3,049 research outputs found
A very high accuracy potential energy surface for H3
An exact quantum Monte Carlo (EQMC) method was used to calculate the potential energy surface (PES) for the ground electronic state of H3 over a grid of about 76000 nuclear geometries. The absolute abinitio statistical or sampling error of the calculation was ±0.01 kcal mol^-1 for energies (V) smaller than 3 eV. This PES was fitted by a three-dimensional cubic spline method and the fitting accuracy was determined from a set of 3684 randomly selected nuclear geometries not used in the fitting. For the range V3 eV the rms fitting error was ±0.010 kcal mol^-1, and the absolute value of the corresponding maximum error was 0.018 kcal mol^-1. This fitted EQMC PES is an order of magnitude more accurate than the best PES previously obtained for this system. Detailed comparisons are made with previous PESs, for the more dynamically important nuclear configurations
Cold Nuclear Matter In Holographic QCD
We study the Sakai-Sugimoto model of holographic QCD at zero temperature and
finite chemical potential. We find that as the baryon chemical potential is
increased above a critical value, there is a phase transition to a nuclear
matter phase characterized by a condensate of instantons on the probe D-branes
in the string theory dual. As a result of electrostatic interactions between
the instantons, this condensate expands towards the UV when the chemical
potential is increased, giving a holographic version of the expansion of the
Fermi surface. We argue based on properties of instantons that the nuclear
matter phase is necessarily inhomogeneous to arbitrarily high density. This
suggests an explanation of the "chiral density wave" instability of the quark
Fermi surface in large N_c QCD at asymptotically large chemical potential. We
study properties of the nuclear matter phase as a function of chemical
potential beyond the transition and argue in particular that the model can be
used to make a semi-quantitative prediction of the binding energy per nucleon
for nuclear matter in ordinary QCD.Comment: 31 pages, LaTeX, 1 figure, v2: some formulae corrected, qualitative
results unchange
Electric Field-Tuned Topological Phase Transition in Ultra-Thin Na3Bi - Towards a Topological Transistor
The electric field induced quantum phase transition from topological to
conventional insulator has been proposed as the basis of a topological field
effect transistor [1-4]. In this scheme an electric field can switch 'on' the
ballistic flow of charge and spin along dissipationless edges of the
two-dimensional (2D) quantum spin Hall insulator [5-9], and when 'off' is a
conventional insulator with no conductive channels. Such as topological
transistor is promising for low-energy logic circuits [4], which would
necessitate electric field-switched materials with conventional and topological
bandgaps much greater than room temperature, significantly greater than
proposed to date [6-8]. Topological Dirac semimetals(TDS) are promising systems
in which to look for topological field-effect switching, as they lie at the
boundary between conventional and topological phases [3,10-16]. Here we use
scanning probe microscopy/spectroscopy (STM/STS) and angle-resolved
photoelectron spectroscopy (ARPES) to show that mono- and bilayer films of TDS
Na3Bi [3,17] are 2D topological insulators with bulk bandgaps >400 meV in the
absence of electric field. Upon application of electric field by doping with
potassium or by close approach of the STM tip, the bandgap can be completely
closed then re-opened with conventional gap greater than 100 meV. The large
bandgaps in both the conventional and quantum spin Hall phases, much greater
than the thermal energy kT = 25 meV at room temperature, suggest that ultrathin
Na3Bi is suitable for room temperature topological transistor operation
Magnetic Lattice Dynamics of the Oxygen-Free FeAs Pnictides: How Sensitive are Phonons to Magnetic Ordering?
To shed light on the role of magnetism on the superconducting mechanism of
the oxygen-free FeAs pnictides, we investigate the effect of magnetic ordering
on phonon dynamics in the low-temperature orthorhombic parent compounds, which
present a spin-density wave. The study covers both the 122 (AFe2As2; A=Ca, Sr,
Ba) and 1111 (AFeAsF; A=Ca, Sr) phases. We extend our recent work on the Ca
(122 and 1111) and Ba (122) cases by treating computationally and
experimentally the 122 and 1111 Sr compounds. The effect of magnetic ordering
is investigated through detailed non-magnetic and magnetic lattice dynamical
calculations. The comparison of the experimental and calculated phonon spectra
shows that the magnetic interactions/ordering have to be included in order to
reproduce well the measured density of states. This highlights a
spin-correlated phonon behavior which is more pronounced than the apparently
weak electron-phonon coupling estimated in these materials. Furthermore, there
is no noticeable difference between phonon spectra of the 122 Ba and Sr,
whereas there are substantial differences when comparing these to CaFe2As2
originating from different aspects of structure and bonding
Metabolomic biomarkers of pancreatic cancer: a meta-analysis study
Pancreatic cancer (PC) is an aggressive disease with high mortality rates,
however, there is no blood test for early detection and diagnosis of this disease.
Several research groups have reported on metabolomics based clinical investigations
to identify biomarkers of PC, however there is a lack of a centralized metabolite
biomarker repository that can be used for meta-analysis and biomarker validation.
Furthermore, since the incidence of PC is associated with metabolic syndrome and
Type 2 diabetes mellitus (T2DM), there is a need to uncouple these common metabolic
dysregulations that may otherwise diminish the clinical utility of metabolomic
biosignatures. Here, we attempted to externally replicate proposed metabolite
biomarkers of PC reported by several other groups in an independent group of PC
subjects. Our study design included a T2DM cohort that was used as a non-cancer
control and a separate cohort diagnosed with colorectal cancer (CRC), as a cancer
disease control to eliminate possible generic biomarkers of cancer. We used targeted
mass spectrometry for quantitation of literature-curated metabolite markers and
identified a biomarker panel that discriminates between normal controls (NC) and
PC patients with high accuracy. Further evaluation of our model with CRC, however,
showed a drop in specificity for the PC biomarker panel. Taken together, our study
underscores the need for a more robust study design for cancer biomarker studies so
as to maximize the translational value and clinical implementation.This work was supported by ACS IRG-92-152-17
pilot award number AWD4470404 to KU and AKC. The
authors would like to acknowledge the Metabolomics
Shared Resource in Georgetown University (Washington
DC, USA) partially supported by NIH/NCI/CCSG grant
P30-CA05100
Transcript-indexed ATAC-seq for precision immune profiling.
