Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and Van der Waals forces for polymer-nanotube interfaces are used to invetigate the thermal expansion and diffusion characteristics of carbon nanotube-polyethylene composites. Additions of carbon nanotubes to polymer matrix are found to increase the glass transition temperature Tg, and thermal expansion and diffusion coefficients in the composite above Tg. These findings could have implications in CNT composite processing, coating and painting applications.Comment: 11 pages, 5 figures, recently submitted for publicatio

First Principles Study of Work Functions of Double Wall Carbon Nanotubes

Using first-principles density functional calculations, we investigated work functions (WFs) of thin double-walled nanotubes (DWNTs) with outer tube diameters ranging from 1nm to 1.5nm. The results indicate that work function change within this diameter range can be up to 0.5 eV, even for DWNTs with same outer diameter. This is in contrast with single-walled nanotubes (SWNTs) which show negligible WF change for diameters larger than 1nm. We explain the WF change and related charge redistribution in DWNTs using charge equilibration model (CEM). The predicted work function variation of DWNTs indicates a potential difficulty in their nanoelectronic device applications.Comment: 11 pages, 3 figures, to appear as rapid communication on Physical Review

New methods for the calculation of dynamical properties of many-particle systems

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1994.Includes bibliographical references (p. 136-141).by Kyeongjae Cho.Ph.D

Reversible Anionic Redox Activities in Conventional LiNi1/3 Co1/3 Mn1/3 O2 Cathodes.

Redox reactions of oxygen have been considered critical in controlling the electrochemical properties of lithium-excessive layered-oxide electrodes. However, conventional electrode materials without overlithiation remain the most practical. Typically, cationic redox reactions are believed to dominate the electrochemical processes in conventional electrodes. Herein, we show unambiguous evidence of reversible anionic redox reactions in LiNi1/3 Co1/3 Mn1/3 O2 . The typical involvement of oxygen through hybridization with transition metals is discussed, as well as the intrinsic oxygen redox process at high potentials, which is 75 % reversible during initial cycling and 63 % retained after 10 cycles. Our results clarify the reaction mechanism at high potentials in conventional layered electrodes involving both cationic and anionic reactions and indicate the potential of utilizing reversible oxygen redox reactions in conventional layered oxides for high-capacity lithium-ion batteries

Reversible Superconductivity in Electrochromic Indium-Tin Oxide Films

Transparent conductive indium tin oxide (ITO) thin films, electrochemically intercalated with sodium or other cations, show tunable superconducting transitions with a maximum $T_c$ at 5 K. The transition temperature and the density of states, $D(E_F)$ (extracted from the measured Pauli susceptibility $\chi_p$ exhibit the same dome shaped behavior as a function of electron density. Optimally intercalated samples have an upper critical field $\approx 4$ T and $\Delta/{k_BT_c} \approx 2.0$. Accompanying the development of superconductivity, the films show a reversible electrochromic change from transparent to colored and are partially transparent (orange) at the peak of the superconducting dome. This reversible intercalation of alkali and alkali earth ions into thin ITO films opens diverse opportunities for tunable, optically transparent superconductors