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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
ABSTRACT

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.

MATERIALS
Product Number
Brand
Product Description

Supelco
Ethanol standards 10% (v/v), 10 % (v/v) in H2O, analytical standard
Sigma-Aldrich
Ethanol Fixative 80% v/v, suitable for fixing solution (blood films)
Sigma-Aldrich
Glycerin, meets USP testing specifications
Sigma-Aldrich
Propylamine, purum, ≥99.0% (GC)
USP
Dehydrated Alcohol, United States Pharmacopeia (USP) Reference Standard
Supelco
Glycerin, Pharmaceutical Secondary Standard; Certified Reference Material
Supelco
Dehydrated Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
Supelco
Ethanol solution, certified reference material, 2000 μg/mL in methanol
Sigma-Aldrich
Propylamine, ≥99%
Sigma-Aldrich
Hydrogen fluoride pyridine, hydrogen fluoride ~70 %, pyridine ~30 %
Sigma-Aldrich
Ammonium fluoride, ≥99.99% trace metals basis
Sigma-Aldrich
Propylamine, 98%
Sigma-Aldrich
Glycerol solution, 83.5-89.5% (T)
Supelco
Propylamine, analytical standard
USP
Glycerin, United States Pharmacopeia (USP) Reference Standard
Sigma-Aldrich
Hydrofluoric acid, ACS reagent, 48%
Sigma-Aldrich
Hydrofluoric acid, puriss. p.a., reag. ISO, reag. Ph. Eur., ≥40%
Sigma-Aldrich
Hydrofluoric acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., ≥48%
Sigma-Aldrich
Ammonium fluoride, ACS reagent, ≥98.0%
Sigma-Aldrich
Hydrofluoric acid, 48 wt. % in H2O, ≥99.99% trace metals basis
Sigma-Aldrich
Glycerol solution, puriss. p.a., 86-89% (T)
Sigma-Aldrich
Glycerol solution, puriss., meets analytical specification of Ph. Eur., BP, 84-88%
Sigma-Aldrich
Pyridine, puriss. p.a., ACS reagent, reag. Ph. Eur., ≥99.5% (GC)
Sigma-Aldrich
Ethyl alcohol, Pure, 200 proof, ACS reagent, ≥99.5%
Sigma-Aldrich
Pyridine, biotech. grade, ≥99.9%
Sigma-Aldrich
Ethyl alcohol, Pure, 200 proof, meets USP testing specifications
Sigma-Aldrich
Ethyl alcohol, Pure, 200 proof, HPLC/spectrophotometric grade
Sigma-Aldrich
Glycerol, puriss. p.a., ACS reagent, anhydrous, dist., ≥99.5% (GC)
Sigma-Aldrich
Pyridine, ACS reagent, ≥99.0%
Sigma-Aldrich
Ethyl alcohol, Pure, 190 proof, for molecular biology