Phase transition study of confined water molecules inside carbon nanotubes: Hierarchical multiscale method from molecular dynamics simulation to ab initio calculation

Journal of Molecular Graphics and Modelling

Volumn 38, Issue , 2012, Pages 40-49

  Javadian, Soheila ^a   Taghavi, Fariba ^a   Yari, Faramarz ^b   Hashemianzadeh, Seyed Majid ^c  

^a TARBIAT MODARES UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Iran)

Author keywords

Confined water; Ice nanotubes (ice NTs); Molecular dynamics (MD) simulation; Natural bond orbital (NBO); Nuclear quadrupole resonance (NQR); Phase transition

Indexed keywords

AB INITIO CALCULATIONS; CONFINED WATER; DENSITY FUNCTIONAL THEORIES (DFT); EFG TENSORS; HEXAGONAL ICE; ICE NANOTUBES; INTERMOLECULAR CHARGE TRANSFER; INTERMOLECULAR HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FRAME; MULTI-SCALE MODELING; MULTISCALE METHOD; NANO SCALE; NANO-SCALE CONFINEMENTS; NANOSCALE STRUCTURE; NATURAL BOND ORBITAL; NATURAL BOND ORBITAL ANALYSIS; OXYGEN ATOM; TEMPERATURE DEPENDENT; TRANSITION PHENOMENON; WATER CLUSTER; WATER MOLECULE;

CHARGE TRANSFER; CONFINED FLOW; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULES; NANOTECHNOLOGY; NANOTUBES; NUCLEAR QUADRUPOLE RESONANCE; PHASE BEHAVIOR; PHASE TRANSITIONS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

ICE;

CARBON NANOTUBE; ICE; SINGLE WALLED NANOTUBE; WATER;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRONICS; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR QUADRUPOLE RESONANCE; PHASE TRANSITION; PRIORITY JOURNAL; TEMPERATURE;

ELECTRONS; HYDROGEN; HYDROGEN BONDING; ICE; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON; OXYGEN; PHASE TRANSITION; QUANTUM THEORY; STATIC ELECTRICITY; TEMPERATURE; WATER;

EID: 84867471058     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.05.009     Document Type: Article

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