A theoretical kinetic study of the reactions of NH2 radicals with methanol and ethanol and their implications in kinetic modeling

Amino (NH₂) radicals play a central role in the pyrolysis and oxidation of ammonia. Several reports in the literature highlight the importance of the reactions of NH₂ radicals with fuel in NH₃-dual-fuel combustion. Therefore, we investigated the reactions of NH₂ radicals with methanol (CH₃OH) and ethanol (C₂H₅OH) theoretically. We explored the various reaction pathways by exploiting CCSD(T)/cc-pV(T, Q)Z//M06-2X/aug-cc-pVTZ level of theory. The reaction proceeds via complex formation at the entrance and exit channels in an overall exothermic process. We used canonical transition state theory to obtain the high-pressure limiting rate coefficients for various channels over the temperature range of 300–2000 K. We discerned the role of various channels in the potential energy surface (PES) of NH₂ + CH₃OH/C₂H₅OH reactions. For both reactions, the hydrogen abstraction pathway at the OH-site of alcohols plays a minor role in the entire T-range investigated. By including the title reactions into an extensive kinetic model, we demonstrated that the reaction of NH₂ radicals with alcohols plays a paramount role in accurately predicting the low-temperature oxidation kinetics of NH₃-alcohols dual fuel systems (e.g., shortening the ignition delay time). On the contrary, these reactions have negligible importance for high-temperature oxidation kinetics of NH₃-alcohol blends (e.g., not affecting the laminar flame speed). In addition, we calculated the rate coefficients for NH₂ + CH₄ = CH₃ + NH₃ reaction that are in excellent agreement with the experimental data.     

Silica–silver core–shell particles for antibacterial textile application

The silica–silver core–shell particles were synthesized by simple one pot chemical method and were employed on the cotton fabric as an antibacterial agent. Extremely small (1–2 nm) silver nanoparticles were attached on silica core particles of average 270 nm size. The optimum density of the nano silver particles was found which was sufficient to show good antibacterial activity as well as the suppression in their surface plasmon resonance responsible for the colour of the core–shell particle for antibacterial textile application. The change in the density and size of the particles in the shell were monitored and confirmed by direct evidence of their transmission electron micrographs and by studying surface plasmon resonance characteristics. The colony counting method of antibacterial activity testing showed excellent results and even the least silver containing core–shell particles showed 100% activity against bacterial concentration of 10⁴ colony counting units (cfu). The bonding between core–shell particles and cotton fabric was examined by X-ray photoelectron spectroscopy. The antibacterial activity test confirmed the firm attachment of core–shell particles to the cotton fabric as a result 10 times washed sample was as good antibacterial as that of unwashed sample. The bacterial growth was inhibited on and beneath the coated fabric, at the same time no zone of inhibition which occurs due to the migration of silver ions into the medium was observed indicating immobilization of silver nanoparticles on silica and core–shell particles on fabric by strong bonding.     

Photovoltaics literature survey (no. 78)

In order to help keep readers up‐to‐date in the field each issue of Progress in Photovoltaics will contain a list of recently published journal articles most relevant to its aims and scope. This list is drawn from an extremely wide range of journals, including IEEE Transactions on Electron Devices, Journal of Applied Physics, Applied Physics Letters, Progress in Photovoltaics and Solar Energy Materials and Solar Cells. To assist the reader, the list is separated into broad categories, but please note that these classifications are by no means strict. Also note that inclusion in the list is not an endorsement of a paper's quality. If you have any suggestions please email Santosh Shrestha at mailto: s.shrestha@unsw.edu.au .

     

Photovoltaics literature survey (No. 114)

In order to help keep readers up‐to‐date in the field each issue of Progress in Photovoltaics will contain a list of recently published journal articles most relevant to its aims and scope. This list is drawn from an extremely wide range of journals, including IEEE Transactions on Electron Devices, Journal of Applied Physics, Applied Physics Letters, Progress in Photovoltaics and Solar Energy Materials and Solar Cells. To assist the reader, the list is separated into broad categories, but please note that these classifications are by no means strict. Also note that inclusion in the list is not an endorsement of a paper's quality. If you have any suggestions please email Santosh Shrestha at s.shrestha@unsw.edu.au .