Characterization of Cadmium Sulfide Films Deposited by Chemical Bath Method

Thin filmcadmium sulfide is a leading candidate in the fabrication of large area solar cells. The chemical bath deposition method is one of the least expensive sources for the fabrication of device quality cadmium sulfide thin films.Inthe present work, the deposition of CdS films on glass substrate from an aqueous solution containing cadmium acetate, ammonia, ammonium acetate, and thiourea are investigated. The structural properties of CdS films are characterized. Good quality thin films within 0.1 - o.5 |im thickness were obtained in30 minute deposition time, and at 70*-90*C. The films show preferential orientations. The optical transmittance of the films are in the range of 40-65% for wavelengths above the band gap absorption, making the filmssuitable as a window material inheterojunction solar cells

Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density uctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder

The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simulate the Na+ and K+ ions in bulk water using three density functional theory functionals: (1) the generalized gradient approximation (GGA) based dispersion corrected revised Perdew, Burke, and Ernzerhof functional (revPBE-D3) (2) the recently developed strongly constrained and appropriately normed (SCAN) functional (3) the random phase approximation (RPA) functional for potassium. We compare with experimental X-ray diffraction (XRD) and X-ray absorption fine structure (EXAFS) measurements to demonstrate that SCAN accurately reproduces key structural details of the hydration structure around the sodium and potassium cations, whereas revPBE-D3 fails to do so. However, we show that SCAN provides a worse description of pure water in comparison with revPBE-D3. RPA also shows an improvement for K+, but slow convergence prevents rigorous comparison. Finally, we analyse cluster energetics to show SCAN and RPA have smaller fluctuations of the mean error of ion-water cluster binding energies compared with revPBE-D3

When Eye-Tracking Meets Cognitive Modeling: Applications to Cyber Security Systems

Human cognitive modeling techniques and related software tools have been widely used by researchers and practitioners to evaluate the effectiveness of user interface (UI) designs and related human performance. However, they are rarely used in the cyber security field despite the fact that human factors have been recognized as a key element for cyber security systems. For a cyber security system involving a relatively complicated UI, it could be difficult to build a cognitive model that accurately captures the different cognitive tasks involved in all user interactions. Using a moderately complicated user authentication system as an example system and CogTool as a typical cognitive modeling tool, this paper aims to provide insights into the use of eye-tracking data for facilitating human cognitive modeling of cognitive tasks more effectively and accurately. We used visual scan paths extracted from an eye-tracking user study to facilitate the design of cognitive modeling tasks. This allowed us to reproduce some insecure human behavioral patterns observed in some previous lab-based user studies on the same system, and more importantly, we also found some unexpected new results about human behavior. The comparison between human cognitive models with and without eye-tracking data suggests that eye-tracking data can provide useful information to facilitate the process of human cognitive modeling as well as to achieve a better understanding of security-related human behaviors. In addition, our results demonstrated that cyber security research can benefit from a combination of eye-tracking and cognitive modeling to study human behavior related security problems

Chamber-based insights into the factors controlling epoxydiol (IEPOX) secondary organic aerosol (SOA) yield, composition, and volatility

We present measurements utilizing the Filter Inlet for Gases and Aerosols (FIGAERO) applied to chamber measurements of isoprene-derived epoxydiol (IEPOX) reactive uptake to aqueous acidic particles and associated secondary organic aerosol (SOA) formation. Similar to recent field observations with the same instrument, we detect two molecular components desorbing from the IEPOX SOA in high abundance: C5H12O4 and C5H10O3. The thermal desorption signal of the former, presumably 2-methyltetrols, exhibits two distinct maxima, suggesting it arises from at least two different SOA components with significantly different effective volatilities. Isothermal evaporation experiments illustrate that the most abundant component giving rise to C5H12O4 is semi-volatile, undergoing nearly complete evaporation within 1 h while the second, less volatile component remains unperturbed and even increases in abundance. We thus confirm, using controlled laboratory studies, recent analyses of ambient SOA measurements showing that IEPOX SOA is of very low volatility and commonly measured IEPOX SOA tracers such as C5H12O4 and C5H10O3, presumably 2-methyltetrols and C5-alkene triols or 3-MeTHF-3,4-diols, result predominantly from thermal decomposition in the FIGAERO-CIMS. We infer that other measurement techniques using thermal desorption or prolonged heating for analysis of SOA components may also lead to reported 2-methyltetrols and C5-alkene triols or 3-MeTHF-3,4-diol structures. We further show that IEPOX SOA volatility continues to evolve via acidity-enhanced accretion chemistry on the timescale of hours, potentially involving both 2-methyltetrols and organosulfates.Peer reviewe

Uptake of N2O5 by aqueous aerosol unveiled using chemically accurate many-body potentials.

The reactive uptake of N2O5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Despite its importance, a quantitative picture of the uptake mechanism is missing. Here we use molecular dynamics simulations with a data-driven many-body model of coupled-cluster accuracy to quantify thermodynamics and kinetics of solvation and adsorption of N2O5 in water. The free energy profile highlights that N2O5 is selectively adsorbed to the liquid-vapor interface and weakly solvated. Accommodation into bulk water occurs slowly, competing with evaporation upon adsorption from gas phase. Leveraging the quantitative accuracy of the model, we parameterize and solve a reaction-diffusion equation to determine hydrolysis rates consistent with experimental observations. We find a short reaction-diffusion length, indicating that the uptake is dominated by interfacial features. The parameters deduced here, including solubility, accommodation coefficient, and hydrolysis rate, afford a foundation for which to consider the reactive loss of N2O5 in more complex solutions

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

We study the uptake of N2O5 into pure water using molecular dynamics simulations performed with a recently developed, data driven MB-nrg model. Our model follows the same basis of the MB-pol water many body model and has coupled-cluster accuracy. We quantify the thermodynamics of solvation and adsorption using enhanced sampling techniques and free energy calculations. The free energy profile obtained highlights that N2O5 is selectively adsorbed to the liquid-vapor interface and weakly solvated. We further find that accommodation into the bulk solution occurs rather slowly, and competes with evaporation upon initial adsorption from the gas phase. The rates of each of these processes are evaluated using the free energy barriers and kinetically obtained fluxes. Leveraging the quantitative accuracy of the model, we parameterize and numerically solve a reaction-diffusion equation to determine a likely range of hydrolysis rates consistent with the experimentally observed reactive uptake coefficient in pure water. The physical and chemical parameters deduced here, including the solubility, accommodation coefficient, and hydrolysis rate, afford a foundation for which to consider the reactive loss of N2O5 in more complex solutions