Predictive modeling of self assembly of chromonics materials

Autor:	J. Aguilera, S.-H. Chou, Sanat Mohanty, M. Brostrom
Rok vydání:	2006
Předmět:	Hydrogen bond Chemistry General Chemical Engineering General Chemistry Condensed Matter Physics Molecular dynamics Computational chemistry Chemical physics Modeling and Simulation Chromonic Molecule General Materials Science Self-assembly Information Systems
Zdroj:	Molecular Simulation. 32:1179-1185
ISSN:	1029-0435 0892-7022
DOI:	10.1080/08927020601059919
Popis:	This study identifies mechanisms of self-assembly of a chromonic molecule with interesting self-assembly properties. Results from molecular dynamics (MD) studies used to understand the moieties of the molecule that affect the structure are consistent with experimental observations of these self-assembled structures. Coulombic forces, with significant contributions from π–π interactions drives the self-assembly of this class of materials; hydrogen bond energies are also significant.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c345cf054b9f2416b1ca33a6bb36cd66 https://doi.org/10.1080/08927020601059919 Zobrazit plný text záznamu