Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)
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, me...
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MDPI AG
2010-01-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | http://www.mdpi.com/1422-0067/11/1/288/ |
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doaj-b2f7e836fbbc484fbd5723419fe9a16e2020-11-24T23:58:13ZengMDPI AGInternational Journal of Molecular Sciences1422-00672010-01-0111128830310.3390/ijms11010288Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)Yong XueG. Ali MansooriWe 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. http://www.mdpi.com/1422-0067/11/1/288/adamantaneamantadinedensity functional theorydiamantanediamondoidsMD simulationmemantinenanotechnologyRDFrimantadineself-assemblysimulation annealingstructure factor |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Yong Xue G. Ali Mansoori |
| spellingShingle |
Yong Xue G. Ali Mansoori Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) International Journal of Molecular Sciences adamantane amantadine density functional theory diamantane diamondoids MD simulation memantine nanotechnology RDF rimantadine self-assembly simulation annealing structure factor |
| author_facet |
Yong Xue G. Ali Mansoori |
| author_sort |
Yong Xue |
| title |
Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) |
| title_short |
Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) |
| title_full |
Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) |
| title_fullStr |
Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) |
| title_full_unstemmed |
Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations) |
| title_sort |
self-assembly of diamondoid molecules and derivatives (md simulations and dft calculations) |
| publisher |
MDPI AG |
| series |
International Journal of Molecular Sciences |
| issn |
1422-0067 |
| publishDate |
2010-01-01 |
| description |
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. |
| topic |
adamantane amantadine density functional theory diamantane diamondoids MD simulation memantine nanotechnology RDF rimantadine self-assembly simulation annealing structure factor |
| url |
http://www.mdpi.com/1422-0067/11/1/288/ |
| work_keys_str_mv |
AT yongxue selfassemblyofdiamondoidmoleculesandderivativesmdsimulationsanddftcalculations AT galimansoori selfassemblyofdiamondoidmoleculesandderivativesmdsimulationsanddftcalculations |
| _version_ |
1725451079003406336 |