[26p-E206-1~14] CS.6 Code-sharing Session of 6.5 & 7.6

[26p-E206-7] First-principles Simulation Study on the Proton Transfer and Weakening of Silane Coupling under Wet Conditions

〇Shuji Ogata¹, Masayuki Uranagase¹ (1.Nagoya Inst. Tech.)

Keywords:silane coupling, deprotonation, alkaline condition

Silane coupling is commonly used to connect organic polymers to inorganic substrates for surface modification and composite material fabrication. It is known that the covalent bonds that form between the silane coupling agent and hydroxylated silica weaken under alkaline conditions. We theoretically investigated the microscopic mechanisms of this phenomenon by combining first-principles calculations of the deprotonation free energy with density functional theory, bond-breaking transition-state barrier energy calculations, and DFT-based molecular dynamics simulations.