119 research outputs found
H2 in the interstitial channels of nanotube bundles
The equation of state of H2 adsorbed in the interstitial channels of a carbon
nanotube bundle has been calculated using the diffusion Monte Carlo method. The
possibility of a lattice dilation, induced by H2 adsorption, has been analyzed
by modeling the cohesion energy of the bundle. The influence of factors like
the interatomic potentials, the nanotube radius and the geometry of the channel
on the bundle swelling is systematically analyzed. The most critical input is
proved to be the C-H2 potential. Using the same model than in planar graphite,
which is expected to be also accurate in nanotubes, the dilation is observed to
be smaller than in previous estimations or even inexistent. H2 is highly
unidimensional near the equilibrium density, the radial degree of freedom
appearing progressively at higher densities.Comment: Accepted for publication in PR
Isotopic and spin selectivity of H_2 adsorbed in bundles of carbon nanotubes
Due to its large surface area and strongly attractive potential, a bundle of
carbon nanotubes is an ideal substrate material for gas storage. In addition,
adsorption in nanotubes can be exploited in order to separate the components of
a mixture. In this paper, we investigate the preferential adsorption of D_2
versus H_2(isotope selectivity) and of ortho versus para(spin selectivity)
molecules confined in the one-dimensional grooves and interstitial channels of
carbon nanotube bundles. We perform selectivity calculations in the low
coverage regime, neglecting interactions between adsorbate molecules. We find
substantial spin selectivity for a range of temperatures up to 100 K, and even
greater isotope selectivity for an extended range of temperatures,up to 300 K.
This isotope selectivity is consistent with recent experimental data, which
exhibit a large difference between the isosteric heats of D_2 and H_2 adsorbed
in these bundles.Comment: Paper submitted to Phys.Rev. B; 17 pages, 2 tables, 6 figure
Dimensional Crossover of Dilute Neon inside Infinitely Long Single-Walled Carbon Nanotubes Viewed from Specific Heats
A simple formula for coordinates of carbon atoms in a unit cell of a
single-walled nanotube (SWNT) is presented and the potential of neon (Ne)
inside an infinitely long SWNT is analytically derived under the assumption of
pair-wise Lennard-Jones potential between Ne and carbon atoms. Specific heats
of dilute Ne inside infinitely long (5, 5), (10, 10), (15, 15) and (20, 20)
SWNT's are calculated at different temperatures. It is found that Ne inside
four kinds of nanotubes exhibits 3-dimensional (3D) gas behavior at high
temperature but different behaviors at low temperature: Ne inside (5, 5)
nanotube behaves as 1D gas but inside (10, 10), (15, 15), and (20, 20)
nanotubes behaves as 2D gas. Furthermore, at ultra low temperature, Ne inside
(5, 5) nanotube still displays 1D behavior but inside (10, 10), (15, 15), and
(20, 20) nanotubes behaves as lattice gas.Comment: 10 pages, 5 figure
Vibrations of a chain of Xe atoms in a groove of carbon nanotube bundle
We present a lattice dynamics study of the vibrations of a linear chain of Xe
adsorbates in groove positions of a bundle of carbon nanotubes. The
characteristic phonon frequencies are calculated and the adsorbate polarization
vectors discussed. Comparison of the present results with the ones previously
published shows that the adsorbate vibrations cannot be treated as completely
decoupled from the vibrations of carbon nanotubes and that a significant
hybridization between the adsorbate and the tube modes occurs for phonons of
large wavelengths.Comment: 3 PS figure
Exo-hydrogenated Single Wall Carbon Nanotubes
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0)
and armchair (n,n) single wall carbon nanotubes (CH), polyhedral
molecules including cubane, dodecahedrane, and CH points to
crucial differences in the electronic and atomic structures relevant to
hydrogen storage and device applications. CH's are estimated to be
stable up to the radius of a (8,8) nanotube, with binding energies proportional
to 1/R. Attaching a single hydrogen to any nanotube is always exothermic.
