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Investigating the negative thermal expansion of zeolites through computer modelling Inigo Slijepcevic, Prasanna Sellathurai, Ralph Pompeus, Ayako Ishii

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

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

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

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Task Our task was to investigate the thermal expansion properties of any of the 197 known zeolites. OBW |K 44 (H 2 O) 96 | [Be 22 Si 54 O 150 ]-OBW PUN |(C 5 H 14 N) +1 8 |[Ge 28 Al 8 O 72 ]-PUN JOZ |K 14 (N(C 2 H 5 ) 4 ) 2 |[Si 32 Be 8 O 80 ]-JOZ IFR [Si 32 O 64 ]-IFR GOO |Ca 2+ 2 (H 2 O) 10 | [Al 4 Si 12 O 32 ]-GOO

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OBW |K 44 (H 2 O) 96 | [Be 22 Si 54 O 150 ] All bond angles 90 o Positive thermal expansion Interesting 2 nd point Drop in volume after state- change? Gas not enough time to expand in model?

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JOZ |K 14 (N(C 2 H 5 ) 4 ) 2 |[Si 32 Be 8 O 80 ] All bond angles 90 o 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

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GOO |Ca 2+ 2 (H 2 O) 10 | [Al 4 Si 12 O 32 ] All bond angles 90 o Boiling point ~100K Linear expansion Both negative and positive

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IFR [Si 32 O 64 ] One of the bonds is not 90 o Largely linear correlation One anomalous point A lot of points not in error bars Inaccurate estimation of error? Time constraints Definite negative thermal expansion

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PUN |(C 5 H 14 N) +1 8 |[Ge 28 Al 8 O 72 ]-PUN All the bond angles are 90 o Largely linear Spike at higher temperature Transition into gaseous phase at the end?

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