Silica/Alginate Hybrid Super Skin Coat: An Extensive Review and Molecular Dynamic Simulation

Abstract

Background: Silica aerogels, known for their low density and high surface area, have been a subject of intense research in the field of material sciences with diverse applications including insulation, electronics, and many more. Hybrid silica aerogels, in particular, have attracted a lot of interest due to the presence of organic compounds that are bonded to the silica. In this study, we propose a computational model of a hybrid silica aerogel using tetra methoxy silicane (TMOS) and alginate. We investigate the interaction of TMOS and alginate with water molecules using molecular dynamics (MD) simulations to determine the porosity of the hybrid silica aerogel. Methods: The proposed computational model of the hybrid silica aerogel was solvated with water and subjected to MD simulations at a neutral pH and 300K. A 100ns simulation was performed to estimate the interaction of the model with water molecules and to check if the porosity was obtained. The challenges encountered while constructing the computational model and characterizing the trajectory are discussed in chapter 5 of this study. A test-case scenario of the hybrid model in an explicit solvent environment is presented in chapter 6, along with the results of the 100ns simulation. Results: Post-processing of the trajectory indicated that TMOS and alginate form interactions with water molecules, leading to the dispersion of the system under study. However, examination of the ordered configuration at t=0ns and t=100ns reveals that the hybrid silica aerogel maintains its porous nature. Further long time-scale dynamics-based studies can be performed to estimate various physio-chemical properties of the hybrid 4 silica gel. Overall, the proposed computational model and the results obtained from the MD simulations provide valuable insights into the behavior of hybrid silica aerogels in aqueous environments.