Charge Transport Calculation along Two-Dimensional Metal/Semiconductor/Metal Systems

Two-dimensional transistors are promising candidates for the next generation of nanoscale devices. Like the other alternatives, they also encounter problems such as instability under standard condition (STP), low channel mobility, small band gaps, and difficulty to integrate metal contacts. The latter poses a great challenge since metal/semiconductor interface significantly affects the transistor‘s performance. Some of these obstacles can be solved by using two-dimensional transition metal di-chalcogenides (TMDC) materials. In this study, we performed charge transport calculation based on density functional theory (DFT) followed by wave dynamics to evaluate the performance of six two-dimensional TMDC metal/semiconductor/metal systems. Each semiconductor monolayer was laterally connected, at both ends to metal contacts consisting of VS₂ or FeS₂ monolayers. We found that charge transport was more efficient in systems containing a CrS₂ semiconductor monolayer compared to systems with MoS₂ or WS₂ as the semiconductor monolayer. The electronic characterization of the monolayer TMDC materials by DFT estimates well the trend in charge transport efficiency calculated using wave packet dynamics.     

Tuning the pH-responsiveness capability of poly(acrylic acid-co-itaconic acid)/NaOH hydrogel: Design,swelling, and rust removal evaluation

The swelling behavior of poly(acrylic acid-co-itaconic acid)/NaOH hydrogel as well as its ability for iron and copper rust removal was studied and established for the first time. Through an experimental design, the influence of the synthesis parameters on hydrogel response was determined. It was found that pH-responsiveness dependence of hydrogel determines its application. In alkaline media, the hydrogel acted as superabsorbent, while in acidic, the most outstanding property was its pickling capability that allowed to clean carbon steel and copper metallic surfaces. Infrared, thermogravimetry, and scanning electron microscopy were performed to determine copolymer formation, thermal properties, and morphology. Metallic crystallographic phases formed during the corrosion processes were determined by X-ray diffractometer. Hydrogel adhesiveness followed by diffusion and dissolution of metal oxides species was identified as the main steps in the rust removal mechanism. This method offers a new, environmentally friendly perspective to eliminate corrosion from metallic surfaces compared with traditional strategies. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48403.     

Screening and enumeration of lactic acid bacteria in milk using three different culture media in Petrifilm Aerobic Count plates and conventional pour plate methodology

This study aimed to compare Petrifilm Aerobic Count (AC) plates and the conventional pour plate methodology using de Mann-Rogosa-Sharpe (MRS), Kang-Fung (KF) and Kang-Fung-Sol (KFS) culture media for screening and enumeration of lactic acid bacteria (LAB) in milk. Suspensions of 10 LAB species in reconstituted powder skim milk and 30 raw milk samples, without experimental inoculation, were tested. For selective enumeration, all samples were previously diluted in MRS, KF and KFS broths and then plated in Petrifilm AC and conventional pour plate methodology, using the same culture media with added agar. All plates were incubated at 37 degrees C for 48 h in anaerobic conditions. Differences in the counts were observed only for raw milk samples using KFS in conventional methodology, when compared with the counts obtained from MRS and KF (P0.05). The results showed excellent correlation indexes between both methodologies using the three culture media for LAB suspensions (r=0.97 for MRS, KF and KFS). For raw milk samples, the correlation indexes were excellent (r=0.97, for MRS) and good (r=0.84 for KF, and r=0.82 for KFS), showing some interference in Petrifilm AC when supplements were added, especially lactic acid. These results indicate the possibility of using Petrifilm AC plates for enumeration of LAB in milk, even with the use of selective supplements.     

pH- and heat-induced structural changes of bovine α-lactalbumin in response to oleic acid binding

Bovine α-lactalbumin (α-LA) is able to interact with fatty acids, resulting in structural changes that are potentially responsible for the HAMLET/BAMLET role. Different states of α-LA induced by pH, temperature and fatty acid binding have been examined. Evidences of the structural changes of α-LA in molten globule and native states in correlation with oleic acid (OA) binding are shown using fluorescence spectroscopy and in silico approach. In addition, the α-LA was subjected to automated docking analysis, to better understand the interaction with oleic acid, using the PatchDock algorithm. The experimental results demonstrate a more flexible conformation of the protein at pH 2.5 when compared to neutral pH, thus facilitating the oleic acid binding to α-LA. The quenching experiments indicate the remarkable increase in the content of molten globule state at pH 2.5 and a more compact and rigid structure for α-LA–OA complexes at pH 7.0. The docking results are consistent with the experimental data concerning the thermal stability of the α-LA–OA complex. α-LA in different conformations/complexes was sensitive to pH and temperature. Several different molecular species induced by pH, heat treatment and oleic acid binding were suggested. The structure of the protein was more flexible at acidic pH, therefore favoring the hydrophobic exposure.     

