Wasteomics ⇒ a workflow to analyze complex reaction environments, waste, and realistic feeds conversions



Problem statement

In most heterogeneous catalytic processes, the reactive environment contains a mixture of reactants, intermediates, and products, and some adsorbed-trapped on the catalytic surface and elsewhere. Thus, most reacting environments in catalysis are complex, involve several phases (multiphase), and comprise unstable species or are challenging to analyze. To make things worse, some of these species have (auto-)catalytic or deactivating nature on the kinetics of the surrounding ones.

A typical practice in catalysis is using model molecules or surrogates to deepen into the mechanistic pathways, microkinetics, spectroscopy, etc. Conversely, analytical techniques keep evolving, becoming more precise but always targeting a specific fraction or type of species. That is to say, there is only one technique that solves all.

We aim to bridge the fundamental research performed in our group and outside using model molecules with a powerful analytical multi-technique approach to analyze the entire reaction media. The -omics fields inspire us to reflect on the collective characterization and quantification of pools of molecules that translate into the structure, function, and dynamics involved. We apply our approach to hydrocarbon transformations and green-sustainable feedstock (i.e., waste plastics, sewage sludge, biomass, algae, and seaweed). We develop multi-technique analytical protocols for the complete chemical molecular-level description of complex mixtures.

Goals

  • Analytical workflow ⇒ multi-analytical technique integration
  • Wasteometrics I ⇒ quantitative- and molecular-level analysis
  • Wasteometrics II ⇒ data mining and processing
  • Wasteomics ⇒ reaction networks and kinetic modeling

Related People

Related Covers

Related Publications

Integrated analytical workflow for quantifying and modeling the hydrocracking of vacuum gas oil and plastic pyrolysis oil

by Zambrano, Rodriguez, Lezcano, Trueba, Hita, Palos, Gutierrez, Castaño
Fuel Year: 2025 DOI: https://doi.org/10.1016/j.fuel.2025.135557

Abstract

The pressing need for more sustainably produced fuels has highlighted the co-feeding of plastics with conventional feedstocks as a promising alternative. However, challenges such as effective feeding, in-depth product characterization, or process optimization require thorough analysis to establish the feasibility of the overall process. This study demonstrates the validity of a workflow for the quantitative and kinetic analysis of the hydrocracking reaction of vacuum gas oil and plastic pyrolysis oil blends using a NiW on HY-zeolite catalyst in a semi-batch reactor. The reaction products are characterized using a combination of gas chromatography with various detectors, Fourier transform ion cyclotron resonance mass spectrometry, and simulated distillation. The workflow refines and integrates data from these techniques into comprehensive quantitative datasets applied to continuous lumping kinetic modeling. Hydrocracking of the blend converts 83 % of heavy cycle oil at 440 °C, yielding substantial amounts of naphtha and middle distillates. The continuous lumping kinetic model accurately predicts product distribution while providing key insights into the reactivity of heavy fractions and S and N removal.

Keywords

ANW HPC W2C