The three-dimensional coordinates of each zeolite framework were obtained from the International Zeolite Association Structure Database. It should be noted that the BEA structure was chosen to model Ti-BEA materials. One Si atom for every 5 unit cells was random selected and substituted for a Ti atom. An additional constraint for Ti placement in Ti-MFI was introduced such that Ti atoms were sited in either T3, T7, T8, T10, or T12 positions as previously characterized by Hijar et al. For modeling zeolite pores with silanol defects, approximately 5 (SiOH) 4 defects per unit cell were randomly placed under the condition that defects may not occupy adjacent tetrahedral sites. Approximately 15 unit cells were constructed and solvated with TIP5P water molecules. The silica forcefields derived by Emami et al. were used to parameterize the zeolite framework. Parameters involving Ti atoms were obtained from UFF. The tleap package of AmberTools was used to construct the MD systems. The system was first minimized for 5,000 steps using the steepest descent method, followed by 45,000 steps using a conjugate gradient method. The system was then heated from 0 K to 313 K at NPT conditions. Production simulations were implemented using the AMBER18 molecular dynamics package using the pmemd GPU accelerated module under constant NPT conditions, periodic boundary conditions, and a 2 femtosecond integration timestep. Temperature (313 K) and pressure (1 atm) were maintained using Berendsen thermostat and barostat, respectively. Bonds involving hydrogen atoms were constrained using the SHAKE algorithm. Electrostatic interactions were treated using the Partial Mesh Ewald method with a nonbonded distance cutoff set at 10 Å. Each system was simulated for 1 µs. Trajectory snapshots were saved every 100 ps during production simulations and were visualized using Visual Molecular Dynamics (VMD) software. The average number of hydrogen bonds formed per water molecule <N HB > MD was calculated as the total number of hydrogen bonds formed normalized by the total number of water molecules within a given zeolite framework. Hydrogen bonds were further differentiated based on the identity of the donor-acceptor pair. Hydrogen bonds that involved the surface silanol groups were classified as water-surface (W-S) hydrogen bonds, while hydrogen bonds involving other water molecules were labeled as water-water (W-W) hydrogen bonds.