(632c) Stability And Sorption Behavior Of Thiamine Hydrochloride Hydrates
- Conference: AIChE Annual Meeting
- Year: 2007
- Proceeding: 2007 Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Thursday, November 8, 2007 - 4:10pm-4:30pm
Monte Carlo simulations in isotension-isothermal and Gibbs ensemble are carried out to investigate the stability and sorption behavior of the nonstoichiometric hydrate (NSH), isomorphic desolvate (ID), and hemihydrate (HH) of thiamine hydrochloride at different temperatures and relative humidities. The TraPPE and TIP4P force fields are used to model thiamine hydrochloride and water, respectively. The simulations provide molecular-level understanding on the different sorption behavior of these pharmaceutical polymorphs.