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Records with Type: Data
Decarbonizing Quebec’s Chemical Sector: Bridging sector disparities with simplified modeling
Mélissa Lemire, Marie-Hélène Talbot, Rose-Marie Côté, Sylvain Larose
March 14, 2025 (v1)
Keywords: Decarbonization, Design Under Uncertainty, Energy Conversion, Modeling and Simulations
In Quebec, the chemical sector is rapidly changing, with old facilities closing and new ones opening. Similar situation is happening in other geographies as well. Utilities need to understand the energy needs of these industries, particularly as they transition towards decarbonization. By studying existing data, they can estimate energy requirements and identify alternative technologies such as heat pumps, electric boilers, biomass boilers, and green hydrogen. Two key indicators to measure decarbonization performance: the Decarbonization Efficiency Coefficient and the GHG Performance Indicator. Decarbonizing could significantly reduce energy use, depending on the selected technologies, leading to variations of 6.1 TWh for electricity and 3.5 TWh for biomass.
DIGITAL SUPPLEMENTARY MATERIAL: Comparative Analysis of PharmHGT, GCN, and GAT Models for Predicting LogCMC in Surfactants.
Gabriela Theis Marchan, Teslim Olayiwola, Jose A Romagnoli
March 13, 2025 (v1)
Keywords: Critical Micelle Concentration, Graph Neural Networks, Machine Learning, Property Prediction
Predicting the critical micelle concentration (CMC) of surfactants is essential for optimizing their applications in various industries, including pharmaceuticals, detergents, and emulsions. In this study, we investigate the per-formance of graph-based machine learning models, specifically Graph Convolutional Networks (GCN), Graph At-tention Networks (GAT), and a graph-transformer model, PharmHGT, for predicting CMC values. We aim to de-termine the most effective model for capturing the structural and physicochemical properties of surfactants. Our results provide insights into the relative strengths of each approach, highlighting the potential advantages of transformer-based architectures like PharmHGT in handling molecular graph representations compared to traditional graph neural networks. This comparative study serves as a step towards enhancing the accuracy of CMC predictions, contributing to the efficient design of surfactants for targeted applications.
An MILP model to identify optimal strategies to convert soybean straw into value-added products
Ivaldir José Tamagno Junior, Bruno F. Santoro, Omar Guerra, Moisés Teles dos Santos
March 12, 2025 (v1)
Subject: Optimization
Keywords: Biomass, Biorefinery, Optimization, Pyomo, Soybean
Soybean is a highly valuable global commodity due to its versatility and numerous derivative products. During harvest, all non-seed materials become “straw”. Currently, this waste is pri-marily used for low-value purposes such as animal feed, landfilling, and incineration. To address this, the present work proposes a conceptual biorefinery aimed at converting soybean straw into higher-value products. The study began with data collection to identify potential conversion routes. Based on this information, a superstructure was developed, comprising seven conversion routes: four thermochemical routes (pyrolysis, combustion, hydrothermal gasification, and lique-faction), two biological routes (fermentation and anaerobic fermentation), and one chemical route (alkaline extraction). Each process was evaluated based on product yields, conversion times, and associated capital and operating costs. Using this data, an MILP (Mixed-Integer Linear Program-ming) optimization model was built in Pyomo u... [more]
Digital Supplementary Material: Short-Cut Correlations for CO2 Capture Technologies in Small-Scale Applications
So-mang Kim, Joanne Kalbusch, Grégoire Léonard
January 31, 2025 (v1)
Keywords: Carbon Capture, Short-cut Correlations, Small-scale carbon capture, Technoeconomic Analysis
The escalating urgency to address climate change has driven carbon capture (CC) technologies into the spotlight, particularly for large-scale emitters, which benefit from economies of scale. However, small-scale emitters account for a significant share of CO2 emissions, yet such applica-tions remain largely overlooked in the literature. While CC cost is often used as a key perfor-mance indicator (KPI) for CC technologies, the lack of standardized cost estimation methods leads to inconsistencies, complicating comparisons, and hindering the deployment of CC sys-tems. This study addresses these challenges by developing flexible short-cut correlations for selected CC technologies, providing estimates of the total equipment cost (TEC) and energy consumption specific to small-scale applications across various CO2 inlet concentrations (mol%) and capture scales (10 – 100 kt/y). The flexibility of the correlations enables the integration of various cost estimation methods available in the liter... [more]
Integrated LCA and Eco-design Process for Hydrogen Technologies: Case Study of the Solid Oxide Electrolyser.
