Curriculum Vitae

Education

Ph.D. in Chemical Engineering
The University of Queensland, Australia — 2014
Dissertation: Multiscale modelling of transport in porous media
Advisors: Prof. Suresh K. Bhatia

M.Sc. in Chemical Engineering
Universidad Nacional de Colombia — 2007

B.Sc. in Chemical Engineering
Universidad Nacional de Colombia — 2004

Work Experience

Basque Center for Applied Mathematics (BCAM), Spain
Senior Researcher     2024 – Present.
Juan de la Cierva Research Fellow     2020 - 2023.
Postdoctoral Research Fellow     2017 - 2019.

The University of Queensland, Australia
Postdoctoral Research Fellow 2014 - 2016.

Nutresa S.A
Research and Development Engineer; 2007 - 2009.

Individual Grants and Awards

Ramon y Cajal fellowship
Agencia Estatal de Investigación (MICIU) - 2024–2028
Juan de la Cierva Fellowship
Agencia Estatal de Investigación (MICIU) - 2020–2023
Key Foreign Experts Travel Grant
State Administration of Foreign Expert Affairs - Chinese Government 2024, 2025
HPC-Europa3 Fellowship
European Commission - 2019

Invited Seminars

R&D Center-Korea University (Seoul, South Korea): “Unravelling structure-transport relationships in Li7La3Zr2O13 garnets via data-driven structure prediction and ml-assisted dynamics and trajectory analysis.” Open Seminar. Seoul, South Korea. Feb. 3, 2026 (on invitation by Prof. Seoin Back).
Tecnalia (virtual): “Modelización atomística de la difusión y atrapamiento de hidrógeno en aceros”. Workshop “Tecnologías para acelerar la implantación de la metodología ICME (Integrated Computational Materials Engineering)”. Mar 31, 2025. 10+ industrial guests.
Tongji University (Shanghai, China): “Understanding lonic diffusion in solid electrolytes: an atomistic perspective”. Tongji-Covestro Young Scholars Lecture, Oct. 17, 2024 (on invitation by Prof. Menghao Yang).
UPV/EHU (Bilbao, Basque Country): “De los átomos a las aplicaciones: diseño y caracterización de materiales pioneros mediante simulaciones atomísticas”. Aulas BCAM, Apr 10, 2024.
BCAM (Bilbao, Basque Country): “Explotando métodos de “data-mining” en el diseño de materiales mejorados para baterías de estado sólido”. Innolab success stories, Open seminar, Dec 17, 2024.
The University of Queensland (Brisbane, Australia): “A first principles approach for understanding the impact of solute content and distribution in the dynamics of Hydrogen in alloys”. School of Mechanical Engineering, Oct 14, 2023 (on invitation by Prof. Mingyuan Lu).
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, Jun. 22, 2022 (on invitation by Prof. Jorge Calderon).
CIC energiGUNE (Vitoria-Gasteiz, Basque Country): “Molecular understanding of the interfacial Li-ion dynamics in composite solid-state electrolytes: the case of polyethylene oxide: Li7La3Zr2O12 composites”. Modeling and Computational Simulation group, March 18, 2022 (on invitation by Prof. Javier Carrasco).
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 (on invitation by Dr. Tanja van Mourik).
RISE institute (Gothenburg, Sweden): “Modelling the micromechanics of carbohydrate-based hydrogels”. Dpt. Food and Agriculture, Mar 12, 2018 (on invitation by Prof. P. Lopez-Sanchez).
National University of Colombia (Medellín, Colombia): “A multiscale approach for the modelling of adsorption and diffusion in nanoporous materials”. School of Mines seminar, March, 23, 2014 (on invitation by Prof. Hernán Alvarez).

