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From Molecules to Crystals: A Microscopic Overview

By: Carlos Bernardes
From: Centro de Química Estrutural, Institute of Molecular Sciences, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal
At: 8.2.10
[2022-03-31] 11:00

Crystallization from solution is one of the most important methods to purify and obtain crystalline materials. Even so, our current knowledge of how molecules assemble in solution to give a crystal is still incipient. Understanding how this process occurs is not only a fundamental scientific question but also a matter of technological interest. In fact, the control of the molecular packing, morphology, and size distribution of precipitated materials is critical for many industries (e.g., pharmaceuticals, dyes, and explosives), as it impacts the properties of the produced materials.

In this communication, different aspects of the crystallization process will be discussed based on molecular dynamics simulation studies. For this, an overview of the strengths and challenges of the use of this methodology to study this process will be presented.