Informational approach to self-assembling aggregation of colloidal nanoparticles

Beznosyuk, S. А.; Lerh, Ya. V.; Zhukovsky, T.M.; Zhukovsky, M.S.

doi:10.1016/j.msec.2008.07.037

Cited by 9 publications

(1 citation statement)

References 8 publications

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“…Nevertheless, the MC simulation can use the force field scheme to describe the total energy of the system. These computational techniques are now used in various fields of research, such as carbon nanotubes channels [5][6][7], organic crystal packing, selfassembly monolayers (SAMs) [8][9][10][11], metal-organic frameworks (MOFs) [12][13][14][15], organoclay on inorganic crystalline [16][17][18][19], and colloidal nanoparticles aggregation [20,21]. The theoretical research on self-assembly mainly involves two factors, i.e., the driving interaction forces and spatial constraint.…”

Section: Self-assembly In Organic Materialsmentioning

confidence: 99%

Theoretical study on self-assembly in organic materials

Chen

Meng

et al. 2009

Front. Chem. China

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Theoretical work related to the self-assembly of organic materials was dealt with, and the various mechanisms leading to self-assembly, such as transition metal mediated self-assembly, constraint induced self-assembly, covalent bond based self-assembly and van der Waals interaction driven self-assembly, etc., were discussed. The formation of ordered structures could be attributed to the competition between short range attractive forces and long-range repulsion, which was arising from dipole interaction or may result from a different mechanism based on a purely repulsive isotropic short-range pair potential with two characteristic length scales. Such mechanism could be exploited in the study of self-assembly process. First principles SAPT(DFT) interaction energy calculations, combined with the WilliamsStone-Misquitta method, offer the ability to improve the molecular dynamics (MD) accuracy which could in turn be used in the prediction of crystal structures and selfassembly tendency. The combination of experimental and theoretical studies could open new breakthroughs over the design, synthesis, and characterization of selfassembled materials.

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