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Mauricio Rincón Bonilla

BCAM Researcher and Ramón y Cajal Fellow

Modelling and Simulation in Life and Materials Sciences

T +34 946 567 842
F +34 946 567 842
E mrincon@bcamath.org

Information of interest

I am a chemical engineer with over 10 years of experience in developing, implementing, and applying multiscale modelling methods and numerical techniques to characterise and design nano and mesostructured materials for energy, separation, catalysis, and consumer product applications. I was awarded the Ramon y Cajal (2023) and the Juan de la Cierva – incorporation (2019) fellowships from the Spanish Ministry of Science and Innovation, as well as the HPC-Europa3 grant (2018) by the European Commission.

I obtained a PhD in Chemical Engineering from the University of Queensland (UQ) in 2014. Subsequently, I joined the Australian Centre of Excellence in Plant Cell Walls (UQ-node) as a postdoctoral research fellow (2014 - 2016). During my doctoral studies and postdoctoral experience, I developed and implemented atomistic and continuous models to unveil the relationship between interstitial liquid and gas diffusion, material structure and elasticity in organic and inorganic materials.

I joined the Basque Center for Applied Mathematics (BCAM) in 2017, where I am a Senior Researcher in the Modelling and Simulation in Life and Materials Science (MSLMS) group (leader: Prof. Elena Akhmatskaya). Here, I co-lead a multidisciplinary team that tackles complex problems in materials science and engineering through enhanced atomistic simulations and probabilistic schemes. My main research interests lie in the:

(i) In-silico design and characterization of materials for next-generation batteries:

How can we exploit computational modelling to design solid electrolytes for next-generation lithium and sodium batteries that are cost-effective, non-flammable, highly conductive, dendrite suppressant and flexible enough to allow for good interfacial contact with electrodes? To answer this question, we have assembled an international network of collaborators that includes theoreticians and experimentalists (Prof. Javier Carrasco (CIC energiGUNE, Basque Country), Prof. Ernesto Marinero (Purdue University, USA), Prof. Tanja V. Mourik (University of St Andrews, UK), Profs. F. Jaramillo and J. A. Calderón (U. Antioquia, Colombia), Prof. Menghao Yang (Tongji University, China), among others). Key contributions to date include the development of a framework for the multiscale modelling of composite electrolytes for solid-state batteries (https://doi.org/10.1021/acsami.1c07029), the detailed description of the impact of several doping strategies on garnet-type electrolytes (https://doi.org/10.1021/acsami.8b17217), and the development of data-driven methods for the automated analysis of ionic trajectories in complex crystalline structures (https://doi.org/10.1039/D3TA07036K).

(ii) Application of AI-inspired methods for the screening and optimization of advanced materials:

We are exploiting meta-heuristic optimization and data mining techniques for resolving the crystal structure of complex semi-disordered materials. In addition, we have developed a Bayesian inference framework to screen the type and concentration of aliovalent dopants that enhance the performance of solid electrolyte materials. This work is carried out in collaboration with Prof. J.M. Sanz-Serna (U. Carlos III, Spain) and Prof. Roderick Melnik (U. Waterloo, Canada, BCAM ESM).

(iii) Multiscale modelling of degradation in alloy materials and semiconductors:

Since 2023, we have been collaborating with centres of the Basque Research and Technology Alliance, as well as key steel manufacturers, to develop metal alloys that resist Hydrogen Embrittlement during the storage and transport of H2 fuel. In particular, we are interested in unraveling the mechanisms through which several solutes interact to mitigate this phenomenon in austenitic and ferritic steels (https://doi.org/10.1016/j.ijhydene.2024.06.322). In addition, we are working with Sr. Lec. Mingyuan Lu (UQ, Australia) on the development of coatings to prevent HE in alloys, as well as mitigate degradation phenomena on semiconductor surfaces (https://doi.org/10.1016/j.ijmecsci.2024.109689). 

  • Multiscale Modelling and Simulation of Advanced Battery Materials 

    Rincón, M.Autoridad BCAM; García-Daza, F.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.Autoridad BCAM (2021)
    Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a low-carbon economy. To contribute to ...

