Data for "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2"

Mathur, Reha; Nicola Barbosa Muniz, Maria Carolina; Yue, Shuwen; Car, Roberto; Panagiotopoulos, Athanassios
Issue date: 2023
Rights:
 Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Mathur, Reha, Nicola Barbosa Muniz, Maria Carolina, Yue, Shuwen, Car, Roberto, & Panagiotopoulos, Athanassios. (2023). Data for "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2" [Data set]. Princeton University. https://doi.org/10.34770/3sr4-5g77
@electronic{mathur_reha_2023,
  author      = {Mathur, Reha and
                Nicola Barbosa Muniz, Maria Carolina and
                Yue, Shuwen and
                Car, Roberto and
                Panagiotopoulos, Athanassios},
  title       = {{Data for "First-principles-based Machine
                 Learning Models for Phase Behavior and
                Transport Properties of CO2"}},
  publisher   = {{Princeton University}},
  year        = 2023,
  url         = {https://doi.org/10.34770/3sr4-5g77}
}
Description:

This dataset contains example input files, training data sets and potential files related to the publication "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2." by Mathur et al (2023). In this work, we developed machine learning models for CO2 based on different exchange-correlation DFT functionals. We assessed their performance on liquid densities, vapor-liquid equilibrium and transport properties.

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Authors Mathur, Reha
Nicola Barbosa Muniz, Maria Carolina
Yue, Shuwen
Car, Roberto
Panagiotopoulos, Athanassios
Domains Engineering
Communities Chemical and Biological Engineering
Issue date 2023
URI https://doi.org/10.34770/3sr4-5g77
URI http://arks.princeton.edu/ark:/88435/dsp01dj52w794k
Publisher Princeton University
Type Dataset
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