A computational approach to characterize formation of a passivation layer in lithium metal anodes

Li metal anode is the “Holy Grail” material of advanced Lithium-ion-batteries (LIBs). However, it is plagued by uncontrollable dendrite growth resulting in poor cycling efficiency and short-circuiting of batteries. This has spurred a plethora of research to understand the underlying mechanism of dendrite formation. While experimental studies suggest that there are complex physical and chemical interactions between heterogeneous solid-electrolyte interphase (SEI) and dendrite growth, most of the studies do not reveal the mechanisms triggering these interactions. To deal with this knowledge gap, we propose a multiscale modeling framework which couples kinetic Monte Carlo and Molecular Dynamics simulations. Specifically, the model has been developed to account for (a) heterogeneous SEI, (b) dendrite-SEI interactions, and (c) effect of electrolyte on Li electrodeposition and potential dendrite formation. This allows the proposed computational model to be extended to various electrolytes and SEI species and generate results consistent with previous experimental studies.     

On the association between poly(vinyl alcohol) and sodium dodecyl sulfate and its effect on liquid–liquid interfacial tension: A mathematical model

Association between poly(vinyl alcohol-co-vinyl acetate) copolymer (PVA) and sodium dodecyl sulfate (SDS) was studied experimentally and theoretically. It was found that, for the ethyl acetate-aqueous phase interface in which PVA was previously adsorbed, the interfacial tension (γ) increases abruptly to a maximum and then exhibits a relatively mild decay with the addition of SDS to the aqueous phase. The theoretical results indicate that vinyl acetate (VAc) segments determine γ. However, for relatively low concentrations of SDS (C_SDS), this latter plays a major role because through its association with the VAc segments it modulates the extent to which PVA is adsorbed at the interface, indirectly determining the value of γ. As C_SDS approaches to the CMC value for SDS, its influence on γ decreases because SDS tends to self-assembly rather than associates with VAc. These model predictions are consistent with experimental findings reported in the literature.     

Determination of tylosin in milk samples by poly(ethylene terephthalate)-based molecularly imprinted polymer

Poly(ethylene terephthalate)-based molecularly imprinted polymers (MIPs) were synthesized, and their recognition capability was evaluated. Adsorption isotherm was described by the Langmuir model and the maximum adsorption capacity of MIP_Ty reached 172.4 mg g⁻¹ in water at pH 6.2. A recognition coefficient of 1.17 was obtained. A solid-phase extraction cartridge was manufactured and its behavior was evaluated for tylosin extraction from aqueous and milk samples. An off-line SPE-UV method was applied. An acceptable linearity was obtained in the range of 1–20 μg ml⁻¹ and the average recovery at three spike levels in milk samples was higher than 92%. The limit of quantification was 2.6 × 10⁻² μg ml⁻¹. The manufactured SPE cartridge has a great potential for clean-up processes in complex media. The cartridge offers a fast and sensitive option to the existing sorbents for extracting this drug from milk samples.     

Anti‐Oxygen Leaking LiCoO2

LiCoO₂ is a prime example of widely used cathodes that suffer from the structural/thermal instability issues that lead to the release of their lattice oxygen under nonequilibrium conditions and safety concerns in Li‐ion batteries. Here, it is shown that an atomically thin layer of reduced graphene oxide can suppress oxygen release from Li_xCoO₂ particles and improve their structural stability. Electrochemical cycling, differential electrochemical mass spectroscopy, differential scanning calorimetry, and in situ heating transmission electron microscopy are performed to characterize the effectiveness of the graphene‐coating on the abusive tolerance of Li_xCoO₂. Electrochemical cycling mass spectroscopy results suggest that oxygen release is hindered at high cutoff voltage cycling when the cathode is coated with reduced graphene oxide. Thermal analysis, in situ heating transmission electron microscopy, and electron energy loss spectroscopy results show that the reduction of Co species from the graphene‐coated samples is delayed when compared with bare cathodes. Finally, density functional theory and ab initio molecular dynamics calculations show that the rGO layers could suppress O₂ formation more effectively due to the strong C? O_cathode bond formation at the interface of rGO/LCO where low coordination oxygens exist. This investigation uncovers a reliable approach for hindering the oxygen release reaction and improving the thermal stability of battery cathodes.     

