Next Article in Journal
Melatonin and Structurally-Related Compounds Protect Synaptosomal Membranes from Free Radical Damage
Next Article in Special Issue
Lipid Vesicle Aggregation Induced by Cooling
Previous Article in Journal
Molecular Mechanisms of Microcystin Toxicity in Animal Cells
Previous Article in Special Issue
Characterization and Purification of Polydisperse Reconstituted Lipoproteins and Nanolipoprotein Particles
Article Menu

Export Article

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

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

1
Department of Physics, University of Illinois at Chicago, Chicago, IL 60607-7052, USA
2
Departments of BioEngineering, Chemical Engineering and Physics, University of Illinois at Chicago, Chicago, IL 60607-7052, USA
*
Author to whom correspondence should be addressed.
Received: 7 December 2009 / Revised: 10 January 2010 / Accepted: 17 January 2010 / Published: 21 January 2010
(This article belongs to the Special Issue Molecular Self-Assembly)

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 adamantane; amantadine; density functional theory; diamantane; diamondoids; MD simulation; memantine; nanotechnology; RDF; rimantadine; self-assembly; simulation annealing; structure factor
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top