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Author Sahu, Pooja ♦ Ali, Sk. M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CARBON NANOTUBES ♦ COMPARATIVE EVALUATIONS ♦ COMPUTERIZED SIMULATION ♦ CORRELATION FUNCTIONS ♦ CORRELATIONS ♦ DIPOLE MOMENTS ♦ ELECTROSTATICS ♦ ENTROPY ♦ HYDROGEN ♦ LIMITING VALUES ♦ MOLECULES ♦ ROTATION ♦ WATER
Abstract Water in nanotube exhibits remarkably different properties from the bulk phase, which can be exploited in various nanoconfinement based technologies. The properties of water within nanotube can be further tuned by varying the nanotube electrostatics and functionalization of nanotube ends. Here, therefore, we investigate the effect of quantum partial charges and carbon nanotube (CNT) termination in terms of associated entropic forces. An attempt has been made to correlate the entropic forces with various dynamical and structural properties. The simulated structural features are consistent with general theoretical aspects, in which the interfacial water molecules at H terminated CNT are found to be distributed in a different way as compared to other CNTs. The rotational entropy components for different cases of CNTs are well corroborated by the decay time of hydrogen bond (HB) correlation functions. A part of this event has been explained in terms of orientation of water molecules in the chain, i.e., the change in direction of dipole moment of water molecules in the chain and it has been revealed that the HBs of CNT confined water molecules show long preserving correlation if their rotations inside CNT are restricted. Furthermore, the translational entropy components are rationally integrated with the differing degree of translational constraints, added by the CNTs. To the best of our information, perhaps this is the first study where the thermodynamic effects introduced by H-termination and induced dipole of CNT have been investigated. Additionally, we present a bridge relation between “translational diffusivity and configurational entropy” for water transport from bulk phase to inside CNTs.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 18


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