Gabriel Magnaval, Tristan Debonnet, Manuele Margni
March 14, 2025 (v2)
Subject: Environment
Keywords: Eco-design Process, Life Cycle Assessment, Parametrized Life Cycle Inventory, Solid Oxide Electrolyser
This document contains digital supplementary material (LCA model including parametrized LCI with sources, unit processes and LCA results) related to the article "Integrated LCA and Eco-design Process for Hydrogen Technologies: Case Study of the Solid Oxide Electrolyser" which is submitted to the peer reviewed conference proceeding of the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35).
A two-level model to assess the economic feasibility of renewable urea production from agricultural wastes
Diego Lopes, Moisés Teles dos Santos
January 29, 2025 (v1)
Subject: Optimization
This document contains digital supplementary material (detailed model results and complete database) related to the article "A two-level model to assess the economic feasibility of renewable urea production from agricultural wastes" which is submitted to the peer reviewed conference proceedings of the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35).
Surface Tension Data Analysis for Advancing Chemical Engineering Applications - Supplementary Material
Ulderico di Caprio, Flora Esposito, Bruno C. L. Rodrigues, Idelfonso B. R. Nogueira, Mumin Enis Leblebici
January 29, 2025 (v1)
Subject: Other
Keywords: Chemical Engineering, Digitalization, Surface Tension
The PDF document includes five figures that complement the article "Surface Tension Data Analysis for Advancing Chemical Engineering Applications." The figures illustrate the data distribution for parameters A and B, as well as the quality of the regressions for both parameters.
Design and Optimization of Alcohol-Ketone-Hydrogen Chemical Heat Pumps
Thomas A. Adams II, Rajalakshmi Krishnadoss, Idun Aalstad Dyrland
April 8, 2025 (v2)
Keywords: Aspen Plus, chemical heat pump, Energy Efficiency, Exergy Efficiency, Optimization, process design
Contains optimized design data, aspen simulation files for the three chemical heat pumps namely:
Isopropanol–acetone–hydrogen
2-Butanol–methyl ethyl ketone–hydrogen
2-Pentanol–methyl propyl ketone–hydrogen.
Optimization code (written in python) is also provided.
Materials-Related Challenges of Energy Transition
Fatemeh Rostami, Piera Patrizio, Laureano Jimenez, Carlos Pozo, Niall Mac Dowell
January 21, 2025 (v1)
Keywords: Clean energy technologies, Market contribution, Material intensity, Material requirements, Technology type
This document is supplementary information for the article titled Materials-Related Challenges of Energy Transition, submitted to the ESCAPE 35 conference. It contains the data used in the calculations and referenced in the main article.
Interval Hessian-based Optimization Algorithm for Unconstrained Non-convex Problems
Ashutosh Sharma, Gauransh Dingwani, Ishan Bajaj
January 21, 2025 (v1)
Subject: Optimization
Keywords: Interval Hessian, Line-search framework, Non-Convex optimization, Second-order optimization
The submission contains problems names with the initial guesses that were used to solve them for the reference of the reader.
Transition Pathways for the Belgian Industry: Application to the Case of the Lime Sector - Digital Supplemental Material
Rafailia Mitraki, Muhammad Salman, François Maréchal, Grégoire Léonard
March 5, 2025 (v2)
Keywords: Energy Transition, Lime Industry
In this file can be found:
- Energy demands and scope 1 CO2 emissions for different lime production routes
- Assumptions underlying the price scenarios
- Commodities prices used for cost estimation
Dynamic Lifecycle Assessment of Solid Oxide Fuel Cell System Considering Long-Term Degradation Effects
Mina Naeini, James S. Cotton, Thomas A. Adams II
December 15, 2021 (v1)
Keywords: Environmental impacts, Life Cycle Analysis, Performance degradation, SOFC
The submission includes SimaPro project for LCA of SOFCs with 10-year replacement plan, a text file explaining how to run the SimaPro file, and SOFC inventory tables provided in an Excel file.
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