Chemical Engineering PhD Student. Master and Degree in Chemical Engineering.
RESEARCH INTERESTS
Sustainability, Process and Product Design, Molecular Design, Green Chemistry, Energy Transition, Chemical Engineering
6
Scopus Publications
32
Scholar Citations
3
Scholar h-index
1
Scholar i10-index
Scopus Publications
Systematic multiscale strategies for chemical process/product design Mariano Martín, Sofía González-Núñez Current Opinion in Chemical Engineering, 2025 The paradigm of process and product design represents the core problem for the current chemical industry. It corresponds to a multiscale problem, from the molecule to the process that uses it to produce power, recovers it as a valuable product or from the molecules that represent the ingredients to the supply chain toward the sustainable production of consumer goods. The problem requires a systematic approach to reduce the time to market. Mathematical optimization and advanced machine learning are powerful techniques for a robust problem formulation. However, problem size and complexity call for novel procedures and algorithms are required.
Design of Surfactant Molecules Under Performance Constraints Sofía González-Núñez, Zeynep Sumer, Carlos Amador, Prakash Madhav, Ajay Muralidharan, Claire S. Adjiman, Mariano Martín ACS Sustainable Chemistry and Engineering, 2025 The industrial applications of surfactant solutions are both numerous and extremely diverse, demonstrating the importance of these systems in everyday life and driving the need for a systematic approach to designing sustainable surfactant molecules adapted to the specific requirements of each application. Given the very large space of possible molecules, the identification of candidate surfactants that achieve a balance between the optimal physicochemical properties of the product and minimal environmental and health impacts is extremely challenging. In this work, a formulation and solution framework based on Computer-Aided Molecular Design is proposed for surfactant design. A novel multistage methodology is developed based on the initial generation of promising candidates for the two constituents of a surfactant, the hydrophilic head and the hydrophobic tail, followed by the multiobjective optimization of surfactant molecules. This decomposition results in an effective solution strategy. In addition to constraints that ensure the generation of feasible molecules, specific structural constraints can be incorporated in the formulation, accelerating the discovery and optimization process. Data-driven predictive models for the most relevant surfactant properties, such as critical micelle concentration, Krafft point, surface tension, toxicity, and biodegradability, are developed and implemented in the optimization formulation. Two case studies are tackled, successfully generating novel surfactant molecules. The proposed framework could be extended to more complex structures, such as two-headed or Gemini surfactants.
Python and Pyomo for Chemical Engineering Edgar Martín Hernández, Sofía González-Núñez, Mariano Martín Martín Introduction to Software for Chemical Engineers, 2025 This chapter presents Python as a tool to solve examples for different fields within chemical engineering. The structure of the chapter is divided between basics, where the main features of the software are described, introducing data structures, programming languages, function definitions, plotting and equation solving, and examples that make use of them, in particular examples for equipment analysis, such as a fluidized bed or cooling tower operation, or in the reaction engineering area to solve problems in steady state, as well as dynamic examples, such as a reactive distillation case. An additional feature is added, the optimization package Pyomo, used in examples such as product design and reactor optimization.
Optimal integrated plant for renewable surfactants production from manure and CO2 Sofía González-Núñez, Mariano Martín, Carlos Amador Biochemical Engineering Journal, 2024 An integrated facility to produce surfactants from manure and CO2 is conceptually designed avoiding the use of external chemicals. Cow and pig manure is anaerobically digested to produce biogas and digestate. The biogas is used to produce hydrogen via reforming. The digestate provides the nutrients for algae growing. From the algae, lipids and starch are extracted and broken down to produce oil, and glucose. Finally, the alkyl polyglucoside surfactant (APG) is produced from hydrogenated oil and glucose. The yield of the facility reaches 0.08 kgAPG/kgmanure (0.47 kgAPG/kgalgae). A facility of 252 kt/yr of APG, consumes 17.7 MW of thermal energy and steam and 7.9 MW of electricity, capturing 788 kt/yr of CO2. The investment adds up to 196 M€ with a production cost of 0.17€/kgAPG. A scale down study is also developed. Current market price of APG can be achieved processing the waste of over 1.4 k cows and 11.4 k pigs.
