Thermal analysis during bone drilling using rigid polyurethane foams: numerical and experimental methodologies

Osteotomy or bone cutting is a common procedure in orthopaedic surgery, mainly in the treatment of fractures and reconstructive surgery. However, the excessive heat produced during the bone drilling process is a problem that counters the benefits of this type of surgery, because it can result in thermal osteonecrosis, bone reabsorption and damage the osseointegration of implants. The analysis of different drilling parameters and materials can allow to decrease the temperature during the bone drilling process and contribute to a greater success of this kind of surgical interventions. The main goal of this study was to build a numerical three-dimensional model to simulate the drilling process considering the type of bone, the influence of cooling and the bone density of the different composite materials with similar mechanical properties to the human bone and generally used in experimental biomechanics. The numerical methodology was coupled with an experimental methodology. The use of cooling proved to be essential to decrease the material damage during the drilling process. It was concluded that the materials with less porosity and density present less damage in drilling process. The developed numerical model proved to be a great tool in this kind of analysis. © 2016, The Brazilian Society of Mechanical Sciences and Engineering.

Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution

The solvation of cyano- (CN-) based ionic liquids (ILs) and their capacity to establish hydrogen bonds (H-bonds) with water was studied by means of experimental and computational approaches. Experimentally, water activity data were measured for aqueous solutions of ILs based on 1-butyl-3-methylimidazolium ([BMIM](+)) cation combined with one of the following anions: thiocyanate ([SCN](-)), dicyanamide ([DCA](-)), or tricyanomethanide ([TCM](-)), and of 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][TCB]). From the latter data, water activity coefficients were estimated showing that [BMIM][SCN] and [BMIM][DCA], unlike [BMIM][TCM] and [EMIM][TCB], are able to establish favorable interactions with water. Computationally, the conductor like screening model for real solvents (COSMO-RS) was used to estimate the water activity coefficients which compare well with the experimental ones. From the COSMO-RS results, it is suggested that the polarity of each ion composing the ILs has a strong effect on the solvation phenomena. Furthermore, classical molecular dynamics (MD) simulations were performed for obtaining an atomic level picture of the local molecular neighborhood of the different species. From the experimental and computational data it is showed that increasing the number of CN groups in the ILs' anions does not enhance their ability to establish H-bonds with water but decreases their polarities, being [BMIM][DCA] and [BMIM][SCN] the ones presenting higher propensity to interact.