Luca Sironi

Introduction Click to copy section linkSection link copied! How small could a molecular crystal be? This is the crystallographic version of the heap paradox by Eubulides of Miletus, who in the fourth century B.C., noticed that a single grain of sand could not be considered a heap and wondered how many grains would need to be put together to form one. The heap paradox has profound implications for understanding the behavior of matter at the molecular scale.

Special Issue Published as part of Crystal Growth & Design special issue “Structure-Function Relationships in Molecular Crystals”. 1. Introduction Click to copy section linkSection link copied! The quest to predict the three-dimensional arrangement of molecules within a crystal lattice, starting solely from the chemical structure of a compound, stands out as one of the grand challenges in modern chemistry and materials science.

Molecular Dynamics Investigation of Benzoic Acid in Confined Spaces Classical Molecular Dynamics simulations are carried out to investigate the aggregation of supercooled benzoic acid in confined spaces. Nanocavities, nanotubes and nanolayers are defined by restricting the periodicity of the simulation to zero, one or two dimensions, with boundaries set by adjustable, general, and computationally cheap van der Waals barriers. The effect of different confinement geometries is explored.