Thermal Stability of Metallic Single-Walled Carbon Nanotubes: An O(N) Tight-Binding Molecular Dynamics Simulation Study

Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction. Velocity Verlet algorithm along with the canonical ensemble molecular dynamics (NVT) is used to simulate the tubes at the targeted temperatures. The effects of slow and rapid temperature increases on the physical characteristics, structural stability and the energetics of the tube are investigated and compared. Simulations are carried out starting from room temperature and the temperature is raised in steps of 300K. Stability of the simulated metallic SWCNT is examined at each step before it is heated to higher temperatures. First indication of structural deformation is observed at 600K. For higher heat treatments the deformations are more pronounced and the bond breaking temperature is reached around 2500K. Gradual (slow) heating and thermal equilibrium (fast heating) methods give the value of radial thermal expansion coefficient in the temperature range between 300K-600K as 0.31x10^{-5}(1/K) and 0.089x10^{-5}(1/K), respectively. After 600K, both methods give the same value of 0.089x10^{-5}(1/K). The ratio of the total energy per atom with respect to temperature is found to be 3x10^{-4} eV/K

Genomic survey of the non-cultivatable opportunistic human pathogen, Enterocytozoon bieneusi

© 2009 The Authors. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in PLoS Pathogens 5 (2009): e1000261, doi:10.1371/journal.ppat.1000261.Enterocytozoon bieneusi is the most common microsporidian associated with human disease, particularly in the immunocompromised population. In the setting of HIV infection, it is associated with diarrhea and wasting syndrome. Like all microsporidia, E. bieneusi is an obligate, intracellular parasite, but unlike others, it is in direct contact with the host cell cytoplasm. Studies of E. bieneusi have been greatly limited due to the absence of genomic data and lack of a robust cultivation system. Here, we present the first large-scale genomic dataset for E. bieneusi. Approximately 3.86 Mb of unique sequence was generated by paired end Sanger sequencing, representing about 64% of the estimated 6 Mb genome. A total of 3,804 genes were identified in E. bieneusi, of which 1,702 encode proteins with assigned functions. Of these, 653 are homologs of Encephalitozoon cuniculi proteins. Only one E. bieneusi protein with assigned function had no E. cuniculi homolog. The shared proteins were, in general, evenly distributed among the functional categories, with the exception of a dearth of genes encoding proteins associated with pathways for fatty acid and core carbon metabolism. Short intergenic regions, high gene density, and shortened protein-coding sequences were observed in the E. bieneusi genome, all traits consistent with genomic compaction. Our findings suggest that E. bieneusi is a likely model for extreme genome reduction and host dependence.This research was supported by National Institutes of Health (NIH) grants R21 AI064118 (DEA) and R21 AI52792 (ST). HGM was supported in part by NIH contracts HHSN266200400041C and HHSN2662004037C (Bioinformatics Resource Centers) and by the G. Unger Vetlesen Foundation

C-13 NMR evidence for dynamics of nanotubes in ropes

We report on C-13 nuclear magnetic resonance from 10 up to 350 K on single wall carbon nanotubes. The magic angle spinning NMR spectrum shows one isotropic line at 126 ppm and the static spectrum a powder pattern typical for a curved graphene sheet. The T dependence of the spin-lattice relaxation rate T-1(-1) reveals an unusual phenomenon which could be explained by thermally activated small amplitude motion (SAM) of the nanotubes. If above 170 K, diffusion of twistons might be responsible for the local SAM of the C-13 sites, below this transition temperature frozen in twistons could appear with an orientational order of the nanotubes in the ropes