Int. J. Mol. Sci. 2010, 11(1), 288-303; doi:10.3390/ijms11010288
Article

Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)

1email and 2,* email
Received: 7 December 2009; in revised form: 10 January 2010 / Accepted: 17 January 2010 / Published: 21 January 2010
(This article belongs to the Special Issue Molecular Self-Assembly)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, memantine and rimantadine) and two artificial molecules (ADM•Na and DIM•Na) are studied separately in 125-molecule simulation systems. We performed DFT calculations to optimize their molecular geometries and obtained atomic electronic charges for the corresponding MD simulation, by which we predicted self-assembly structures and simulation trajectories for the seven different diamondoids and derivatives. Our radial distribution function and structure factor studies showed clear phase transitions and self-assemblies for the seven diamondoids and derivatives.
Keywords: adamantane; amantadine; density functional theory; diamantane; diamondoids; MD simulation; memantine; nanotechnology; RDF; rimantadine; self-assembly; simulation annealing; structure factor
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MDPI and ACS Style

Xue, Y.; Mansoori, G.A. Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations). Int. J. Mol. Sci. 2010, 11, 288-303.

AMA Style

Xue Y, Mansoori GA. Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations). International Journal of Molecular Sciences. 2010; 11(1):288-303.

Chicago/Turabian Style

Xue, Yong; Mansoori, G. Ali. 2010. "Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)." Int. J. Mol. Sci. 11, no. 1: 288-303.


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