DNA-decorated graphene chemical sensors

Graphene is a true two dimensional material with exceptional electronic properties and enormous potential for practical applications. Graphene's promise as a chemical sensor material has been noted but there has been relatively little work on practical chemical sensing using graphene, and in particular how chemical functionalization may be used to sensitize graphene to chemical vapors. Here we show one route towards improving the ability of graphene to work as a chemical sensor by using single stranded DNA as a sensitizing agent. The resulting broad response devices show fast response times, complete and rapid recovery to baseline at room temperature, and discrimination between several similar vapor analytes.Comment: 7 pages, To appear in Applied Physics Letter

Model Atmospheres for Irradiated Stars in pre-Cataclysmic Variables

Model atmospheres have been computed for M dwarfs that are strongly irradiated by nearby hot companions. A variety of primary and secondary spectral types are explored in addition to models specific to four known systems: GD 245, NN Ser, AA Dor, and UU Sge. This work demonstrates that a dramatic temperature inversion is possible on at least one hemisphere of an irradiated M dwarf and the emergent spectrum will be significantly different from an isolated M dwarf or a black body flux distribution. For the first time, synthetic spectra suitable for direct comparison to high-resolution observations of irradiated M dwarfs in non-mass transferring post-common envelope binaries are presented. The effects of departures from local thermodynamic equilibrium on the Balmer line profiles are also discussed.Comment: Accepted for publication in ApJ; 12 pages, 10 figure

The limitations of Slater's element-dependent exchange functional from analytic density functional theory

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional theory, is reviewed. Variational fitting can be extended to the resolution of identity method,where variationality then refers to the error in each two electron integral and not to the total energy. It is proposed that the appropriate fitting functions be charge neutral and that all ab initio energies be evaluated using two-center fits of the two-electron integrals. The SR method has its root in the Slater's Xalpha method and permits an arbitrary scaling of the Slater-Gaspar-Kohn-Sham exchange-correlation potential around each atom in the system. Of several ways of choosing the scaling factors (Slater's exchange parameters), two most obvious are the Hartree-Fock (HF), alpha_HF, values and the exact atomic, alpha_EA, values. The performance of this simple analytic model with both sets for atomization energies of G2 set of 148 molecules is better than the local density approximation or the HF theory, although the errors in atomization energy are larger than the target chemical accuracy. To improve peformance for atomization energies, the SR method is reparametrized to give atomization energies of 148 molecules to be comparbale to those obtained by one of the most widely used generalized gradient approximations. The mean absolute error in ionization potentials of 49 atoms and molecules is about 0.5 eV and that in bond distances of 27 molecules is about 0.02 Angstrom. The overall good performance of the computationally efficient SR method using any reasonable set of alpha values makes it a promising method for study of large systems.Comment: 33 pages, Uses RevTex, to appear in The Journal of Chemical Physic

Indoor air quality in California homes with code-required mechanical ventilation.

Data were collected in 70 detached houses built in 2011-2017 in compliance with the mechanical ventilation requirements of California's building energy efficiency standards. Each home was monitored for a 1-week period with windows closed and the central mechanical ventilation system operating. Pollutant measurements included time-resolved fine particulate matter (PM2.5 ) indoors and outdoors and formaldehyde and carbon dioxide (CO2 ) indoors. Time-integrated measurements were made for formaldehyde, NO2 , and nitrogen oxides (NOX ) indoors and outdoors. Operation of the cooktop, range hood, and other exhaust fans was continuously recorded during the monitoring period. Onetime diagnostic measurements included mechanical airflows and envelope and duct system air leakage. All homes met or were very close to meeting the ventilation requirements. On average, the dwelling unit ventilation fan moved 50% more airflow than the minimum requirement. Pollutant concentrations were similar to or lower than those reported in a 2006-2007 study of California new homes built in 2002-2005. Mean and median indoor concentrations were lower by 44% and 38% for formaldehyde and 44% and 54% for PM2.5 . Ventilation fans were operating in only 26% of homes when first visited, and the control switches in many homes did not have informative labels as required by building standards

Effect of Time-of-Flight and Regularized Reconstructions on Quantitative Measurements and Qualitative Assessments in Newly Diagnosed Prostate Cancer With 18F-Fluorocholine Dual Time Point PET/MRI.

