Screening of metal-organic frameworks for water adsorption heat transformation using structure-property relationships.

ABSTRACT: It is of great importance to correlate the water adsorption performance of MOFs to their physicochemical features in order to design and prepare MOFs for applications in adsorption heat transformation. In this work, both data analysis from existing studies and Grand Canonical Monte Carlo molecular simulation investigations were carried out. The results indicated that the highest water adsorption capacity was determined by the pore volume of MOF adsorbents, while there was a linear correlation interrelationship between isosteric heats of adsorption and the water adsorption performance at a low relative pressure. More detailed analysis showed that the charge distribution framework and pore size of MOFs contributed together to the hydrophilicity. Electrostatic interaction between water molecu

SUBMITTER: Xu M 

PROVIDER: S-EPMC9056766 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature