Accelerating the detection of unfeasible hypothetical zeolites via symmetric local interatomic distance criteria

In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.

Analysis of coseismic effect on temperature in the Three Gorges well network

Through the Three Gorges well network, we examine different coseismic changes in water temperature caused by local earthquakes since 2008, and offer a mechanistic explanation.The relations between the coseismic changes in water temperature and the parameters of distant and local earthquakes are deduced.

Distinct potential aerosol masses under different scenarios of transport at a suburban site of Beijing

In order to evaluate the secondary aerosol formation potential at a suburban site of Beijing,in situ perturbation experiments in a potential aerosol mass（PAM） reactor were carried out in the winter of 2014.The variations of secondary aerosol formation as a function of time,OH exposure,and the concentrations of gas phase pollutants and particles were reported in this study.Two periods with distinct secondary aerosol formation potentials,marked as Period Ⅰ and Period Ⅱ,were identified during the observation.In Period Ⅰ,the secondary aerosol formation potential was high,and correlated well to the air pollutants,i.e.,SO2,NO2,and CO.The maximal secondary aerosol formation was observed with an aging time equivalent to about 3 days of atmospheric oxidation.In period Ⅱ,the secondary aerosol formation potential was low,with no obvious correlation with the air pollutants.Meanwhile,the aerosol mass decreased,instead of showing a peak,with increasing aging time.Backward trajectory analysis during the two periods confirmed that the air mass in Period Ⅰwas mainly from local sources,while it was attributed mostly to long distance transport in Period Ⅱ.The air lost its reactivity during the long transport and the particles became highly aged,resulting in a low secondary aerosol formation potential.Our experimental results indicated that the in situ measurement of the secondary aerosol formation potential could provide important information for evaluating the contributions of local emission and long distance transport to the aerosol pollution.