24 research outputs found
Interaction between Temozolomide and Water: Preferred Binding Sites
Computational methods are used to predict the most favorable site of temozolomide towards attack by a water molecule. The energetics of the various complexes are presented as well as their geometries, including perturbations of each subunit caused by the presence of the other. Molecular electrostatic potential and Natural Bond Orbital (NBO) data are used to understand the interactions which conclude the terminal amide group is the preferred attack site where water can act as simultaneous proton donor and acceptor. Other potential proton acceptor N atoms within the aromatic ring structure represent weaker binding sites. Some of the less strongly bound structures include a CH⋯O H-bond
The Atacama Cosmology Telescope: Two-Season ACTPol Spectra and Parameters
We present the temperature and polarization angular power spectra measured by
the Atacama Cosmology Telescope Polarimeter (ACTPol). We analyze night-time
data collected during 2013-14 using two detector arrays at 149 GHz, from 548
deg of sky on the celestial equator. We use these spectra, and the spectra
measured with the MBAC camera on ACT from 2008-10, in combination with Planck
and WMAP data to estimate cosmological parameters from the temperature,
polarization, and temperature-polarization cross-correlations. We find the new
ACTPol data to be consistent with the LCDM model. The ACTPol
temperature-polarization cross-spectrum now provides stronger constraints on
multiple parameters than the ACTPol temperature spectrum, including the baryon
density, the acoustic peak angular scale, and the derived Hubble constant.
Adding the new data to planck temperature data tightens the limits on damping
tail parameters, for example reducing the joint uncertainty on the number of
neutrino species and the primordial helium fraction by 20%.Comment: 23 pages, 25 figure
The Atacama Cosmology Telescope: CMB Polarization at
We report on measurements of the cosmic microwave background (CMB) and
celestial polarization at 146 GHz made with the Atacama Cosmology Telescope
Polarimeter (ACTPol) in its first three months of observing. Four regions of
sky covering a total of 270 square degrees were mapped with an angular
resolution of . The map noise levels in the four regions are between 11
and 17 K-arcmin. We present TT, TE, EE, TB, EB, and BB power spectra from
three of these regions. The observed E-mode polarization power spectrum,
displaying six acoustic peaks in the range , is an excellent fit
to the prediction of the best-fit cosmological models from WMAP9+ACT and Planck
data. The polarization power spectrum, which mainly reflects primordial plasma
velocity perturbations, provides an independent determination of cosmological
parameters consistent with those based on the temperature power spectrum, which
results mostly from primordial density perturbations. We find that without
masking any point sources in the EE data at , the Poisson tail of
the EE power spectrum due to polarized point sources has an amplitude less than
K at at 95\% confidence. Finally, we report that
the Crab Nebula, an important polarization calibration source at microwave
frequencies, has 8.7\% polarization with an angle of when smoothed with a Gaussian beam.Comment: 16 pages, 15 figures, 5 table
Carbon dioxide capture and gas separation on B80 fullerene
Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO2, N2, CH4, and H2 adsorption on the amphoteric regioselective B80 fullerene. Based on our calculations, we find that CO2 molecules form strong interactions with the basic sites of the B80 by Lewis acid–base interactions, while there are only weak bindings between the other three gases (N2, CH4, and H2) and the B80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B80 fullerene