Merck

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling.

Nature communications (2015-01-22)
Peng Bai, Mi Young Jeon, Limin Ren, Chris Knight, Michael W Deem, Michael Tsapatsis, J Ilja Siepmann
RESUMEN

Zeolites play numerous important roles in modern petroleum refineries and have the potential to advance the production of fuels and chemical feedstocks from renewable resources. The performance of a zeolite as separation medium and catalyst depends on its framework structure. To date, 213 framework types have been synthesized and >330,000 thermodynamically accessible zeolite structures have been predicted. Hence, identification of optimal zeolites for a given application from the large pool of candidate structures is attractive for accelerating the pace of materials discovery. Here we identify, through a large-scale, multi-step computational screening process, promising zeolite structures for two energy-related applications: the purification of ethanol from fermentation broths and the hydroisomerization of alkanes with 18-30 carbon atoms encountered in petroleum refining. These results demonstrate that predictive modelling and data-driven science can now be applied to solve some of the most challenging separation problems involving highly non-ideal mixtures and highly articulated compounds.

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Sigma-Aldrich
Glycerin, meets USP testing specifications
Supelco
Ethanol standards 10% (v/v), 10 % (v/v) in H2O, analytical standard
Supelco
Dehydrated Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
Supelco
Glycerin, Pharmaceutical Secondary Standard; Certified Reference Material
Sigma-Aldrich
Hydrogen fluoride pyridine, hydrogen fluoride ~70 %, pyridine ~30 %
Sigma-Aldrich
Ammonium fluoride, ≥99.99% trace metals basis
Sigma-Aldrich
Propylamine, purum, ≥99.0% (GC)
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Ethanol solution, certified reference material, 2000 μg/mL in methanol
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Propylamine, 98%
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Glycerol solution, 83.5-89.5% (T)
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Propylamine, ≥99%
USP
Dehydrated Alcohol, United States Pharmacopeia (USP) Reference Standard
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Propylamine, analytical standard
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Glycerin, United States Pharmacopeia (USP) Reference Standard
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Hydrofluoric acid, ACS reagent, 48%
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Glycerol solution, puriss., meets analytical specification of Ph. Eur., BP, 84-88%
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Hydrofluoric acid, puriss. p.a., reag. ISO, reag. Ph. Eur., ≥40%
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Hydrofluoric acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., ≥48%
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Ammonium fluoride, ACS reagent, ≥98.0%
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Ammonium fluoride, puriss. p.a., ACS reagent, ≥98%
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Hydrofluoric acid, 48 wt. % in H2O, ≥99.99% trace metals basis
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Glycerol solution, puriss. p.a., 86-89% (T)
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Glycerol, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, E422, anhydrous, 99.0-101.0% (alkalimetric)
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Tetrapropylammonium bromide, suitable for ion pair chromatography, LiChropur, ≥99.0% (AT)
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Ethanol, standard for GC
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Glycerol, for molecular biology, ≥99.0%
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Glycerol, BioXtra, ≥99% (GC)
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Glycerol, ≥99.5%
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Glycerol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for electrophoresis, ≥99% (GC)
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Ethyl alcohol, Pure, 190 proof, meets USP testing specifications