Computational predictions turning the isomers of alanine to generate distinct morphs of free-flowing salt crystals
| Autor: | Vinayak Hingu, Mrinal Kanti Si, Sumit Kumar Pramanik, Bishwajit Ganguly |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Alanine
chemistry.chemical_classification Materials science Morphology (linguistics) 010405 organic chemistry General Physics and Astronomy Salt (chemistry) 010402 general chemistry 01 natural sciences 0104 chemical sciences Rhombic dodecahedron Crystallography Octahedron chemistry Yield (chemistry) Physical and Theoretical Chemistry Complex problems |
| Zdroj: | Physical Chemistry Chemical Physics. 20:17125-17131 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp01697f |
| Popis: | The morphology of salt crystals has been an active area of research for decades and remains largely empirical. This study reveals the computational modeling guides to arrive at the correct answer, even for complex problems, such as the morphology of salt crystals with additives. There is no report on the two different morphologies of rock-salt crystals with two isomers of a single additive. Alanine isomers (α- and β-) can induce octahedron and rhombic dodecahedron morphologies in salt crystals. The computational study demonstrated that α-alanine preferentially interacts with {111} and β-alanine with {110} planes to yield such morphologies. The change in morphology with alanine can greatly influence the problem of the free-flowing issue of salt crystals. |
| Databáze: | OpenAIRE |
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