Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field

Tomoko Mizuguchi, Katsumi Hagita, Susumu Fujiwara, Takeshi Yamada
2019 Figshare  
The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution function and diffusion coefficient of water were calculated, and the values at the centre of the pore agreed well with experimental values for real water. In addition, the pore was divided into thin coaxial layers, and the average number of hydrogen bonds,
more » ... f hydrogen bonds, hydrogen bond lifetime and hydrogen bond strength were calculated as a function of the radial distance from the pore central axis. The analysis showed that hydrogen bonds involving silanol (Si–OH) have a longer lifetime, although the average number of hydrogen bonds per atom does not change from that at the pore centre. The longer lifetime, as well as smaller diffusion coefficient, of these hydrogen bonds is attributed to their greater strength.
doi:10.6084/m9.figshare.9638705 fatcat:mvvsenfmxbga7ctd5hqpcwy3qa