These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups.
    Author: Zhang K, Nalaparaju A, Chen Y, Jiang J.
    Journal: Phys Chem Chem Phys; 2014 May 28; 16(20):9643-55. PubMed ID: 24727907.
    Abstract:
    A molecular simulation study is reported for biofuel purification in six zeolitic imidazolate frameworks (ZIF-8, -25, -71, -90, -96 and -97) with different functional groups. For pure ethanol and water, the predicted adsorption isotherms agree fairly well with experimental data. Hydrogen bonding has an important effect on the adsorption of ethanol and water. In hydrophilic ZIFs (ZIF-90, -96 and -97) with polar groups, adsorption capacities are higher than in hydrophobic counterparts (ZIF-8, -25 and -71). The atomic charges in symmetrically functionalized ZIF-8, -25, and -71 are found to have an indiscernible effect on adsorption, in remarkable contrast to asymmetrically functionalized ZIF-90, -96 and -97. For ethanol-water mixtures representing the biofuel, the selectivity of ethanol-water drops with increasing ethanol in mixtures. It is revealed that the selectivity is determined primarily by framework hydrophobicity as well as the cage size. Among the six ZIFs, ZIF-8 exhibits the highest selectivity. This simulation study provides a microscopic insight into the adsorption of ethanol and water in various ZIFs, reveals the significant role of functional groups in governing biofuel purification, and would facilitate the development of new nanoporous materials for high-efficacy liquid separation.
    [Abstract] [Full Text] [Related] [New Search]