Excluded area computations for non-convex molecules

Author: Rosso, Riccardo¹

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2487-2506(20)

Publisher: Taylor and Francis Ltd

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Abstract:

By using methods of computer-aided geometric design (CAGD), we compute explicitly the excluded area for a pair of non-convex molecules obtained by moving a disc of radius h on a circular arc of radius R and amplitude 2α: they are referred to as boomerangs or horseshoes, depending on the value of α. As a result, the excluded area always attains its absolute minimum when the molecules are antiparallel, instead of parallel, a feature that makes them a good candidate to study shape polarity effects in steric interactions. Although the excluded area is in general a rather complicated function of the relative orientation, with α and η ≔ h/R acting as parameters, when η << 1 a remarkably simple formula is obtained. In this limit, the anisotropic part of the excluded area is independent of η.

Keywords: excluded area; steric interactions; convolution curve; Minkowski sum

Document Type: Research article

DOI: 10.1080/00268970802575556

Affiliations: 1: Dipartimento di Matematica and CNISM, Universita di Pavia, Pavia, Italy

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