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Individual grants and Fellowships

  1. Ramon y Cajal fellowship Jan 2024 – Dec. 2028. Funding Entity: Spanish government - AEI.
  2. Juan de la Cierva Fellowship – incorporation Feb 2020 – Jan 2023. Funding Entity: Spanish government - AEI.
  3. Key Foreign Experts (2K €). (Travel grant to visit collaborators in China). May 2024. Funding Entity: Chinese Government.
  4. HPC Europa3 translation grant. H2020 (3K €). Feb – April 2019. Funding Entity: European Commission.

Funded Research Projects (as PI or co-PI)

  1. MODEL2RESIST (113K €): Marco de Modelización Multiscala para el Desarrollo de Aleaciones de Acero Resistentes al Hidrógeno. Dates: Jan. 2025 – Jun. 2026. Role: PI. Funding Entity: Diputación foral de Bizkaia.
  2. ELKARTEK CICE24 (87.1K € - BCAM node). “Investigación en Materiales, Componentes y Modelos Avanzados para la Futura Generación de Baterías para Movilidad”. Dates: Apr. 2024 – Dec. 2025. Role: BCAM co-PI. Partners: CIC Energigune, Tecnalia, IKERLAN, Mondragon University, UPV/EHU. Funding Entity: Basque Government.
  3. ELKARTEK ICME-23 – Plan Complementario de Materiales Avanzados (72.3K € - BCAM node). “Metodología de Modelización Multi - escala Proceso - Microestructura - Propiedades - Desempeño para la Agilización del Diseño de Materiales, Procesos y Componentes Metálicos en la Industria Vasca”. Dates: April 2023 - Dec 2025. Role: BCAM co-PI. Partners: Tecnalia, CEIT, UPV/EHU, Mondragon, IMH, LORTEK. Funding Entity: Basque Government and MICINN.
  4. ELKARTEK CICe21 (53.6K € - BCAM node). “Investigación en Materiales, Componentes y Modelos Avanzados para la Futura Generación de Baterías para Movilidad”. Dates: Apr. 2021 – Dec. 2022. Role: BCAM co-PI. Funding Entity: Basque Government.

Funded Research Projects (as Research Team member)

  1. IKUR-HPC&IA – Plan Nacional de Materiales Avanzados (212.9K €). “Multiscale Modelling and in-Silico Screening of Composite Electrolytes for Next-Generation Lithium Batteries”. Dates: July. 2023 – Dec. 2024 Role: core member (PI: E. Akhmatskaya). Partners: POLYMAT, CIC energiGUNE, BCMaterials. Funding Entity: Basque Government (IKUR).
  2. ELKARTEK M-KONTAK (67.3K € - BCAM node). “Investigación de los Fenómenos Asociados al Contacto Metal-Metal en Tecnologías de H2 a Alta Presión” Dates: Mar. 2022 – Dec. 2023. Role: core member (BCAM PI: E. Akhmatskaya). Funding Entity: Basque Government.
  3. ELKARTEK ICME-22 (149.8K € - BCAM node). “Metodología de Modelización Multi - escala Proceso - Microestructura - Propiedades - Desempeño para la Agilización del Diseño de Materiales, Procesos y Componentes Metálicos en la Industria Vasca”. Dates: April 2021 - Dec 2023. Role: core member (BCAM PI: E. Akhmatskaya). Partners: Tecnalia, CEIT, UPV/EHU, Mondragon, IMH, LORTEK. Funding Entity: Basque Government and MICINN.
  4. FORMAS grant 2018-01346 (300K SEK). “Development of Carbohydrate-based Materials with Adaptable Rheological and Mechanical Properties”. Dates: Jan 2019 – Dec 2021. Role: team member (PI: P. Lopez-Sanchez). Partners: RISE (Sweden), Chalmers (Sweden). Funding Entity: Swedish Research Council.
  5. PID2022-136585NB-C22 (81.5 K €). “New Applications of Geometric Numerical Integrators to Evolution Problems, Stochastic Differential Equations and Hamiltonian Monte Carlo Simulations”. Dates: June 2023 – May 2027 Role: research team member (PI: E. Akhmatskaya). Funding Entity: MICINN (Ministry of Science and Innovation, Spain).
  6. PID2019-104927GB-C22 (153.7K €). “Geometric Numerical Integrators for Quantum Problems, Celestial Mechanics and Monte Carlo”. Dates: Jun 2020 – November 2023. Role: research team member (PI: F. Casas, E. Akhmatskaya, A. Murua). Partners: UPV/EHU. Funding Entity: MICINN.
  7. QHS-2023-3-0034 (3rd Quarter 2023), QHS-2023-2-0034 (2nd Quarter 2023), QHS-2022-3-0027 (2nd Quarter 2022). Access grants to the HPC infrastructure at the Barcelona Supercomputing Center (between 400 and 500 thousand hours each). Funding Entity: Red Española de Supercomputación.

