Miracle-dz/UniFAR-FTUs huggingface dataset:
Progress on the modeling of the collisional energy transfer mechanism in unimolecular reactions

The RRKM theory of unimolecular reaction rates is a statistical mechanical theory based on an assumption of microcanonical equilibrium in the reactant phase space. The energy transfer in reactant medium collisions was originally described by a canonical strong collision assumption, i.e., an assumption of full thermal equilibration in each collision. In our work we first introduce a microcanonical strong collision assumption which gives the RRKM theory a consistent form. We then introduce parametrizations of the degree of weakness (nonergodicity) of the collisions. A concept of collision efficiency is defined. The weakness of the collision is expressed in terms of reduced subsets of active reactant and medium degrees of freedom. The corresponding partially ergodic collision theory (PECT) yields physical functional forms of the collisional energy transfer kernel P(E',E). In order to resolve the energy and temperature dependence and the dependence on interaction strength a multiple encounter theory is introduced (PEMET). Initially each encounter may be described by a semiempirical PECT model. Eventually the encounters may be resolved by quantum dynamical calculations of the semiclassical or CAQE (classical approach/quantum encounter) type. Simple statistical collision models only distinguish between hits and misses. In reality the energy transfer efficiency exhibits characteristic fall off with increasing impact parameter b. This b-dependence can be explicitly accounted for in the master equation for the reaction rate coefficient.
The Transition to Instability in a Steady Hydrogen-Oxygen Diffusion Flame

Abstract —Blow-off of a streamwise diffusion flame does not usually show features intermediate between those characteristic of the burner-attached flame and a quasi-stable lifted flame. The present work has, however, characterised an unusual intermediate stage in the blow-off of a lean hydrogen-oxygen diffusion flame, where the flame base takes on a stable cellular structure. From previous work, it is known that, near extinction, there is transfer of fuel through the base of the flame into the oxidant stream. The partial premixing resulting from such inter-stream transfer gives rise in the particular case of this lean flame to a composite premixed/diffusion flame structure at the flame base which is most probably responsible for the cellularity.
Fluid-Phase Behavior of {1-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl) Imide, [C6mim][NTf2], + C2−C8 n-Alcohol} Mixtures: Liquid−Liquid Equilibrium and Excess Volumes‡

In the frame of the IUPAC Project entitled Thermodynamics of ionic liquids, ionic liquid mixtures, and the development of standarized systems, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, [C6mim][NTf2], was selected as the “model” ionic liquid to perform round-robin measurements on a series of ionic liquid properties. In this work, the temperature−composition liquid−liquid equilibria of this ionic liquid with linear alkan-1-ols, CnH(2n+1)OH, with n = 4, 5, 6, and 8, were determined at a nominal pressure of 0.1 MPa and up to 50 MPa for n = 4, 5, and 6. Excess molar volumes, VE, of mixtures of this same ionic liquid with linear alkan-1-ols, CnH2n+1OH, with n ranging from 2 to 5, were measured at a nominal pressure of 0.1 MPa. The consistency between the two sets of experimental data (phase diagrams and VE) was analyzed from a theoretical perspective; we noticed that as the alkyl chain length, n, of the linear alcohol varies both the pressure dependence of the phase diagrams and the critic.
Anthocyanin pattern of several red grape cultivars and single-cultivar young wines

The anthocyanin pattern of 18 grape cultivars grown under the same conditions during several years, and also the anthocyanin pattern of wines made from them, using the same winemaking technology, has been studied by HPLC. Chromatographic data indicate that every grape cultivar present a characteristic anthocyanin pattern, that is reflected in wines made from them. Two-way ANOVA and variance component analysis point out that the anthocyanin pattern of grapes and wines is mostly affected by the genetic characteristics of grape cultivars. Moreover, the use of multivariate statistical analysis (principal component analysis and discriminant analysis) allows the classification of grapes and wines into several groups on the basis of their anthocyanin pattern, and shows that the anthocyanin pattern of young single-cultivar wines is related to the anthocyanin pattern of grapes used for winemaking. Results may be relevant for using the anthocyanin pattern of young single-cultivar wines as an analytical tool to determine the grape cultivar used to make them.
Effect of Agar Plate Volume on Accuracy of Culturable Bioaerosol Impactors

