped molecule on the structure of the resulting molecular networks. Additionally, we investigate how using racemic mixtures of input prochiral molecules affects the chirality and porosity of the corresponding ordered patters. The obtained results show that suitable manipulation of the chemistry of cross-shaped building block allows for the controlled creation of largely diversified molecular porous networks.
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