Hydrogenation of zigzag nanotubes is found to be more likely than armchair
nanotubes with similar radius. Our findings may have important implications for
selective functionalization and finding a way of separating similar radius
nanotubes from each other.Comment: 5 pages, 4 postscript figures, Revtex file, To be appear in Physical
Review
Uptake of gases in bundles of carbon nanotubes
Model calculations are presented which predict whether or not an arbitrary
gas experiences significant absorption within carbon nanotubes and/or bundles
of nanotubes. The potentials used in these calculations assume a conventional
form, based on a sum of two-body interactions with individual carbon atoms; the
latter employ energy and distance parameters which are derived from empirical
combining rules. The results confirm intuitive expectation that small atoms and
molecules are absorbed within both the interstitial channels and the tubes,
while large atoms and molecules are absorbed almost exclusively within the
tubes.Comment: 9 pages, 12 figures, submitted to PRB Newer version (8MAR2K). There
was an error in the old one (23JAN2K). Please download thi
Seven-year follow-up analysis of adjuvant paclitaxel and trastuzumab trial for node-negative, human epidermal growth factor receptor 2âpositive breast cancer
PURPOSE The Adjuvant Paclitaxel and Trastuzumab trial was designed to address treatment of patients with small human epidermal growth factor receptor 2 (HER2)âpositive breast cancer. The primary analysis of the Adjuvant Paclitaxel and Trastuzumab trial demonstrated a 3-year disease-free survival (DFS) of 98.7%. In this planned secondary analysis, we report longer-term outcomes and exploratory results to characterize the biology of small HER2-positive tumors and genetic factors that may predispose to paclitaxel-induced peripheral neuropathy (TIPN). PATIENTS AND METHODS In this phase II study, patients with HER2-positive breast cancer with tumors 3 cm or smaller and negative nodes received paclitaxel (80 mg/m2) with trastuzumab for 12 weeks, followed by trastuzumab for 9 months. The primary end point was DFS. Recurrence-free interval (RFI), breast cancerâspecific survival, and overall survival (OS) were also analyzed. In an exploratory analysis, intrinsic subtyping by PAM50 (Prosigna) and calculation of the risk of recurrence score were performed on the nCounter analysis system on archival tissue. Genotyping was performed to investigate TIPN. RESULTS A total of 410 patients were enrolled from October 2007 to September 2010. After a median follow-up of 6.5 years, there were 23 DFS events. The 7-year DFS was 93% (95% CI, 90.4 to 96.2) with four (1.0%) distant recurrences, 7-year OS was 95% (95% CI, 92.4 to 97.7), and 7-year RFI was 97.5% (95% CI, 95.9 to 99.1). PAM50 analyses (n = 278) showed that most tumors were HER2-enriched (66%), followed by luminal B (14%), luminal A (13%), and basal-like (8%). Genotyping (n = 230) identified one single-nucleotide polymorphism, rs3012437, associated with an increased risk of TIPN in patients with grade 2 or greater TIPN (10.4%). CONCLUSION With longer follow-up, adjuvant paclitaxel and trastuzumab is associated with excellent long-term outcomes. Distribution of PAM50 intrinsic subtypes in small HER2-positive tumors is similar to that previously reported for larger tumors
Use of SMS texts for facilitating access to online alcohol interventions: a feasibility study
A41 Use of SMS texts for facilitating access to online alcohol interventions: a feasibility study
In: Addiction Science & Clinical Practice 2017, 12(Suppl 1): A4
Whole-genome sequencing of chronic lymphocytic leukemia identifies subgroups with distinct biological and clinical features
The value of genome-wide over targeted driver analyses for predicting clinical outcomes of cancer patients is debated. Here, we report the whole-genome sequencing of 485 chronic lymphocytic leukemia patients enrolled in clinical trials as part of the United Kingdomâs 100,000 Genomes Project. We identify an extended catalog of recurrent coding and noncoding genetic mutations that represents a source for future studies and provide the most complete high-resolution map of structural variants, copy number changes and global genome features including telomere length, mutational signatures and genomic complexity. We demonstrate the relationship of these features with clinical outcome and show that integration of 186 distinct recurrent genomic alterations defines five genomic subgroups that associate with response to therapy, refining conventional outcome prediction. While requiring independent validation, our findings highlight the potential of whole-genome sequencing to inform future risk stratification in chronic lymphocytic leukemia
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