Accurate Thermodynamics of Phenol Aggregates across Concentration and Temperature

Complete data, materials and analysis scripts pertaining to the molecular simulations and analysis supporting "Accurate Thermodynamics of Phenol Aggregates across Concentration and Temperature"

The repository contains the following files:

• workflows.zip: Commands used to run the simulations and perform the analyses, including custom scripts.

• trajs_0115mM.zip: MD trajectories from simulations at a nominal concentration of 0.115 M and at the different temperatures considered. These trajectories were used for both IR-spectrum reconstruction and van’t Hoff analyses.

• trajs_0450mM.zip: MD trajectories from simulations at a nominal concentration of 0.450 M and at the different temperatures considered. These trajectories were used for both IR-spectrum reconstruction and van’t Hoff analyses.

• trajs_1100mM_ir.zip: MD trajectories from simulations at a nominal concentration of 1.100 M and at the different temperatures considered. These trajectories were used for IR-spectrum reconstruction.

• trajs_1100mM_vanthoff.zip: MD trajectories from simulations at a nominal concentration of 1.100 M and at the different temperatures considered. These trajectories were used for the van’t Hoff analyses.