7th Challenge Frequently Asked Questions (FAQ)

  1. Will COSMO-RS or other similar methods be considered for judging in the competition?
    Ultimately, the anonymous expert judges will decide whether or not any particular entry fits the requirements for being included in the judging: "Any theory/modeling/simulation method can be used.  However, only submissions that rely primarily on molecular modeling and simulation methods will be scored and judged for the Challenge competition."  Based on that description, we assume COSMO-based methods would be allowed.  However, the question can't be answered without knowing more details about the submission.  For example, a submission that used molecular modeling but only as a minor part of a mostly empirical, data-mining approach would probably not be allowed for the judging (since that submission wouldn't be relying primarily on a molecular modeling and simulation method).  Anyone who has concerns is welcome to submit a reasonably detailed description of their approach to solving the problem for "pre-approval" from the judges. (2012/03/26)
  2. Do you know whether and where a structure file for BCR-704 Faujasite can be found?
    Links to some detailed information about the FAU type of structure (and about BCR-704 in particular) have been included in the problem description: for example, the Si/Al ratio and the fact that it is a calcium aluminum silicate.  Presumably, the participants will have to build the structure themselves and make decisions about the Al substitutions and the Ca ions, etc. given the characterization data that is available. (2012/03/26)
  3. Will the zeolite be considered hydrated during adsorption isotherm calculations?
    Experimentally, the zeolite should be degassed thoroughly before adsorption measurements to remove any moisture or adsorbed gases.  Any adsorbed water will affect the pore volume and surface area results.  For the benchmark studies, the degassing procedure mentioned in the BCR-704 certificate of analysis has been used. The procedure is based on thermogravimetric investigations of the zeolite material.  The important steps of the procedure are described as below. 
    • Starting at room temperature, the zeolite was heated up to about 80˚C under vacuum. 
    • When a low residual pressure was achieved, the temperature was increased slowly up to 120˚C at about 1 Kelvin per minute.  In this temperature range, the main portion of water was expelled. 
    • Slowly increased the temperature up to 350˚C and continued evacuating between 5-16 hours. Overnight degassing is preferable. 
    The physisorption instrument works based on static volumetric method and there is no hydration during the analysis provided the adsorbate being used is of ultra high purity and free of moisture. (2012/08/22)


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