Separation of Acylglycerides Obtained by Enzymatic Esterification Using Solvent Extraction

New avenues to add value to glycerol are currently being explored. One of them is the synthesis of structured lipids through glycerol esterification. In this work we have analyzed the recovery and purification of dicaprin obtained by esterification of glycerol with capric acid (C) in heptane, mediated by Lipozyme RM IM. This is an intermediate step to obtain lipids MLM. In the first stage, the diglyceride synthesis MGM (being G a central HC–OH) was carried out. When M = C, the diglyceride is CGC. Recovery of the diglyceride CGC is required to carry out the esterification of the sn-2 position with palmitic acid (P), thus obtaining the triglyceride CPC. Different solvents were evaluated using Ecofac 1.0 (a molecular design software solvent) through a theoretical approach to explore the best solvents for the acylglycerides separation. Then, the performance of the selected solvents to separate dicaprin from mono and tricaprin was experimentally studied in a liquid–liquid extraction process. Previously, the remaining fatty acid had been neutralized. With liquid–liquid extraction in three simple steps, using ethanol/water, 94 % of the dicaprin obtained by enzymatic esterification was recovered with a purity of 89 % (wt%). It was also possible to obtain dicaprin with a purity of 97 % but with a yield of 56 %.     

Annual anomalies and trends for TOMS reflectivities (1978–2005) in the Southern Hemisphere

Annual anomalies of Lambertian equivalent reflectivity (LER) retrieved from the total ozone mapping spectrometer spanning the period November 1978–November 2005 were studied in the Southern Hemisphere, in a region bounded by 0° S and 60° S, and their trends were estimated. With the exception of few regions where the variable may represent the contribution of both cloudiness and snow, trends in LER anomalies provided an evolution of total cloudiness. On average, the study region experienced a net increase in LER values of 0.78 reflectivity units (RU) decade^?1; if only significant trend values are considered this figure increased to 1.18 RU decade^?1. The region that showed the largest upward trend, up to 4 RU decade^?1, was located over the eastern Pacific, off the coasts of Chile and Peru, where the presence of marine stratocumulus is frequent. Despite the overall positive trend there were regions that yielded a negative one, most notably the tropical latitudes of South America and Africa. The yearly zonal means also showed a positive trend at all latitudes, but significance occurred beyond 20° S only. Correlation maps between LER anomalies and five different circulation indices were also introduced. The indices with the highest and lowest number of significant correlation values were the Madden–Julian oscillation at 70° E and the quasi-biennial Oscillation, respectively.     

Investigations on Sweet Cherry Phenolic Degradation During Thermal Treatment Based on Fluorescence Spectroscopy and Inactivation Kinetics

Five anthocyanins were detected in the sweet cherry extract as follows: cyanidin 3-rutinoside, cyanidin 3-glucoside, peonidin 3-rutinoside, peonidin 3-glucoside, and pelargonidin 3-rutinoside, whereas the cyanidin 3-rutinoside was found to be in the highest amount. The effect of thermal treatment on the degradation of the polyphenolic compounds in sweet cherry extract was investigated in the range of 70–120 °C by means of fluorescence spectroscopy and spectrophotometric techniques. The fluorescence spectra were dominated by emission bands with maximum ranging from 356 nm at 25 °C to 350 nm at 110 °C. The heating of sweet cherry extract resulted in structural changes that led to a significant decrease in fluorescence intensity when increasing temperature. Degradation rate constants were estimated using a fractional conversion kinetic model. The activation energy values revealed a higher-temperature dependence of antioxidant activity, followed by anthocyanins, total polyphenols, and total flavonoids.     

Effects of social exclusion in trauma survivors with posttraumatic stress disorder.

Trauma survivors with posttraumatic stress disorder (PTSD) often experience or report social stigmatization and isolation. Williams (2001) provided an experimental paradigm to assess behavioral effects of social exclusion. This paradigm (face-to-face version) has been applied in a 2 × 2 group × experimental condition design. Participants in the PTSD group (N = 16) and the nontraumatized control group (N = 25) were randomly assigned to an exclusion or inclusion condition. The results showed interaction effects for main psychopathological assessments (depression, anxiety, psychoticism) and expected main effects for the majority of outcome measures (psychopathology, well-being, belonging, and meaningful existence). The research concludes that a general assumption of elevated levels of self-perceived social exclusion in PTSD patients has to be considered in terms of differentiated psychopathological effects of exclusion. (PsycINFO Database Record (c) 2010 APA, all rights reserved)