T cells create vast amounts of diversity in the genes that encode their T cell receptors (TCRs), which enables individual clones to recognize specific peptide-major histocompatibility complex (MHC) ligands. Here we combined sequencing of the TCR-encoding genes with assay for transposase-accessible chromatin with sequencing (ATAC-seq) analysis at the single-cell level to provide information on the TCR specificity and epigenomic state of individual T cells. By using this approach, termed transcript-indexed ATAC-seq (T-ATAC-seq), we identified epigenomic signatures in immortalized leukemic T cells, primary human T cells from healthy volunteers and primary leukemic T cells from patient samples. In peripheral blood CD4+ T cells from healthy individuals, we identified cis and trans regulators of naive and memory T cell states and found substantial heterogeneity in surface-marker-defined T cell populations. In patients with a leukemic form of cutaneous T cell lymphoma, T-ATAC-seq enabled identification of leukemic and nonleukemic regulatory pathways in T cells from the same individual by allowing separation of the signals that arose from the malignant clone from the background T cell noise. Thus, T-ATAC-seq is a new tool that enables analysis of epigenomic landscapes in clonal T cells and should be valuable for studies of T cell malignancy, immunity and immunotherapy
Study of the nucleon-induced preequilibrium reactions in terms of the Quantum Molecular Dynamics
The preequilibrium (nucleon-in, nucleon-out) angular distributions of
Al, Ni and Zr have been analyzed in the energy region from
90 to 200 MeV in terms of the Quantum Moleculear Dynamics (QMD) theory. First,
we show that the present approach can reproduce the measured (p,xp') and (p,xn)
angular distributions leading to continuous final states without adjusing any
parameters. Second, we show the results of the detailed study of the
preequilibrium reaction processes; the step-wise contribution to the angular
distribution, comparison with the quantum-mechanical Feshbach-Kerman-Koonin
theory, the effects of momentum distribution and surface refraction/reflection
to the quasifree scattering. Finally, the present method was used to assess the
importance of multiple preequilibrium particle emission as a function of
projectile energy up to 1 GeV.Comment: 22pages, Revex is used, 10 Postscript figures are available by
request from [email protected]
Silicon Mie Resonators for Highly Directional Light Emission from monolayer MoS2
Controlling light emission from quantum emitters has important applications
ranging from solid-state lighting and displays to nanoscale single-photon
sources. Optical antennas have emerged as promising tools to achieve such
control right at the location of the emitter, without the need for bulky,
external optics. Semiconductor nanoantennas are particularly practical for this
purpose because simple geometries, such as wires and spheres, support multiple,
degenerate optical resonances. Here, we start by modifying Mie scattering
theory developed for plane wave illumination to describe scattering of dipole
emission. We then use this theory and experiments to demonstrate several
pathways to achieve control over the directionality, polarization state, and
spectral emission that rely on a coherent coupling of an emitting dipole to
optical resonances of a Si nanowire. A forward-to-backward ratio of 20 was
demonstrated for the electric dipole emission at 680 nm from a monolayer MoS2
by optically coupling it to a Si nanowire
Mycobacterium tuberculosis Complex Lipid Virulence Factors Preserved in the 17,000-Year-Old Skeleton of an Extinct Bison, Bison antiquus
Tracing the evolution of ancient diseases depends on the availability and accessibility of suitable biomarkers in archaeological specimens. DNA is potentially information-rich but it depends on a favourable environment for preservation. In the case of the major mycobacterial pathogens, Mycobacterium tuberculosis and Mycobacterium leprae, robust lipid biomarkers are established as alternatives or complements to DNA analyses. A DNA report, a decade ago, suggested that a 17,000-year-old skeleton of extinct Bison antiquus, from Natural Trap Cave, Wyoming, was the oldest known case of tuberculosis. In the current study, key mycobacterial lipid virulence factor biomarkers were detected in the same two samples from this bison. Fluorescence high-performance liquid chromatography (HPLC) indicated the presence of mycolic acids of the mycobacterial type, but they were degraded and could not be precisely correlated with tuberculosis. However, pristine profiles of C29, C30 and C32 mycocerosates and C27 mycolipenates, typical of the Mycobacterium tuberculosis complex, were recorded by negative ion chemical ionization gas chromatography mass spectrometry of pentafluorobenzyl ester derivatives. These findings were supported by the detection of C34 and C36 phthiocerols, which are usually esterified to the mycocerosates. The existence of Pleistocene tuberculosis in the Americas is confirmed and there are many even older animal bones with well-characterised tuberculous lesions similar to those on the analysed sample. In the absence of any evidence of tuberculosis in human skeletons older than 9,000 years BP, the hypothesis that this disease evolved as a zoonosis, before transfer to humans, is given detailed consideration and discussion.The study was supported by Leverhulme Trust Project Grant F/00 094/BL (GSB, DEM, OY-CL) and Wellcome Trust Grant 080988/Z/06/Z (GSB, OY-CL). A grant from the UK Natural and Environmental Research Council (DEM, GSB) provided access to the Mass Spectrometry Unit at the University of Bristol, UK
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