Agar plate volume in bioaerosol impactors affects collection efficiency, but it is often overlooked in practice. This study investigated the effect of agar volume (20, 35, and 50 mL) and, consequently, jet-to-plate distance on accuracy of culturable impactors. Laboratory experiments investigated sensitive Escherichia coli and hardy Bacillus atrophaeus bacteria with a BioStage impactor. Outdoors bacterial and fungal sampling assessed effects of varying agar volume in BioStage, Sampl’air Lite, and SAS Super 180 multinozzle impactors relative to a reference BioStage with 35 mL agar. The results demonstrate that agar plate volume affects not only overall collection efficiency, but also species selection and colony masking. Culturable concentrations of E. coli in laboratory were underestimated by 35% when using 20 versus 35 mL agar volume (p < 0.001). However, data indicate selection of healthier bacteria, as E. coli colonies were significantly larger on 50 versus 20 mL agar plates (p < 0.001). For outdoors, lower agar volume significantly improved accuracy of Sampl’air relative to the reference BioStage for bacterial (p < 0.001) and fungal (p = 0.03) aerosols. Changes for other samplers were not statistically significant, likely due to wide variability in microbial profiles. Outdoors data indicate that culturable concentrations may be positively correlated with increasing dimensionless jet-to-plate distance, especially for bacteria (p = 0.04). This effect may be attributable to sampler jet dissipation with lower nozzle number impactors (i.e., the Sampl’air) being more sensitive. This study demonstrates that bioaerosol impactor agar plate volume should be considered prior to sampling. Copyright 2013 American Association for Aerosol Research
Microorganisms Resistance Pattern and Antibiotic Prescriptions in Patients Admitted to the Intensive Care Unit in Ghazy AL Hariri Hospital

Introduction: Resistance to antibiotics has emerged recently due to the misuse of antibiotics and is a threatto the health? care system, especially in developing countries like Iraq where there are no antimicrobialstewardship programs in most intensive care units (ICU). Materials and Method: This was anobservational, cross-sectional study done in the ICU of Ghazi ALHariri hospital, Medical City/Iraq. All patients getting admitted to ICU from both genders were included inthe study.Samples taken for culture and sensitivity tests included blood, urine, tracheostomy tube, sputum,cerebrospinal fluid, central venous line, and bedsore swab.Results: 43 patients satisfied the inclusion and exclusion criteria and were included in the study. The mostcommon isolated pathogens were pseudomonas in sputum and blood samples, Acinetobacter in wounds andoperation skin site infection, Klebsiella in central venous line, and bedsore swab, while Candida in the urine.Klebsiella was the most frequently isolated in overall culture results, it was most sensitive to imipenem,meropenem, and amikacin.Conclusion: Ceftriaxone was the most commonly used antibiotic as an empiric treatment followed bymeropenem and amikacin. Most of the isolated pathogens (> 90%) had resistance to ceftriaxone. ICUacquired Klebsiella, P. aeruginosa, and Acinetobacter predominate hospital-acquired infections.
Experimental Analysis of Injection Characteristics Using Biodiesel Fuel

This paper deals with injection characteristics using different fuels at different fuel temperatures. The fuels under consideration are neat biodiesel from rapeseed oil and some blends with diesel as well as neat mineral diesel D2. The fuel and fuel temperature influences are investigated experimentally in the mechanically controlled diesel fuel injection M system. At first, attention is focused on the injection characteristics, especially on fuelling, mean injection rate, mean injection pressure, injection timing, injection delay, and injection duration, which influence the most important engine characteristics. Furthermore, the influence of fuel temperature is investigated. On the basis of the measurements of pressure drop through the fuel filter, the minimum fuel temperature for safe engine operation is determined.
Graft Copolymerization of 2‐Acrylamido‐2‐methyl Propane Sulfonic Acid on Dimethyl Sulfoxide Pretreated Poly(Ethylene Terephthalate) Films Using Cerium Ammonium Nitrate as Initiator

