A dimension map for molecular aggregates |
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| Affiliation: | 1. Research Center for Solar Energy Chemistry, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan;2. Department of Bioinformatics, College of Life Sciences, Ritsumeikan University, 1-1-1 Nojihigashi, Kusatsu, Shiga 525-8577, Japan;3. Environmental and Materials Chemistry Course, Osaka Prefecture University College of Technology, 26-12 Saiwai, Neyagawa, Osaka 572-8572, Japan;1. Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey;2. Department of Polymer Engineering, Karabuk University, 78050 Karabuk, Turkey;3. Instituto de Estructura de la Materia, IEM-CSIC, Serrano 123, 28006 Madrid, Spain;4. Unidad Asociada Química Física UCM/IEM-CSIC, Departamento de Química Física I, Universidad Complutense, 28040 Madrid, Spain |
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| Abstract: | A pair of gyradius ratios, defined from the principal radii of gyration, are used to generate a dimension map that describes the geometry of molecular aggregates in water and in organic solvents. Molecular dynamics simulations were performed on the aggregation of representative biomolecules and polyaromatic compounds to demonstrate application of the dimension map. It was shown that molecular aggregate data on the dimension map were bounded by two boundary curves, and that the map could be separated into three regions representing three groups of structures: one-dimensional rod-like structures; two-dimensional planar structures or short-cylinder-like structures; and three-dimensional sphere-like structures. Examining the location of the aggregates on the dimension map and how the location changes with solvent type and solute material parameter provides a simple yet effective way to infer the aggregation manner and to study solubility and mechanism of aggregation. |
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| Keywords: | Gyradius ratios Dimension map Molecular aggregates Aggregation manner Solubility Aggregation mechanism |
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