Packing Molecules and Ions into Crystals
It is a matter of great interest and significance to be able to predict the packing of molecules, especially of flexible molecules, and of ions into crystals. Packing may affect physical properties such as rate of solution, hardness, crystal shape, and so forth; these properties may be of crucial consequence in chemical reactivity and pharmacological activity.
The first attempts at packing predictions (due to Kitaigorodskii) relied on general considerations regarding the overall shapes and volumes of the molecules to be packed. Presently, work is proceeding by using force fields to describe the details of species interactions, and minimizing the resultant energy. Sophisticated minimization procedures are needed to overcome the “multiple minimum” problem. Procedures for these packing calculations will be described, and successes and failures thereof noted.
KeywordsForce Field Molecular Crystal Local Energy Minimum Flexible Molecule Potential Energy Hypersurface
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