Abstract In this study, graft polymerization of 2‐acrylamido‐2‐methyl propane sulfonic acid (AMPS) on poly(ethylene terephthalate) (PET) films using cerium ammonium nitrate (CeAN) as an initiator was investigated. Before the polymerization reaction was carried out, films were swelled in dimethyl sulfoxide (DMSO) at 140°C for 1 h. The effect of polymerization temperature, time, initiator, and monomer concentrations on the graft yield were investigated. It was observed that the graft yield was initially increased with increasing temperature, monomer, and initiator concentrations; and then decreased. Graft yield was found to increase with increasing polymerization time up to 5 h, then remain constant. The effects of monomer and initiator inclusions on the grafting yield were also examined. Optimum conditions for grafting were found to be [AMPS] = 1.0 M, [Ce4+] = 1.5 × 10−2 M, T = 85°C and t = 5 h. The rate of grafting was found to be proportional to the 0.1 and 0.4 powers of monomer and initiator concentrations, respectively. The overall activation energy for the grafting was calculated to be 11.4 kcal mol−1. The effect of grafting on PET film properties such as intrinsic viscosity and water absorption capacity were determined. The grafted PET films were characterized with FTIR spectroscopy and scanning electron microscopy (SEM).
Mechanisms of doping graphene

We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecules like tetrafluoro‐tetracyanoquinodimethane (F4‐TCNQ) and electropositive metals like K dope graphene p‐ and n‐ type, respectively. These dopants are expected to lead to a decrease in carrier mobility arising from Coulomb scattering but without any hysteresis effects. Secondly, a novel doping mechanism is exhibited by Au which dopes bilayer graphene but not single layer. Thirdly, electrochemical doping is effected by redox reactions and can result in p‐doping by humid atmospheres and n‐doping by NH3 and toluene.
Chemical Constituents from Croton insularis

Three new clerodane-type terpenoids, furocrotinsulolide A (1), furocrotinsulolide B (2), and crotinsulactone (3), as well as a new phenolic disaccharide (4) have been isolated from the aerial parts of Croton insularis, together with eight known compounds. Their structures were established by in-depth 1D- and 2D-NMR spectroscopy, mass spectroscopy, and quantum-mechanical calculations.
NEW ARBORANE TYPE TRITERPENOIDS FROM RUBIA CORDIFOLIA VAR. PRATENSIS AND R. ONCOTRICHA

The structures of six new arborane type triterpenoids, rubiarbonols A, B, C, D, E, and F, from Rubia plants were determined as 3β, 7β, 19α, 28-tetrahydroxyarbor-9(11)-ene, 3β, 7β, 19α-trihydroxyarbor-9(11)-ene, 2α-acetoxy-3β, 7β, 19α-trihydroxyarbor-9(11)-ene, 3β-acetoxy-2α, 7β, 19α-trihydroxyarbor-9(11)-ene, 2α, 3β, 7β, 19α-tetrahydroxyarbor-9(11)-ene, and 2α, 3β, 7β, 19α, 28-pentahydroxyarbor-9(11)-ene respectively by various spectroscopic methods.
Precipitates and hydrogen passivation at crystal defects in n- and p-type multicrystalline silicon

The effects of phosphorous gettering and hydrogenation on the minority carrier recombination at crystal defects in directionally solidified multicrystalline silicon are described. Representative industrial wafers, both p- and n-type, and current technologies for the gettering and hydrogenation are used. The main result of this work is a strong link between activation of extended crystal defects (ECDs) by gettering and their passivation by hydrogenation. It is shown that gettering or annealing increases the recombination at active as well as inactive ECDs. Surprisingly, hydrogenation can neutralize this change in activity due to the gettering. However, it neutralizes only part, at most, of the ECD activity already present before the gettering. Therefore, under current industrial processing techniques, these two high-temperature process steps individually give large change but together much less net change of the crystal defect activity. Related phenomena are observed in wafers with strongly varying impurit.
Children's Mercy Kansas City

