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Item type:Publication, Exploring the modelling of gold anisotropic nanoparticles’ optical properties as a promising tool for detection systems design(Multidisciplinary Digital Publishing Institute (MDPI), 2024-12-01)Gold nanoparticles have been a central topic in the last few decades due to their excellent optical properties that can be exploited in many applications, including food analysis, materials science, and biomedicine. The basis of these unique optical properties is the phenomenon known as localized surface plasmon (LSP), which relays in the collective oscillation of the conduction band electrons in the nanoparticle when excited by electromagnetic radiation. The optical properties of the nanoparticles are critical for selecting the best nanomaterials for each application, a key factor for optimum performance, and can be tuned due to their dependence on the geometry and size of the nanoparticles, as well as the polarization of the light beam. Here, we conducted simulations to study the tunable optical properties and local electric field distribution of three types of gold nanoparticles, cubes (AuNC), boxes (AuNB), and triangular prisms (AuNT), which have relatively simple synthetic routes. Finally, we compared these results with experimental data and described possible synthetic routes to discuss the positive and negative aspects of using each type of nanoparticle for potential applications.1 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Chitosan Eco-Friendly Approach to Oil Spill Cleanup: A Combined 2D TD-NMR Relaxation and Computational Modeling Study(Springer Science+Business Media, 2026-01-01)This work investigates the molecular interaction between chitosan, an effective and eco-friendly biopolymer, and crude oil components within petroleum emulsions. This mechanistic investigation combines 2D TD-NMR relaxation and computational modeling to understand chitosan’s role as an adsorbent and demulsifier for applications in environmental remediation. We applied a medium molecular mass chitosan to a series of six petroleum emulsions, spanning a representative range of medium and heavy crude oils (viscosities from 32.52 to 182.07 mm2.s-1 at 20 °C). The 2D D-T2 correlation maps were generated using the PFG-CPMG (Pulsed Field Gradient-Carr-Purcell-Meiboom-Gill) sequence to resolve the changes in oil and water mobility following chitosan addition. The key result is the observation of a characteristic shift in the diffusion coefficient (D) and transverse relaxation time (T2) of the oil component upon chitosan introduction. This shift provides direct evidence of the molecular interaction and the disruption of the emulsion stabilizing film. Furthermore, molecular modeling confirms strong water binding, complementing the TD-NMR findings. Overall, the study successfully demonstrates the utility of TD-NMR and molecular dynamics for mechanistic assessment, providing crucial, direct insight into the demulsification role of chitosan within petroleum emulsions.