TY - DATA
T1 - Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
PY - 2025/03/20
AU - Shrinjay Sharma
AU - Josh J. Sleijfer
AU - Stach van der Zeeuw
AU - Daniil Zorzos
AU - Silvia Lasala
AU - Marcello S. Rigutto
AU - Erik Zuidema
AU - Umang Agarwal
AU - Richard Baur
AU - Sofia Calero
UR - 
DO - 10.4121/f905ae7e-2950-4a9b-91b4-b592e4c788e9.v1
KW - Alkanes
KW - Isomers
KW - Linear Regression
KW - Hydroisomerization
KW - Thermodynamics
KW - Thermochemical properties
N2 - <p>Sample simulation files for "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization". Please read the README file for more information, and refer to the main manuscript for more details.</p><p><br></p><p>The training data set for the thermochemical properties of all isomers ranging from C1to C10 obtained from Scott&#x27;s tables are listed in Thermochem_properties_C1-C10_isomers_Scotts_tables.xlsx. The Python script for the linear regression model is provided in Python_script_linear_regression.py. Thermochem_properties_C1-C14_linear_regression.xlsx contains the predicted thermo-chemical properties of all isomers till C14 molecules with temperatures ranging from (0−1000) K. The coefficients of the occurrences of the second order groups obtained using linear regression and the corresponding temperature dependent quadratic polynomial fits are also listed in this file. The reaction equilibrium distribution data of hydroisomerization of C10 and C14 molecules in the gas phase and MTW-type zeolite at 500 K are tabulated in in this excel file.</p>
ER -