Selected Conference Talks

Bonilla, M.R., Cortés H.A., Akhmatskaya E. Decoding Structure-Transport Relationships in Li7La3M2O13 (M = Nb, Ta) Garnets via ML Driven Simulation and Analysis. E-MRS Fall Meeting 2026 symposium: From Atoms to Applications: Multiscale Modelling and Data-Driven Strategies for Advanced Materials. Warsaw, Poland. Sep. 16–17, 2026 (invited).
Bonilla, M.R., Cortés H.A., Akhmatskaya E. Unsupervised framework for automating the analysis of structure and diffusion in solid-state electrolytes from atomistic simulations. Materials Development for Batteries (MDB): Progresses and Challenges. Seoul, South Korea. Sep. 29 – Oct. 3, 2025 (invited).
Akhmatskaya, E., Cortés, H.A., Bonilla, M.R., Teruel, A., Melnik, R. Screening Energetically Stable Structures of LLZO garnets for Lithium-Ion Battery Applications. XI International Conference on Coupled Problems in Science and Engineering COUPLED PROBLEMS 2025. Villasimius, Italy, May 25-28 2025 (invited).
Bonilla M. R., Cortés H.A., Akhmatskaya E. Uunsupervised learning framework for unraveling the structure-conductivity link in solid-state electrolytes. 247th Electrochemical Society Meeting. Montréal, Canada, May 18 – 22, 2025.
Kumar B. D., Bonilla M. R., Chakraborty P., Akhmatskaya E. The role of manganese and aluminium on hydrogen trapping and diffusion in Mn/Al rich steel alloys. Annual Conference of the German Physics Society (DPG). Berlin, Germany, Mar. 17 – 22, 2024 (speaker).
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 minisymposium: Success Stories of Mathematical Technologies in Societal Challenges and Industry. Wrocław, Poland, Jun. 26-30, 2023 (invited).
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. Feb. 5-8, 2023 (invited).
Bonilla M.R. Atomistic modelling of embrittlement in complex alloys. 1st Conference on Advance Materials in Spain AMats. Valencia, Spain. Nov. 7-9, 2022 (invited).
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.
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. Feb. 8 - 11, 2022 (invited).
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. Oct. 11-14, 2021 (invited).
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. Sep. 20 - 23, 2021.
Bonilla M.R., García-Daza F., Fernandes-Pendás M., 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, Jun. 3 - 5, 2019 (invited).
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.
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. Jun. 18 - 22, 2018.
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, Oct. 18 - 23, 2015 (invited).

Leadership Roles

2017 – present: Co-leader (with Prof. Elena Akhmatskaya) of the Energy Materials research line of the Modelling and Simulation in Life and Materials Science group (BCAM). We jointly set the line’s priorities, define future directions, and lead early career postdocs (Poulami Chakraborty, Bikram K. Das, Henry A. Cortés, Fabián G. Daza, Carlos A. León, Pinku Nath, Kamal Goswami) and research technicians (full list in Section 5.2). In addition, I co-coordinate an international consortium on Multiscale Simulation of Advanced Materials which is led by BCAM and brings together researchers from Basque Country (CIC energiGUNE), USA (Purdue U.), UK (U. St Andrews), and Colombia (U. Antioquia), as well as collaborators from Canada (U. Wilfrid Laurier), Spain (U. Carlos III) and China (Tongji U.).
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 modelling 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”) associated with the platform Math-in. 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 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.

Student Supervision and Mentoring

PhD advisory
- Ram Mohan T. Vallinayagam (2023 - 2027). Topic: Combining experiment and computation to engineer H-embrittlement resistant steels for wind-energy generation. (co-supervised by Dr. Iban Quintana, Tekniker (Spain)).
- Upcoming co-supervisor of a PhD student (2027 - 2030) within the eChemin MSCA Doctoral networks grant (main supervisor: Prof. Sergey Dvinskikh, KTH (Sweden)).

