Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

Journal of Chemical Physics

Volumn 136, Issue 11, 2012, Pages

  Kaushik, Ananth P ^a   Clancy, Paulette ^a  

^a Cornell University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL CHAIN; ALL-ATOM MODEL; CAPPING LIGANDS; COARSE GRAINED MODELS; COARSE GRAINING; FUTURE MODELS; IN-VACUUM; INTERMOLECULAR POTENTIAL MODELS; MOLECULAR DYNAMICS SIMULATIONS; REFERENCE STANDARD; SELF ASSEMBLY PROCESS; SINGLE NANOCRYSTALS; SYSTEM SIZE; UNIFORM DISTRIBUTION; UNIT CELLS; UNITED ATOMS;

ATOMS; CONFORMATIONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NANOCRYSTALS; SUPERLATTICES;

LIGANDS;

EID: 84859245867     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3689973     Document Type: Article

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59. See supplementary material at http://dx.doi.org/10.1063/1.3689973 E-JCPSA6-136-045209 for some figures of isolated nanocrystals with ligands grafted on at different grafting densities as well as some plots of the variation of interaction energy between two nanocrystals as a function of ligand grafting density and ligand length. The supplemenary material provides some experimental data from differential scanning calorimetry to investigate ligand bundling. The tables containing the force field parameters for the OPLS UA model (Ref.) as well as the Paul et al. UA model (Ref.) are also provided.