Molecular Modeling on the Role of Local Concentration in the Crystallization of l -Methionine from Aqueous Solution
| Autor: | Allan S. Myerson, Kee-Kahb Koo, Hong-Min Shim |
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| Rok vydání: | 2016 |
| Předmět: |
Work (thermodynamics)
Aqueous solution Molecular model Chemistry Hydrogen bond 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences law.invention Crystal Crystallography symbols.namesake law symbols Molecule General Materials Science Crystallization van der Waals force 0210 nano-technology |
| Zdroj: | Crystal Growth & Design. 16:3454-3464 |
| ISSN: | 1528-7505 1528-7483 |
| DOI: | 10.1021/acs.cgd.6b00418 |
| Popis: | In the present work, the importance of local concentration of the growth of l-methionine (l-Met) was explored by the spiral growth model and interfacial structure (IS) analysis. The spiral growth model shows that the decrease in the local concentration of growth units at crystal faces plays a key role in an appearance of thin hexagonal plate-like morphology of l-Met crystals from water. The (001)_2 layer with hydrogen bonds on its under surface was found to require a relatively large amount of energy for detachment of growth units from kink sites. This situation results in lower local concentration and leads to the decrease in net flux of solute molecules at kink sites compared with the (001)_1 layer interacting with its under surface by van der Waals force. Furthermore, the interfacial structure analysis provides important information on the growth of l-Met. Hydrophilic NH3+ and COO– groups of l-Met on the (001)_1 surface were found to have a tendency to form hydrogen bonding with water, and thus l-Met m... |
| Databáze: | OpenAIRE |
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