Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study.

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO2) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke's three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6-31G* basis set. This research investigates the adsorption behavior of CO2 and CO molecules on pristine and silicon-doped aluminum nitride nanotubes (AlNNTs) and examines their implications for sensor applications. The study assesses each system's adsorption energy, sensing potential, and recovery time to gain insights into their binding strength and practical viability. For CO2 adsorption on (5,5) AlNNT, significant adsorption energy of -24.36 kcal/mol was observed, indicating a strong binding to the nanotube surface, with a sensing potential of 8.95%. However, the slow recovery time of approximately 4.964 days may limit its real-time application. Si-(5,5) AlNNT exhibited a CO2 adsorption energy of -19.69 kcal/mol, a sensing potential of 5.40%, and a relatively short recovery time of approximately 2.978 min, making it a promising candidate for CO2 sensing. CO adsorption on (5,5) AlNNT showed an adsorption energy of -25.20 kcal/mol, a sensing potential of 9.095%, but a longer recovery time of approximately 20.130 days. Si-(5,5) AlNNT displayed a high CO adsorption energy of -20.78 kcal/mol, a sensing potential of 4.29%, and a recovery time of approximately 18.320 min. These findings provide insights into the adsorption characteristics of carbon molecules on AlNNTs, highlighting their potential for CO2 and CO sensing applications.

Vulcanization kinetics and reinforcement behaviour of natural rubber-carbon black composites: Addition of Shea-butter versus aromatic oil as plasticizers.

This work is a comparative study between Shea butter (SB) and treated distillate aromatic extract oil (TDAE) as plasticizers in the vulcanization of natural rubber (NR)- carbon black (CB) vulcanizates (-CB-S-NR-). The plasticized -CB-S-NR- composites extended scorch (Ts2) and optimum (T90) curing times. The delays in crosslinking reaction were suspected to be due to the increased viscosity (ML) and insulation of the reacting species (NR, CB, Sulfur and other curing aids) by the films of plasticizers. This effect increased the activation energy (Ea (KJ/mol)) for vulcanization. The -CB-S-NR- without plasticizer SB (SBO), showed higher ML, crosslinking density index (ΔM), rheological strength (MH) and low cure reversion properties than others. In comparison, the SB loaded -CB-S-NR- composites showed improvement in ML, ΔM, T90, with lowers Ea (KJ/mol) than TDAE samples. Also, the SB compounds exhibited higher Young's modulus Eo(MPa) than SBO and TDAE compounds. For instance, the Eo(MPa) of SB5 was over 7 and 1200 % higher than SBO and STD5 respectively. However, -CB-S-NR- filled with TDAE generally showed higher strength(MPa), attributed to stronger CB-NR interactions. Therefore, environmentally friendly SB could replace petroleum based oils for compounding rubbers.