Parallel reactive molecular dynamics simulations were used to statistically analyze chemical reactions between tri-cresyl phosphate (TCP) and an amorphous iron oxide surface. To accurately model this system, a new parameter set for Fe/P/O interactions within the ReaxFF framework was developed. Using the new parameter set, 100 parallel simulations of a single TCP molecule on an amorphous iron oxide surface were run to capture multiple possible reactions at temperatures ranging from 300 to 700 K. The frequency of TCPsurface reactions for each atom type and each unique reaction site on the TCP was analyzed across the range of temperatures. Finally, the composition of the material chemisorbed to the surface was determined and compared to results from previously reported experimental measurements of TCP films in oxygen deficient environments. The results are specifically relevant to TCP, but the parallel reactive simulation approach and statistical analysis of reaction sites can be applied more generally to a range of chemical systems, particularly those involving complex molecules and disordered surfaces where many different reactions are possible.

Developing highly stable materials for harmful ion detection in a water environment is of much importance and challenging. Here, two three-dimensional porous structures (termed as Eu-MOF and Tb-MOF) were successfully constructed by the strategy of anchoring Eu3+/Tb3+ and rigid 1,2,4,5-benzenetetracarboxylic acid (H4BTEC) imidazole units (H3ICA) onto its frameworks. The obtained Eu-MOF and Tb-MOF display high water stability and fluorescence stability up to 30 days. Furthermore, luminescent studies reveal that Eu-MOF and Tb-MOF show rapid, recursive, and simultaneous sensing Fe3+ and Cr2O7 2–/CrO4 2– ions in water. In addition, the sensing function possesses remarkable cyclicity and selectivity even with the existence of other analogous ions.

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An anionic metal-organic framework (MOF) with 1D nanotube channels has been constructed. The charge and size dependent ion-exchange of cationic dyes was investigated. Rho@1 could be used as a dual-emitting fluorescent sensor for sensing explosives by self-referencing energy transfer behaviors.

Five isostructural ‘pillared-layer’ MOFs have been constructed depending on the adjustable lengths and functions of pillar ligands. In addition, 1–5 can be used to separate dye molecules based on the size-exclusion effect.