Younger, low-income, black women are disproportionately affected by the HIV/AIDS epidemic in the U.S. Using thematic analysis of 20 semi-structured interviews with young women receiving HIV care in an urban east coast setting, this study provides insights on how living with HIV influences these women’s future aspirations including economic independence, intimate relationships, and family formation in the context of their socio-cultural and economic environment. One major emergent theme expressed by participants was the desire to be considered normal while seeking to meet the developmental benchmarks of emerging adulthood. Gaining economic independence through education and career opportunities was important, as was feeling accepted and loved by a partner. One prominent example is navigating status disclosure to others, especially potential partners. Most women hoped to establish intimate relationships, and while some had navigated the process of disclosure, the fear of stigma prevented many women from doing so. The ability to safely have and provide for a child was also important to many participants. The results highlight the need for interventions that help younger urban black women living with HIV to develop life skills and a better understanding of their reproductive options so that the additional complexities of living with HIV in an already challenging social and economic environment do not compromise positive disease management throughout adulthood. *Corresponding authors: Sarah Finocchario Kessler, Assistant Professor, Department of Family Medicine, University of Kansas Medical Center, Kansas, USA, Tel: 913-945-7077; E-mail: Skessler2@kumc.edu Received October 07, 2013; Accepted January 24, 2014; Published January 28, 2014 Citation: Mabachi MN, Dariotis JK, Goggin K, Anderson J, Finocchario-Kessler S (2014) “I’m Just like everyone else, I Just Happen to be HIV Positive”: Challenges Faced by Young Urban Black Women as they Strive to Achieve Normative Life Goals. J Women’s Health Care 3: 145. doi:10.4172/2167-0420.1000145 Copyright: © 2014 Mabachi MN, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Rising Temperatures, Falling Ratings: The Effect of Climate Change on Sovereign Creditworthiness

Enthusiasm for “greening the financial system” is welcome, but a fundamental challenge remains: financial decision makers lack the necessary information. It is not enough to know that climate change is bad. Markets need credible, digestible information on how climate change translates into material risks. To bridge the gap between climate science and real-world financial indicators, we simulate the effect of climate change on sovereign credit ratings for 109 countries, creating the world’s first climate-adjusted sovereign credit rating. Under various warming scenarios, we find evidence of climate-induced sovereign downgrades as early as 2030, increasing in intensity and across more countries over the century. We find strong evidence that stringent climate policy consistent with limiting warming to below 2 °C, honoring the Paris Climate Agreement and following representative concentration pathway (RCP) 2.6, could nearly eliminate the effect of climate change on ratings. In contrast, under higher emissions scenarios (i.e., RCP 8.5), 59 sovereigns experience climate-induced downgrades by 2030, with an average reduction of 0.68 notches, rising to 81 sovereigns facing an average downgrade of 2.18 notches by 2100. We calculate the effect of climate-induced sovereign downgrades on the cost of corporate and sovereign debt. Across the sample, climate change could increase the annual interest payments on sovereign debt by US$45–$67 billion under RCP 2.6, rising to US$135–$203 billion under RCP 8.5. The additional cost to corporations is US$10–$17 billion under RCP 2.6 and US$35–$61 billion under RCP 8.5. This paper was accepted by Colin Mayer, special issue of management science: business and climate change. Funding: M. Agarwala, P. Klusak, and M. Burke acknowledge funding from the International Network for Sustainable Financial Policy Insights, Research and Exchange (INSPIRE). M. Agarwala also acknowledges funding from The Wealth Economy Project. Supplemental Material: The data files and online appendix are available at https://doi.org/10.1287/mnsc.2023. 4869 .
Mesoscopic simulation of self-assembly of linear and dendritic copolymer poly(styrene)-b-poly(ethyleneglycol) in polar and non-polar solvents

In this work, we simulate the microphase separation of aqueous and non-aqueous solutions of diblock copolymer poly(styrene)-b-poly(ethyleneglycol) under different architectures (linear and linear–dendritic) by dissipative particle dynamics. The observed morphologies in water where poly(ethyleneglycol) (PEG) block is soluble are as follows: (1) at low concentrations spherical micelles, cylinders and bicontinuous structures are formed in dendritic structures and spheres, cylinders and perforated lamellas in linear structure. The architectures simulated at low–moderate concentrations show an evolution sphere → cylinder → bicontinuous or perforated lamellas as the concentration is increased. (2) At high concentrated solutions rich defect structures of the sponge type are formed. In a non-aqueous non-polar solution such as cyclohexane, which is a good solvent for the polystyrene block, the formation of well-defined aggregates at low concentrations is not observed; however, irregular structures are achieved in concentrated solutions. We compare these results with a polymeric chimera consisting of a mixture of linear poly(styrene) homopolymer and PEG homopolymer in the linear, G1 or G2 dendritic configurations. Our simulations are in agreement with the experimentally observed structures of these polymers.
DIRECT CATALYTIC CONVERSION OF METHANE TO HIGHER HYDROCARBONS