A multiscale analysis approach for the valorization of sludge and MSW via co-incineration Sofía González-Núñez, Lidia S. Guerras, Mariano Martín Energy, 2023 The use of municipal solid waste and sludge within the waste to power initiative is evaluated following a multiscale approach. A techno-economic analysis is performed following a systematic procedure to determine the optimal operating conditions and to estimate the production and investment costs of the facilities as a function of the waste processing capacity. The facility consists of the boiler, the flue gas treatment chain, the turbine, and the cooling tower. Experimental data and first principles are used to model the boiler and the pollutant abatement technologies, while detailed thermodynamics and transport phenomena are used to model the turbine and the cooling tower to optimize the process using an equation-based approach. For the facility to produce power at a competitive price, 0.06 €/kWh, it has to process the waste generated at cities above 250 k habitants. The investment cost is beyond 30 M€ where gas treatment represents around 19%, with the turbine and the boiler representing 37% and 31% respectively. The rest corresponds to the cooling system. Next, at country level, a multiobjective facility location problem is formulated. From an economic point of view, only the largest cities would be selected. However, aiming at a social objective, power at a competitive price can be produced by selecting the appropriate locations for a budget available. The water - energy nexus is also evaluated for the facilities installed.
Systematic multiscale strategies for chemical process/product design M Martín, S González-Núñez Current Opinion in Chemical Engineering 49, 101153 , 2025 2025
Design of Surfactant Molecules Under Performance Constraints S González-Núñez, Z Sumer, C Amador, P Madhav, A Muralidharan, ... ACS Sustainable Chemistry & Engineering 13 (34), 13808-13824 , 2025 2025 Citations: 5
Python and Pyomo for Chemical Engineering EM Hernández, S González-Núñez, MM Martín Introduction to Software for Chemical Engineers, 183-231 , 2025 2025
Molecular Product Design Under Performance Constraints S González, Z Sumer, C Amador, P Madhav, A Muralidharan, M Martin, ... 2024 AIChE Annual Meeting , 2024 2024
Optimal integrated plant for renewable surfactants production from manure and CO2 S González-Núñez, M Martin, C Amador Biochemical Engineering Journal 202, 109148 , 2024 2024 Citations: 7
Optimal Integrated Plant for Renewable Surfactants Production S González, M Martin, C Amador 2023 AIChE Annual Meeting , 2023 2023
Book of Abstracts. Workshop on Simulation and Optimization for Sustainable Engineering A Urtiaga, A Irabien, A Domínguez-Ramos, A Sánchez, B Galán, ... Ed. Universidad de Cantabria , 2023 2023
A multiscale analysis approach for the valorization of sludge and MSW via co-incineration S González-Núñez, LS Guerras, M Martin Energy 263, 126081 , 2023 2023 Citations: 20
A multiscale approach towards the use of Urban waste within the energy transition strategy S González-Núñez, LS Guerras, M Martín Computer Aided Chemical Engineering 51, 625-630 , 2022 2022
Gastrointestinal Stromal Tumor: Diagnosis and Prognosis MT Martin, P Olmedilla, S Gonzalez, JM Oliver 2003
MOST CITED SCHOLAR PUBLICATIONS
A multiscale analysis approach for the valorization of sludge and MSW via co-incineration S González-Núñez, LS Guerras, M Martin Energy 263, 126081 , 2023 2023 Citations: 20
Optimal integrated plant for renewable surfactants production from manure and CO2 S González-Núñez, M Martin, C Amador Biochemical Engineering Journal 202, 109148 , 2024 2024 Citations: 7
Design of Surfactant Molecules Under Performance Constraints S González-Núñez, Z Sumer, C Amador, P Madhav, A Muralidharan, ... ACS Sustainable Chemistry & Engineering 13 (34), 13808-13824 , 2025 2025 Citations: 5
Systematic multiscale strategies for chemical process/product design M Martín, S González-Núñez Current Opinion in Chemical Engineering 49, 101153 , 2025 2025
Python and Pyomo for Chemical Engineering EM Hernández, S González-Núñez, MM Martín Introduction to Software for Chemical Engineers, 183-231 , 2025 2025
Molecular Product Design Under Performance Constraints S González, Z Sumer, C Amador, P Madhav, A Muralidharan, M Martin, ... 2024 AIChE Annual Meeting , 2024 2024
Optimal Integrated Plant for Renewable Surfactants Production S González, M Martin, C Amador 2023 AIChE Annual Meeting , 2023 2023
Book of Abstracts. Workshop on Simulation and Optimization for Sustainable Engineering A Urtiaga, A Irabien, A Domínguez-Ramos, A Sánchez, B Galán, ... Ed. Universidad de Cantabria , 2023 2023
A multiscale approach towards the use of Urban waste within the energy transition strategy S González-Núñez, LS Guerras, M Martín Computer Aided Chemical Engineering 51, 625-630 , 2022 2022
Gastrointestinal Stromal Tumor: Diagnosis and Prognosis MT Martin, P Olmedilla, S Gonzalez, JM Oliver 2003
