Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field.
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.
Han
Sang Soo
SS
Center for Nanocharacterization, Korea Research Institute of Standards and Science, 209 Gajeong-Ro, Yuseong-Gu, Daejeon 305-340, Republic of Korea. sangsoo@kriss.re.kr
Choi
Seung-Hoon
SH
van Duin
Adri C T
AC