Mauricio Rincón Bonilla

Ramón y Cajal Fellow

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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 for the characterization and design of 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 (Prof. Suresh K. Bhatia lab) and subsequently joined the Australian Centre of Excellence in Plant Cell Walls (UQ-node) as a postdoctoral research fellow (2014 - 2016) (Prof. Jason Stokes lab). During my doctoral studies and postdoctoral experience, I developed and implemented atomistic and continuous models to unveil the relationship between interstitial fluid diffusion, material structure and elasticity in organic and inorganic materials.

I joined the Basque Center for Applied Mathematics (BCAM) in 2017, where I currently hold the position of Ramon y Cajal fellow in the Modelling and Simulation in Life and Materials Science (MSLMS) group of Ikerbasque Prof. Elena Akhmatskaya. 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 good interfacial contact with the electrodes? To answer this question, we have assembled an international consortium of theoreticians and experimentalists that includes Ikerbasque Prof. Javier Carrasco (CIC energiGUNE, Basque Country), Prof. Ernesto Marinero (Purdue University, USA), Prof. Tanja V. Mourik (University. St Andrews, UK), and Profs. F. Jaramillo and J. A. Calderón (U. Antioquia, Colombia). Key contributions to date include the development of a framework for the multiscale modelling of composite electrolytes for solid-state batteries and the detailed description of the impact of several doping strategies on garnet-type solid electrolyte materials. 

(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 hydrogen-induced embrittlement in alloys:

Since late 2022, the MSLMS group has been collaborating with centres of the Basque Research and Technology Alliance and key steel manufacturers to develop metal alloys that resist Hydrogen Embrittlement (HE) during the storage and transport of H2 fuel. In addition, we are working with Sr.Lec. Mingyuan Lu (UQ, Australia) on the development of laser deposition coatings to prevent HE in low-cost steel.

Individual 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. HPC Europa3 translation grant. H2020 (3K €). Feb – April 2019. Funding Entity: European Commission.

Funded Research Projects

  1. ELKARTEK ICME-23 (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.
  2. 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).
  3. 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.
  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 PI. Funding Entity: Basque Government.
  5. 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 2025. Role: core member (BCAM PI: E. Akhmatskaya). Partners: Tecnalia, CEIT, UPV/EHU, Mondragon, IMH, LORTEK. Funding Entity: Basque Government and MICINN.
  6. 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.
  7. PID2019-104927GB-C22 (153.7K €). “Geometric Numerical Integrators for Quantum Problems, Celestial Mechanics and Monte Carlo”. Dates: Jun 2020 – May 2023. Role: team member (PI: F. Casas, E. Akhmatskaya, A. Murua). Partners: UPV/EHU. Funding Entity: MICINN.
  8. MTM2016-76329-R (90.9K €). ”Electromagnetic Imaging using Advanced Galerkin Methods”. Dates: Jan 2017 – Dec 2019. Role: team member (PI: D. Pardo, E. Akhmatskaya). Partners: UPV/EHU. Funding Entity:  MICINN.

Book Chapters

Bonilla, M.R.; García-Daza F.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E. (2021) Multiscale Modelling and Simulation of Advanced Battery Materials. In: Cruz M., Parés C., Quintela P. Progress in Industrial Mathematics: Success Stories. SEMA SIMAI Springer Series, 5. Springer, Cham. ISBN: 3030618439.