Abstract Using a plug-flow reactor we have been able to demonstrate the conversion of pure methane gas to liquid hydrocarbons via the intermediate formation of methanol. The reaction Was carried out at an intermediate pressure (about 20 atm) and moderate temperature (about 400°C). In the first stage of the reactor methane and oxygen react to produce methanol. In the second stage the methanol was converted by HZSM-5 catalyst to a mixture of hydrocarbons. Analysis of the reaction products showed that all of the oxygen Was used in the reaction. Apart from the unconverted methane the product was composed of oxides of carboy water and C3+ hydrocarbons. Interestingly, among the liquid hydrocarbons, aromatics were found to be the major constituents.
Analysis of Composition and Antibacterial Activity of Essential Oil of Skimmia Lauriola from Garhwal, Himalaya

The chemical composition of the essential oils of Skimmia lauriola growing in Northern Garhwal, Himalaya has been studied. The wildly growing plants were collected from Dhanolti region of Tehri Garhwal. Essential oil was extracted by hydrodistillation methods and analyzed by GC/MS. Thirty seven components were identified, which constitutes 86.33% of the total oil. The major constituents are linalool acetate (26.40 %), L-linalool (14.18 %), β-phellendrene (9.03 %), prejeijerene (7.06 %), α-terpineol (6.25 %), geranyl acetate (3.89 %) and myrcene (2.18 %). The essential oil was evaluated for antibacterial activity. The activity was more pronounced against Pseudomonas aurens with 8 mm zone of inhibition followed by Escherichia coli with 5 mm inhibition while Bacillus subtilis and Staphylococcus aureginosa were totally unaffected.
From Paper to Paper-like Hierarchical Anatase TiO2 Film Electrode for High-Performance Lithium-Ion Batteries

A paper-like self-standing film electrode composed of hierarchical mesoporous anatase TiO2 was designed and prepared through a facile route of filter paper templating in combination with an additional deep hydrolysis treatment process. The specific surface area of hierarchical mesoporous TiO2 increased to 155.6 m2 g–1 compared to the sample without the additional deep hydrolysis, which is only 16.0 m2 g–1. The results are consistent with a simple model of sphere stacking which suggests that the rich mesopores were from the void space created by the TiO2 stacking. By applying such film as binder-free electrode in lithium-ion batteries (LIBs), good rate performance was demonstrated, and the capacity was still 100 mA h g–1 even at the high rate of 20 C. The contributions of Li+ insertion/extraction reaction and capacitive effect on the capacities were investigated by cyclic voltammetry and calculation. With the sweep rate increased from 0.1 to 10 mV s–1, the contributions of capacitive effects increased from.
HIRF penetration into a fuselage-like body: FDTD predictions vs. measurements

The ability of the finite-difference time-domain (FDTD) method to readily handle complex structures having a complex mix of materials makes it suitable for predicting the penetration of high intensity radiated fields (HIRF) fields into aircraft fuselages. This paper summarizes the next step in ASU's on-going research into developing the computational tools that are needed to predict this HIRF penetration. The shielding effectiveness, a measure of field penetration, of a 1:20 scaled simplified aircraft fuselage was predicted using the FDTD method and was compared with measurements. To accelerate the FDTD solution of this relatively high-Q structure, a resistive source model was used, and the time-domain fields were windowed prior to Fourier transformation into the frequency domain. A reasonable level of agreement was observed between measurement and prediction at the lower frequencies of the 0.25 GHz to 9 GHz band considered. At the higher frequencies, the measurement and prediction are not in close agreement, deterministically. However, the envelope of the predicted shielding effectiveness continues to compare favorably at the higher frequencies with that measured, suggesting that a statistical approach may be appropriate.