Open projects:

 

CICE2024

CICE2024

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Ongoing Project

Deepening the knowledge for the design and development of an electrolyte and its interaction with electrodes for competitive energy storage systems after lithium-ion.

BCAM principal investigator: Elena Akhmatskaya
BCAM principal investigator: Mauricio Rincón Bonilla
MODEL2RESIST

MODEL2RESIST

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Ongoing Project

Steel is a key structural material for fuel storage and transportation. However, its degradation due to hydrogen intake, also known as Hydrogen Embrittlement (HE), is a complex phenomenon involving several lengths and timescales.

BCAM principal investigator: Mauricio Rincón Bonilla
ICME23

ICME23

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Closed
BCAM principal investigator: Elena Akhmatskaya
BCAM principal investigator: Mauricio Rincón Bonilla

Invited talks (selected)

  1. Bonilla M.R., Das B.K., Goswami K., Akhmatskaya, E. Modelling and Simulation of hydrogen diffusion and embrittlement in steels. ECMI 2023 EU-MATHS-IN Mini symposium Success Stories of Mathematical Technologies in Societal Challenges and Industry. Wrocław, Poland, June 26-30, 2023.
  2. Bonilla M.R., Akhmatskaya E. Interfacial physics of polymer/oxide interfaces in electrolyte materials: an atomistic approach. Dynamical Systems Applied to Biology and Natural Science - DSABNS 2023. Bilbao, Spain. February 5-8, 2023.
  3. Bonilla M.R. Atomistic modelling of embrittlement in complex alloys. 1st Conference on Advanced Materials in Spain AMats, Valencia, Spain. November 7-9, 2022.
  4. Bonilla M.R., García-Daza F., Carrasco J., Akhmatskaya, E. Modelling and simulation of polymer/ceramic composite electrolyte materials using molecular dynamics simulations. Dynamical Systems Applied to Biology and Natural Science - DSABNS 2022. Bilbao, Spain. February 8 - 11, 2022.
  5. Bonilla M.R., García-Daza F., Carrasco J., Akhmatskaya E. Towards a molecular understanding of the interfacial Li-ion dynamics in composite solid-state electrolytes: the case of polyethylene oxide: Li7La3Zr2O12 composites. Materials Oceania. Virtual. October 11-14, 2021.

Oral presentations (selected)

 

  1. Bonilla M. R., Cortés H.A., Akhmatskaya E. Unsupervised learning framework for unraveling the structure - conductivity link in solid-state electrolytes. 247th ECS Meeting. Montréal, Canada, May 18 – 22, 2025.
  2. Kumar B. D., Bonilla M. R., Chakraborty P., Akhmatskaya E. The role of manganese and aluminum on hydrogen trapping and diffusion in Mn/Al rich steel alloys. Annual Conference of the German Physics Society (DPG). Berlin, Germany, March 17 – 22, 2024 (I was the speaker).
  3. Bonilla M. R., García-Daza F., Cortés H.A., Carrasco J., Akhmatskaya E. Towards a molecular understanding of the interfacial Li-ion dynamics in composite solid-state electrolytes: the case of polyethylene oxide: Li7La3Zr2O12 Composites. Materials Research Society - Fall Meeting. Boston, USA, Nov 26 – Dec. 2, 2022.
  4. Bonilla M.R., García-Daza F., Carrasco J., Akhmatskaya E. Exploring Interfacial Li-ion exchange in PEO:LLZO composite solid electrolytes for all-solid-state Li-ion batteries. European Materials Research Society - Fall Meeting. Virtual. Sept. 20 - 23, 2021.
  5. Bonilla M.R., Lozano A., Escribano B., Carrasco J., Akhmatskaya E. Force field development and advanced force-field simulation of diffusion in solid energy materials. 7th EuCheMS Chemistry Congress. Liverpool, UK. Aug. 26 - 30, 2018.
  6. Bonilla M.R. Lozano A., Escribano B., Carrasco J., Akhmatskaya E. Transport of Na in NaxFePO4 cathode material: insights from advanced force-field molecular simulations. European Materials Research Society - Spring Meeting. Strasbourg, France. June 18 - 22, 2018.

