Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field

作者：Han Sang Soo^*; Choi Seung Hoon; van Duin Adri C T

来源：Chemical communications, 2010, 46(31): 5713-5715.

DOI：10.1039/c0cc01132k

We introduce the reactive force field (ReaxFF) simulation to predict the hydrolysis reactions and water stability of metal-organic frameworks (MOFs) where the simulation showed that MOF-74 has superior water-resistance compared with isoreticular IRMOF-1 and IRMOF-10.

• 出版日期2010