Publications by authors named "Chinmay V Mhatre"
Nanomaterials (Basel)
June 2023
Article Synopsis
- - The UiO-6x family of metal-organic frameworks is being studied for their potential to capture and destroy chemical warfare agents (CWAs), with a focus on understanding diffusion processes to improve material effectiveness.
- - Due to the large size of CWAs, direct molecular simulations are challenging with pristine UiO-66, so isopropanol (IPA) is used as a model molecule to investigate diffusion mechanisms in the framework.
- - The study reveals that hydrogen bonding interactions significantly affect the diffusion of IPA in UiO-66, leading to a substantial decrease in diffusion rates and showing a mixed behavior in mobility among IPA molecules during simulations.