Invited seminars/lectures (selected)

  1. Tongji University (Shanghai, China): “Understanding lonic diffusion in solid electrolytes: an atomistic perspective”. Tongji-Covestro Young Scholars Lecture, Tongji University-Jiading campus, Oct. 17, 2024.
  2. UPV/EHU (Bilbao, Basque Country): “De los átomos a las aplicaciones: diseño y caracterización de materiales pioneros mediante simulaciones atomísticas”. Aulas BCAM, April 10, 2024.
  3. Tecnalia (virtual). “Modelización atomística de la difusión y atrapamiento de hidrógeno en aceros”. Workshop de contraste de la metodología ICME con la industria de la CAV. Feb 21, 2024. 10+ industrial guests.
  4. Universidad de Antioquia (Medellín, Colombia): “An atom’s-eye view of the lithium dynamics at the polymer/oxide interface in composite solid state electrolyte materials incorporating active particles”.  CIDEMAT seminars, June 22, 2022.
  5. University of St Andrews (St Andrews, UK): “Enhanced sampling for the atomistic simulation of energy storage materials”. Computational Chemistry seminar, School of Chemistry, Apr 22, 2019.

Other activities

  1. Co-organizer of the Webinar “Tecnologías para acelerar la implantación de la metodología ICME (Integrated Computational Materials Engineering)”. Mar 31, 2025.
  2. 20+ oral and poster presentations in high profile international conferences.
  3. Over 10 invited lectures and seminars at universities and research institutes in Spain, UK, Australia, Colombia and Sweden.
  4. "Multiscale Simulations to Develop Advanced Battery Materials" - highlights of MSLMS - CIC energiGUNE collaborative research that appeared in EU-MATHS-IN Success Stories https://eu-maths-in.eu/success-storie/cic-energigune/
  5. “Multiscale modelling of solid-states electrolytes: combining atomistic and data-mining approaches to unravel ionic transport”. Success Stories of Red Española de Supercomputación (RES). Released in April 2024 at https://twitter.com/RES_HPC/status/1760660919057531161.
  6. My work in solid electrolytes was highlighted in the popular science on-line journal Mapping Ignorance (“How lithium ions move in substituted ceramic solid electrolytes” https://mappingignorance.org/2019/02/25/how-lithium-ions-move-in-substituted-ceramic-solid-electrolytes/)
  7. Member of BCAM Knowledge Transfer Unit, coordinating BCAM engagement with industry and other research centres.

 

  • 2023 – present: Member of BCAM Knowledge Transfer Unit (funded by Bizkaia Regional Council (DFB/BFA)) which among other objectives aims at providing a service to approach mathematical modeling for industrial research.
  • 2022 – present: Member of the Management Committee in Group 3 “Efficient, secure and clean energy” of PET MSO-ED (“Spanish Technology Platform in Modelling, Simulation, and Optimization in a Digital Environment”). The Group organizes meetings with industry leaders in Spain to channel computational, statistical, and mathematical expertise within the research centers towards the solution of problems in the generation, distribution, and storage of green energy.
  • 2014 – 2016: Member of the Project Management Team (PLT) in the ARC Centre of Excellence in Plant Cell Walls. The PLT was the main organizational body under the SAC and was in charge of organizing internodal meetings (between U. Queensland, U. Melbourne, and U. Adelaide) and conferences, preparing the annual reports for the Australian Research Council, designing, and tracking KPIs and promoting national and international collaborations.
  • 2012 – 2014: Treasurer of the Postgraduate Research Society at the University of Queensland, Australia.
  1. Ramon y Cajal fellowship, Agencia Estatal de Investigacón, España. Jan 2024 
  2. Key Foreign Experts grant. Chinese Government, 2024.
  3. Juan de la Cierva Fellowship – incorporation, Agencia Estatal de Investigacón, España. Feb 2020 
  4. HPC Europa3 translation grant, Comisión Europea.  2019.