Edgar Ivan Sanchez Medina

Edgar Ivan Sanchez Medina

GNNs for phase equilibria

Publications

You can also find my articles on my Google Scholar profile.

Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution

Published in Digital Discovery, 2023

Here, we develop a hybrid model combining graph neural networks with a Gibbs-Helmholtz derived expression for predicting limiting activity coefficients at varying temperatures.

Recommended citation: Medina, E.I.S., Linke, S., Stoll, M. and Sundmacher, K., 2023. Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution. Digital Discovery. https://doi.org/10.1039/D2DD00142J

Graph neural networks for the prediction of infinite dilution activity coefficients

Published in Digital Discovery, 2022

Here, we develop the first Graph Neural Network framework for predicting infinite dilution activity coefficients using an isothermal dataset.

Recommended citation: Medina, E.I.S., Linke, S., Stoll, M. and Sundmacher, K., 2022. Graph neural networks for the prediction of infinite dilution activity coefficients. Digital Discovery, 1(3), pp.216-225. https://doi.org/10.1039/D1DD00037C

Prediction of bioconcentration factors (BCF) using graph neural networks

Published in Computer Aided Chemical Engineering, 2021

Here, we present a Graph Neural Network approach for the prediction of bioconcentration factors (BCF) of small organic molecules.

Recommended citation: Medina, E.S., Linke, S. and Sundmacher, K., 2021. Prediction of bioconcentration factors (BCF) using graph neural networks. In Computer Aided Chemical Engineering (Vol. 50, pp. 991-997). Elsevier. https://doi.org/10.1016/B978-0-323-88506-5.50153-4

Acyclic modular flowsheet optimization using multiple trust regions and Gaussian process regression

Published in Computer Aided Chemical Engineering, 2021

Here, we present an algorithm to optimize process flowsheets using Gaussian processes regression and trust regions.

Recommended citation: Medina, E.S., Vallejo, D.R., Chachuat, B., Sundmacher, K., Petsagkourakis, P. and del Rio-Chanona, E.A., 2021. Acyclic modular flowsheet optimization using multiple trust regions and Gaussian process regression. In Computer Aided Chemical Engineering (Vol. 50, pp. 1117-1123). Elsevier. https://doi.org/10.1016/B978-0-323-88506-5.50172-8

Hybrid semi‐parametric modeling in separation processes: a review

Published in Chemie Ingenieur Technik, 2020

Here, we review some of the weaknesses in the current knowledge in separations design, simulation, optimization, and operation, and presents many examples where data‐driven and hybrid models have been used to facilitate these tasks.

Recommended citation: McBride, K., Sanchez Medina, E.I. and Sundmacher, K., 2020. Hybrid semi‐parametric modeling in separation processes: a review. Chemie Ingenieur Technik, 92(7), pp.842-855. https://doi.org/10.1002/cite.202000025

Impacts of antiscalants on the formation of calcium solids: Implication on scaling potential of desalination concentrate

Published in Environmental Science: Water Research & Technology, 2019

Here, we investigate the effects of three widely used antiscalants (NTMP, EDTMP and DTPMP) on the precipitation of calcium from solutions under chemical conditions relevant to brackish desalination brine.

Recommended citation: Jain, T., Sanchez, E., Owens-Bennett, E., Trussell, R., Walker, S. and Liu, H., 2019. Impacts of antiscalants on the formation of calcium solids: Implication on scaling potential of desalination concentrate. Environmental Science: Water Research & Technology, 5(7), pp.1285-1294. https://doi.org/10.1039/C9EW00351G

Understanding the dynamic behaviour of semicontinuous distillation

Published in Computer Aided Chemical Engineering, 2018

In this paper we study the effect of the initial state of a ternary semi-continous distillation system on its periodic orbit.

Recommended citation: Madabhushi, P.B., Medina, E.I.S. and Adams II, T.A., 2018. Understanding the dynamic behaviour of semicontinuous distillation. In Computer Aided Chemical Engineering (Vol. 43, pp. 845-850). Elsevier. https://doi.org/10.1016/B978-0-444-64235-6.50148-0