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Investigating the negative thermal expansion of zeolites through computer modelling

Investigating the negative thermal expansion of zeolites through computer modelling. Inigo Slijepcevic , Prasanna Sellathurai , R alph Pompeus , Ayako Ishii. “Somewhere, something incredible is waiting to be known”. -Carl Sagan. Zeolites. M icroporous C rystalline solids

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Investigating the negative thermal expansion of zeolites through computer modelling

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  1. Investigating the negative thermal expansion of zeolites through computer modelling InigoSlijepcevic, PrasannaSellathurai, Ralph Pompeus, Ayako Ishii

  2. “Somewhere, something incredible is waiting to be known” -Carl Sagan

  3. Zeolites • Microporous • Crystalline solids • Aluminium, Oxygen and Silicon • Water purification • Catalytic • Chemical uses

  4. What We Used • Linux based program • QMUL supercomputer cluster • Ran complicated jobs • Simulated model of atoms

  5. Task • Our task was to investigate the thermal expansion properties of any of the 197 known zeolites. PUN |(C5H14N)+18|[Ge28Al8O72]-PUN OBW |K44 (H2O)96| [Be22 Si54 O150]-OBW JOZ |K14(N(C2H5)4)2|[Si32Be8O80]-JOZ GOO |Ca2+2 (H2O)10|[Al4Si12 O32]-GOO IFR [Si32 O64]-IFR

  6. OBW • |K44 (H2O)96| [Be22 Si54 O150] • All bond angles 90o • Positive thermal expansion • Interesting 2nd point • Drop in volume after state-change? • Gas not enough time to expand in model?

  7. JOZ • |K14(N(C2H5)4)2|[Si32Be8O80] • All bond angles 90o • Large fluctuation in volume • Not within error bars • Possible state changes • 3 points of inflexion • Unlikely to have experienced 3 states • Unsure why so much fluctuation • Computer model

  8. GOO • |Ca2+2 (H2O)10|[Al4Si12 O32] • All bond angles 90o • Boiling point ~100K • Linear expansion • Both negative and positive

  9. IFR • [Si32 O64] • One of the bonds is not 90o • Largely linear correlation • One anomalous point • A lot of points not in error bars • Inaccurate estimation of error? • Time constraints • Definite negative thermal expansion

  10. PUN • |(C5H14N)+18|[Ge28Al8O72]-PUN • All the bond angles are 90o • Largely linear • Spike at higher temperature • Transition into gaseous phase at the end?

  11. Thanks for listening

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