Selected Articles

*Corresponding author

  1. Cortés, H.A.; Bonilla, M.R.; Früchtl H.A.; van Mourik, T.; Carrasco, J.; Akhmatskaya, E. A Data-Mining Approach to Understanding the Impact of Multi-doping on the Ionic Transport Mechanism of Solid Electrolytes Materials: The Case of Dual-doped Ga 0.15/Sc- Li7La3Zr2O12 (2024). Journal of Materials Chemistry A. DOI: 10.1039/D3TA07036K (D1).
  2. López, L.; Jaramillo, F.; Calderón, J.A.; Tirado, J.L.; Akhmatskaya, E.; Bonilla, M.R.* (2023). The crystal chemistry and reactivity of ternary Na2Fe3Cl8 from the NaCl-FeCl2 system and its potential application as coating layer for cathode in sodium-ion batteries. Journal of Alloys and Compounds, 968, 172123 (D1).
  3. Bonilla, M.R.*; Marinero, E.; Carrasco, J.; Akhmatskaya, E (2023). Anion Trapping and Ionic Conductivity Enhancement in PEO-Based Composite Polymer-Li7La3Zr2O12 Electrolytes: The Role of the Garnet Li Molar Content. Macromolecules, 56, 11, 4256-4266 (D1).
  4. Bonilla, M.R.*; García-Daza, F.; Cortés, H.A.; Carrasco, J.; Akhmatskaya, E. (2021). On the interfacial lithium dynamics in Li7La3Zr2O12:poly(ethylene oxide) (LiTFSI) composite polymer-ceramic solid electrolytes under strong polymer phase confinement. Journal of Colloid and Interface Science, 623, 870-882 (D1).
  5. Bonilla, M.R.*; García-Daza, F.; Aguesse, F.; Ranque, P.; Carrasco, J.; Akhmatskaya, E. (2021). Unveiling Interfacial Li-Ion Dynamics in Li7La3Zr2O12/PEO(LiTFSI) Composite Polymer-Ceramic Solid Electrolytes for All-Solid-State Lithium Batteries. ACS Applied Materials & Interfaces, 13, 30653–30667 (D1).
  6. Shewan, H. M.; Yakubov, G. E.; Bonilla, M. R.; Stokes, J. R. (2021) Viscoelasticity of non-colloidal hydrogel particle suspensions at the liquid-solid transition. Soft Matter, 17, 5073-508 (Q1).
  7. Bonilla, M.R.*; García-Daza, F.; Carrasco, J.; Akhmatskaya, E. (2019). Exploring Li-ion conductivity in cubic, tetragonal and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory. Acta Materialia, 175, 426-435 (D1).
  8. García-Daza, F.; Bonilla, M.R.; Llordés, A.; Carrasco, J.; Akhmatskaya, E. (2019). Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li7La3Zr2O12Solid Electrolytes. ACS Applied Materials & Interfaces, 11, 753–765 (D1).
  9. Dolan, G. K.; Cartwright, B.; Bonilla, M.R.; Gidley, M. J.; Stokes, J. R.; Yakubov, G. E. (2019). Probing adhesion between nanoscale cellulose fibres using AFM lateral force spectroscopy: the effect of hemicelluloses on hydrogen bonding. Carbohydrate Polymers, 208, 97-107 (D1).
  10. Yu, L.; Witt, T.; Bonilla, M.R.; Turner, M. S.; Fitzgerald, M.; Stokes, J. R. (2019). New insights into cooked rice quality by measuring modulus, adhesion and cohesion. Journal of Food Engineering, 240, 21-28 (D1).

Invited Talks

  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. Computational Materials Science at BCAM. 1stConference on Advance 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.
  6. Bonilla, M. R.; García-Daza, Fernandes-Pendás, M.; F.; Carrasco, J.; Akhmatskaya, E.Multiscale modelling of ionic conduction in advanced battery materials. VIII International Conference on Coupled Problems in Science and Engineering. Sitges, Spain, June 3 - 5, 2019.
  7. Bonilla, M. R. Lessons on cell wall mechanics from the mechanical analysis of bacterial cellulose. Multiscale Modeling of Cell Wall Mechanics and Growth in Walled Cells. Banff, Canada, October 18 - 23, 2015.

Selected oral presentations

  1. M. R. Bonilla; F. G. Daza; H. A. Cortés; J. Carrasco; E. Akhmatskaya. 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.
  2. M. R. Bonilla; F. G. Daza; J. Carrasco; E. Akhmatskaya. 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.
  3. M. R. Bonilla; A. Lozano; B. Escribano; J. Carrasco; E. Akhmatskaya. Force field development and advanced force-field simulation of diffusion in solid energy materials. 7th EuCheMS Chemistry Congress. Liverpool, UK. Aug. 26 - 30, 2018.
  4. M. R. Bonilla; Lozano; B. Escribano; J. Carrasco; E. Akhmatskaya. 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.


  • 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. Jan 2024 
  2. Juan de la Cierva Fellowship – incorporation. Feb 2020