The Anomalous Optical Conductivity of Metallic La2?xSrxCuO4

The in-plane optical conductivity of three metallic La_2–x Sr _x CuO₄ single crystals with 0.10 x 0.15 has been studied between 30 and 295 K. Strong peaks in the far-infrared are observed, which cannot be explained by Drude-like models. Their similarity with peaks reported in Cu–O ladders with one-dimensional charge-ordering, their extremely low frequency, and their behavior with temperature allows us to conclude that those anomalous features are excitations of charge stripes in the Cu–O planes.     

Thermal unfolding of β‐lactoglobulin, α‐lactalbumin,and bovine serum albumin. A thermodynamic approach

Heat‐treatment is one of the most commonly used processes in food preparation technology. An understanding of the thermodynamics of protein stability and of conformational changes of proteins, acquired through the measurement of the denaturation temperature, is therefore of particular importance. This paper attempts to shed light on the interpretation of recent calorimetric data on the thennal denaturation of bovine β‐lactoglobulin, α‐lactalbumin, and bovine serum albumin by showing that thermodynamic parameters of heat‐induced unfolding, measured by differential scanning calonmetry, are closely related to the prevailing chemical conditions such as pH, concentration of ions, protein purity, and protein concentration.     

Identifying crash-prone locations with quantile regression

Identifying locations that exhibit the greatest potential for safety improvements is becoming more and more important because of competing needs and a tightening safety improvement budget. Current crash modeling practices mainly target changes at the mean level. However, crash data often have skewed distributions and exhibit substantial heterogeneity. Changes at mean level do not adequately represent patterns present in the data. This study employs a regression technique known as the quantile regression. Quantile regression offers the flexibility of estimating trends at different quantiles. It is particularly useful for summarizing data with heterogeneity. Here, we consider its application for identifying intersections with severe safety issues. Several classic approaches for determining risk-prone intersections are also compared. Our findings suggest that relative to other methods, quantile regression yields a sensible and much more refined subset of risk-prone locations.     

Evaluation of a child passenger safety class in increasing parental knowledge

Background

Child passenger restraint systems have been found to greatly reduce the risk of injury and death among child passengers. However, nearly half of the children who died in 2009 as a result of motor vehicle crashes were completely unrestrained. Our global hypothesis is that parents and other caregivers failed to restrain children due to a lack of child passenger seat education and practice. In this report, we postulate that a car seat class will improve the basic understanding of child passenger safety. The objective of the study was to evaluate the effectiveness of a car seat class in increasing parental knowledge about child passenger safety.

Methods

Car seat classes were held at a Level 1 pediatric trauma center every other Tuesday for ten months. The curriculum consisted of: child passenger safety laws discussion, a 21-min video on the use of child safety seats followed by a 15-min discussion about the video, 15 min of discussing the different types of car seats, and hands-on training on how to properly install and use child restraints. Free car seats were provided to eligible parents. The pre-test was administered at the beginning of class and the post-test at the end of the class. McNemar's test and a paired t-test were used to compare pre- and post-test scores. Test scores were also stratified by language spoken.

Results

Forty-four classes were held and a total of 491 parents/caregivers attended the classes. An increase in knowledge was found for all survey questions. Mean knowledge score for the post-test was 3.10 points higher compared to the mean knowledge score from the pre-test. Mean difference in knowledge scores for English-speaking participants were higher than Spanish-speaking participants.

Conclusion

Lack of knowledge and low risk perception have frequently been cited as barriers for the use of child passenger restraints. Our intervention attempted to eliminate these barriers. We found that this intervention was effective at increasing parental knowledge about child passenger safety. The results of this study may be used to design and implement future interventions in multicultural settings.     

Evaluation of an enforcement program to reduce tobacco sales to minors

OBJECTIVES: This study evaluated an active enforcement program to increase retailers' compliance with the law prohibiting tobacco sales to minors. METHODS: Tobacco sales to minors were monitored in 319 outlets in 6 pairs of communities in Erie County, New York. One community in each pair was randomly assigned to an enforcement intervention. RESULTS: Retailers' compliance with the law increased from 35% in 1994 to 73% in 1995. However, the change in compliance rates was roughly the same for stores in the enforcement and nonenforcement communities. CONCLUSIONS: Active compliance checking of retail outlets as a strategy to reduce illegal tobacco sales to minors may only be necessary insofar as it contributes to an increase in retailers' perception that the threat of enforcement is real.