Michelina Catauro

Many important drugs in pharmaceutical applications are poorly soluble. Solubilization, which is diffusion through biological barriers, and the control of local administration are crucial steps for bioavailability and to avoid cytotoxic effects. Hybrid organic/inorganic biomaterials can incorporate drugs for in situ release after implantation. Molecular Mechanics (MM) and Molecular Dynamics (MD) simulations are useful tools for investigating intermolecular interactions between drug and biomaterial surfaces at the atomistic level for these applications. This work studies quercetin, a flavonoid drug important for its anti-inflammatory, antioxidant, and anticancer properties, and the amorphous SiO2 surface using a simulation protocol proposed in previous work related to ketoprofen drugs. After adsorption on the amorphous silica surface, the adsorption process of quercetin drug molecules at two different drug concentrations near a hydrated and then dried silica surface is investigated. Interestingly, these theoretical results are compared with experimental data obtained via Fourier Transform Infrared Spectroscopy (FT–IR) spectra related to quercetin molecules homogenously entrapped in a silica matrix obtained via the Sol–Gel method. Favorable H– bonds and some π–π interactions among drug molecules are crucial surface interactions for the new generation of biocompatible materials capable of incorporating anti-inflammatory agents for release into the human body.

In this study, an epoxy resin has been modified with different weight ratios of carboxyl‐terminated polybutadiene liquid rubber. The introduction of a pre‐reaction catalyst has been necessary to promote the reaction between the epoxy groups and the carboxylic acid groups of carboxyl‐terminated butadiene acrylonitrile copolymer. The occurred reaction has been confirmed by infrared spectroscopy analysis. The analysis of the mechanical properties has shown that the presence of elastomeric domains allows obtaining a matrix with greater flexibility. This allows making the material competitive for many applications such as adhesives and composite matrices where a high fracture toughness is required.

This work deals with developing a self-healing resin designed for aeronautical and aerospace applications. The bifunctional epoxy precursor was suitably functionalized to enhance its toughness to realize good compatibilization with a rubber phase dispersed in the hosting epoxy resin. Subsequently, the resulting mixture was loaded with healing molecules. The effect of the temperature on the epoxy precursor’s functionalization process was deeply studied. Fourier trans-former infrared (FT-IR) spectroscopy and dynamic mechanical analyses (DMA) evidenced that the highest temperature (160 °C) allows for obtaining a bigger amount of rubber phase bonded to the matrix. Elastomeric domains of dimensions lower than 500–600 nanometers were found well distributed in the matrix. Self-healing efficiency evaluated with the tapered double cantilever beam (TDCB) method evidenced a healing efficiency for the system functionalized at 160 °C higher than 69% for all the explored fillers. The highest value was detected for the sample with DBA, for which 88% was found. The healing efficiency of the same sample functionalized at 120 °C was found to decrease to the value of 52%. These results evidence the relevant role of the amount and distribution of rubber domains into the resin for improving the resin’s dynamic properties. The adopted strategy allows for optimizing the self-healing performance.