The structure and dynamics of liquids is strongly influenced upon confinement. Water in nanoscale confining environments is a key element in many biological, material, and geological systems. Despite advances in synthetic techniques, the understanding of the chemistry in nanoscale pores is still relatively limited. Experimental studies indicate that confinement can have a significant effect on water dynamics, but the molecular level origins are not always clear. Probing these changes can be challenging, but vibrational spectroscopy has emerged as a powerful tool for investigating their behavior. A critical, evolving component of this approach is a detailed understanding of the connection between spectroscopic features and molecular-level details. We use molecular dynamics simulations to simulate the linear infrared (IR) and Raman spectra for isotopically dilute HOD in D<sub>2</sub>O confined in hydroxylated amorphous silica slit pores. Results are compared with obtained experimental spectra. The effect of slit pore width and surface hydroxyl density on the vibrational spectra are investigated. The influence of temperature and salt concentration are also discussed.

Simulations of the IR and raman spectra of water confined in amorphous silica slit pores

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.