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A system's van der Waals–London dispersion interactions are often ignored, poorly understood, or crudely approximated, despite their importance in determining the intrinsic properties and intermolecular forces present in a given system. There are several key barriers that contribute to this issue: 1) lack of the required full spectral optical properties, 2) lack of the proper geometrical formulation to give meaningful results, and 3) a perception that a full van der Waals–London dispersion calculation is somehow unwieldy or difficult to understand conceptually. However, the physical origin of the fundamental interactions for carbon nanotube systems can now be readily understood due to recent developments which have filled in the missing pieces and provided a complete conceptual framework. Specifically, our understanding is enhanced through a combination of a robust, ab-initio method to obtain optically anisotropic properties out to 30 electron Volts, proper extensions to the Lifshitz's formulations to include optical anisotropy with increasingly complex geometries, and a proper methodology for employing optical mixing rules to address multi-body and multi-component structures. Here we review this new framework to help end-users understand these interactions, with the goal of better system design and experimental prediction. Numerous examples are provided to show the impact of a material's intrinsic geometry, including optical anisotropy as a function of that geometry, and the effect of the size of the nanotube core and surfactant material present on its surface. We'll also introduce some new examples of how known trends in optical properties as a function of [n, m] can result in van der Waals interactions as a function of nanotube classification, radius, and other parameters. The concepts and framework presented are not limited to the nanotube community, and can be equally applied to other nanoscale or even biological systems.

Van der Waals-London dispersion interaction framework for experimentally realistic carbon nanotube systems