TY - DATA
T1 - Sample simulation files underlying the publication: "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model"
PY - 2025/03/20
AU - Shrinjay Sharma
AU - Marcello S. Rigutto
AU - Erik Zuidema
AU - Umang Agarwal
AU - Richard Baur
AU - David Dubbeldam
AU - Thijs Vlugt
UR - 
DO - 10.4121/33ad5d25-14b5-4490-b308-fc09097e89f7.v1
KW - Alkanes
KW - Zeolites
KW - Isomers
KW - Adsorption
KW - Hydroisomerization
KW - Reaction equilibrium
KW - Thermodynamics
N2 - <p>Sample simulation files for "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model". Please read the README file for more information, and refer to the main manuscript for more details.</p><p><br></p><p>The file Dataset-Reaction_equilibrium_distribution_of_hydroisomerization_of_C7_and_C8_isomers.xlsx contains data for the gas phase distribution of C7 and C8 isomers at reaction equilibrium for MTW, MRE, FAU, MEL, BEA, MFI, ITQ-29 zeolites at 400 K, 500 K, 600 K, and 700 K. Additionally, the Henry coefficients, gas phase selectivity, adsorbed phase selectivity data at infinite dilution, the pure component fugacity coefficients, and the gas phase distribution at finite loadings for these isomers are included in this file. The nomenclature for all of these isomers is listed in the worksheet Intro of this file.</p>
ER -