The Influence of Molecular Adsorption on Elongating Gold Nanowires

Using molecular dynamics simulations, we study the impact of physisorbing adsorbates on the structural and mechanical evolution of gold nanowires (AuNWs) undergoing elongation. We used various adsorbate models in our simulations, with each model giving rise to a different surface coverage and mobility of the adsorbed phase. We find that the local structure and mobility of the adsorbed phase remains relatively uniform across all segments of an elongating AuNW, except for the thinning region of the wire where the high mobility of Au atoms disrupts the monolayer structure, giving rise to higher solvent mobility. We analyzed the AuNW trajectories by measuring the ductile elongation of the wires and detecting the presence of characteristic structural motifs that appeared during elongation. Our findings indicate that adsorbates facilitate the formation of high-energy structural motifs and lead to significantly higher ductile elongations. In particular, our simulations result in a large number of monatomic chains and helical structures possessing mechanical stability in excess of what we observe in vacuum. Conversely, we find that a molecular species that interacts weakly (i.e., does not adsorb) with AuNWs worsens the mechanical stability of monatomic chains.Comment: To appear in Journal of Physical Chemistry

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions

Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and structure of bridged molecules. We investigate the complex relationship between monolayer density and tip separation, finding that the formation of multi-molecule junctions is favored at low monolayer density, while single-molecule junctions are favored at high density. We demonstrate that tip geometry and monolayer interactions, two factors that are often neglected in simulation, affect the bonding geometry and tilt angle of bridged molecules. We further show that the structures of bridged molecules at 298 and 77 K are similar.Comment: To appear in ACS Nano, 30 pages, 5 figure

The Atacama Cosmology Telescope: Cosmological parameters from three seasons of data

We present constraints on cosmological and astrophysical parameters from high-resolution microwave background maps at 148 GHz and 218 GHz made by the Atacama Cosmology Telescope (ACT) in three seasons of observations from 2008 to 2010. A model of primary cosmological and secondary foreground parameters is fit to the map power spectra and lensing deflection power spectrum, including contributions from both the thermal Sunyaev-Zeldovich (tSZ) effect and the kinematic Sunyaev-Zeldovich (kSZ) effect, Poisson and correlated anisotropy from unresolved infrared sources, radio sources, and the correlation between the tSZ effect and infrared sources. The power ell^2 C_ell/2pi of the thermal SZ power spectrum at 148 GHz is measured to be 3.4 +\- 1.4 muK^2 at ell=3000, while the corresponding amplitude of the kinematic SZ power spectrum has a 95% confidence level upper limit of 8.6 muK^2. Combining ACT power spectra with the WMAP 7-year temperature and polarization power spectra, we find excellent consistency with the LCDM model. We constrain the number of effective relativistic degrees of freedom in the early universe to be Neff=2.79 +\- 0.56, in agreement with the canonical value of Neff=3.046 for three massless neutrinos. We constrain the sum of the neutrino masses to be Sigma m_nu < 0.39 eV at 95% confidence when combining ACT and WMAP 7-year data with BAO and Hubble constant measurements. We constrain the amount of primordial helium to be Yp = 0.225 +\- 0.034, and measure no variation in the fine structure constant alpha since recombination, with alpha/alpha0 = 1.004 +/- 0.005. We also find no evidence for any running of the scalar spectral index, dns/dlnk = -0.004 +\- 0.012.Comment: 26 pages, 22 figures. This paper is a companion to Das et al. (2013) and Dunkley et al. (2013). Matches published JCAP versio

The Atacama Cosmology Telescope: Detection of Sunyaev-Zel'dovich Decrement in Groups and Clusters Associated with Luminous Red Galaxies

We present a detection of the Sunyaev-Zel'dovich (SZ) decrement associated with the Luminous Red Galaxy (LRG) sample of the Sloan Digital Sky Survey. The SZ data come from 148 GHz maps of the equatorial region made by the Atacama Cosmology Telescope (ACT). The LRG sample is divided by luminosity into four bins, and estimates for the central Sunyaev-Zel'dovich temperature decrement are calculated through a stacking process. We detect and account for a bias of the SZ signal due to weak radio sources. We use numerical simulations to relate the observed decrement to Y200 and clustering properties to relate the galaxy luminosity bins to mass. We also use a relation between brightest cluster galaxy luminosity and cluster mass based on stacked gravitational lensing measurements to estimate the characteristic halo masses. The masses are found to be around 1e14 M_sun.Comment: Accepted in ApJ. 14 pages, 6 figure

COVID-19 and Breast Radiologist Wellness: Impact of Gender, Financial Loss, and Childcare Need.

PurposeThe purpose of this study was to evaluate the emotional and financial impact of coronavirus disease 2019 (COVID-19) on breast radiologists to understand potential consequences on physician wellness and gender disparities in radiology.MethodsA 41-question survey was distributed from June to September 2020 to members of the Society of Breast Imaging and the National Consortium of Breast Centers. Psychological distress and financial loss scores were calculated on the basis of survey responses and compared across gender and age subgroups. A multivariate logistic model was used to identify factors associated with psychological distress scores.ResultsA total of 628 surveys were completed (18% response rate); the mean respondent age was 52 ± 10 years, and 79% were women. Anxiety was reported by 68% of respondents, followed by sadness (41%), sleep problems (36%), anger (25%), and depression (23%). A higher psychological distress score correlated with female gender (odds ratio [OR], 1.9; P&nbsp;= .001), younger age (OR, 0.8 per SD; P&nbsp;= .005), and a higher financial loss score (OR, 1.4; P &lt; .0001). Participants whose practices had not initiated wellness efforts specific to COVID-19 (54%) had higher psychological distress scores (OR, 1.4; P&nbsp;= .03). Of those with children at home, 38% reported increased childcare needs, higher in women than men (40% versus 29%, P &lt; .001). Thirty-seven percent reported that childcare needs had adversely affected their jobs, which correlated with higher psychological distress scores (OR, 2.2-3.3; P &lt; .05).ConclusionsPsychological distress was highest among younger and female respondents and those with greater pandemic-specific childcare needs and financial loss. Practice-initiated COVID-19-specific wellness efforts were associated with decreased psychological distress. Policies are needed to mitigate pandemic-specific burnout and worsening gender disparities