Recent technical advances in positron emission tomography/magnetic resonance imaging (PET/MRI) technology allow much improved time-of-flight (TOF) and regularized iterative PET reconstruction regularized iterative reconstruction (RIR) algorithms. We evaluated the effect of TOF and RIR on standardized uptake values (maximum and peak SUV [SUVmax and SUVpeak]) and their metabolic tumor volume dependencies and visual image quality for 18F-fluorocholine PET/MRI in patients with newly diagnosed prostate cancer. Fourteen patients were administered with 3 MBq/kg of 18F-fluorocholine and scanned dynamically for 30 minutes. Positron emission tomography images were divided to early and late time points (1-6 minutes summed and 7-30 minutes summed). The values of the different SUVs were documented for dominant PET-avid lesions, and metabolic tumor volume was estimated using a 50% isocontour and SUV threshold of 2.5. Image quality was assessed via visual acuity scoring (VAS). We found that incorporation of TOF or RIR increased lesion SUVs. The lesion to background ratio was not improved by TOF reconstruction, while RIR improved the lesion to background ratio significantly ( P < .05). The values of the different VAS were all significantly higher ( P < .05) for RIR images over TOF, RIR over non-TOF, and TOF over non-TOF. In conclusion, our data indicate that TOF or RIR should be incorporated into current protocols when available

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Layer-Resolved Ultrafast XUV Measurement of Hole Transport in a Ni-TiO2-Si Photoanode

Metal-oxide-semiconductor junctions are central to most electronic and optoelectronic devices. Here, the element-specificity of broadband extreme ultraviolet (XUV) ultrafast pulses is used to measure the charge transport and recombination kinetics in each layer of a Ni-TiO2-Si junction. After photoexcitation of silicon, holes are inferred to transport from Si to Ni ballistically in ~100 fs, resulting in spectral shifts in the Ni M2,3 XUV edge that are characteristic of holes and the absence of holes initially in TiO2. Meanwhile, the electrons are observed to remain on Si. After picoseconds, the transient hole population on Ni is observed to back-diffuse through the TiO2, shifting the Ti spectrum to higher oxidation state, followed by electron-hole recombination at the Si-TiO2 interface and in the Si bulk. Electrical properties, such as the hole diffusion constant in TiO2 and the initial hole mobility in Si, are fit from these transient spectra and match well with values reported previously

Engaging Empirical Dynamic Modeling to Detect Intrusions in Cyber-Physical Systems

Modern cyber-physical systems require effective intrusion detection systems to ensure adequate critical infrastructure protection. Developing an intrusion detection capability requires an understanding of the behavior of a cyber-physical system and causality of its components. Such an understanding enables the characterization of normal behavior and the identification and reporting of anomalous behavior. This chapter explores a relatively new time series analysis technique, empirical dynamic modeling, that can contribute to system understanding. Specifically, it examines if the technique can adequately describe causality in cyber-physical systems and provides insights into it serving as a foundation for intrusion detection

How clinical and research failures lead to suboptimal prescribing: the example of chronic gout

Despite the existence of several effective drugs for chronic tophaceous gout, management is often neither rational nor effective. Wendy Lipworth and colleagues examine the possible reasons An evidence based or “rational” approach to prescribing is thought to maximise the benefit and minimise the harm from prescription drugs. Unfortunately, prescribing often does not meet this ideal despite clinicians’ best intentions. We use treatment of chronic tophaceous gout to show how apparently irrational prescribing arises from several interacting “failures” in both clinical practice and drug development