Internship Students / Research Technicians
- Iker Jahangir Pérez (Digipen, Spain). Topic: Digital atomistic reconstruction of steel samples from SEM imaging (2026).
- Oscar David Orozco (Universidad del Norte, Colombia). Topic: Simulation of composite electrolytes incorporating high entropy oxides (2025).
- Behrooz Karami (Università degli Study di Brescia). Topic: Implementation of Meta-heuristic methods for resolving the crystal structure of semi-disordered materials (2023).
- Dr. Bikram K. Das (Jadavpur University, India). Topic: Assessing reaction mechanisms associated with SEI formation (currently a postdoc in the MSLMS group) (2022).
- Dr. Henry A. Cortés (UBA, Argentina). Topic: Modelling of battery materials and associated interfaces (currently a postdoc in the MSLMS group) (2021).
- Guo D. Zhao (Shanghai University, China). Topic: Using DFT to assess Na-Fe-Cl compounds as cathode materials for Na-ion batteries (2020).
- Dr. Andrew C. Girder (SFSU, USA). Topic: Force Field development in solid electrolytes (2019).

Mentoring
The BATERA Mentoring program at BCAM connects PhD students with experienced researchers to develop learning, time management and leadership skills. I have mentored three BCAM students to date: Dr. Marina Echeverría (2022), Ms. Cristina Galán (2023), and Mr. Gabriel Guzmán Schiller (2025).)

Internationalization and mobility

I have spent 12 years outside my native country (Colombia) in 4 different nations: as a PhD student (Australia), postdoctoral researcher (Australia, Spain), and long-term academic visitor (Germany, UK, Colombia). I speak 3 languages (Spanish, English, Italian), and have collaborated with 46 co-authors from over 10 nationalities. I have (co-) supervised researchers (between PhD students, technicians, and interns) from USA, China, India, Colombia.

Selected research visits

Institution: R&D Center-Korea University (Seoul, South Korea).
Dates: 1-Feb-2026 to 7-Feb-2026.
Host: A/Prof. Prof. Seoin Back (sback@korea.ac.kr).
Institution: Tonji University (Shanghai, China).
Dates: 10-Oct-2024 to 26-Oct-2024.
Host: A/Prof. Menghao Yang (menghaoyoung@tongji.edu.cn).
Institution: The University of Queensland (Brisbane, Australia).
Dates: 10-Oct-2024 to 26-Oct-2024.
Host: Dr. Mingyuan Lu (m.lu1@uq.edu.au).
Institution: Universidad de Antioquia (Colombia) - CIDEMAT (Centro de Investigación, Innovación y Desarrollo de Materiales).
Dates: 10-Jun-2022 to 25-Jun-2022.
Host: Prof. Jorge Andrés Calderón (andres.calderon@udea.edu.co).
Institution: St Andrews University (St Andrews, UK).
Dates: 06-Apr-2019 – 26-May-2019.
Host: Dr. Tanja van Mourik (tvm22@st-andrews.ac.uk).
Institution: RISE institutes (Sweden).
Dates: 20-Feb-2019 – 27-Feb-2019.
Host: Dr. P. Lopez-Sanchez (currently at U. Santiago de Compostela, Spain: patricialopez.sanchez@usc.es).
Institution: IBM research (Melbourne, Australia).
Dates: 10-Sept-2015 – 30-Sept-2015.
Host: Prof. Toni Bacic (abacic@unimelb.edu.au).
Institution: Leipzig University (Germany).
Dates: July-2012 – Nov-2012 (Predoctoral).
Host: Emeritus Prof. Jörg Kärger (kaerger@physik.uni-leipzig.de).

Full list of publications (last updated Jun 24, 2026)

*Corresponding author (journal percentiles from Scopus at the year closest to publication)

Cortés, H.A., Das B.K., Früchtl H., van Mourik T., Thangadurai V., Akhmatskaya, E., Bonilla, M.R.* Garnets Li7La3M2O13 (M= Ta, Nb): Stable phases and superior ionic conductors? Journal of Power Sources (2026), 677, 240034. https://doi.org/10.1016/j.jpowsour.2026.240034
Gong Y., Fan Y., Chen Y., Bonilla, M.R., Cortés H.A., Gao C., Huang Y., Yang M. Interfacial Atomistic Evolution in Sodium‐Ion Battery using a Graph‐Theoretic Approach. Small (2026), 22, e11841 (D1). https://doi.org/10.1002/smll.202511841
Cortés, H.A., Bonilla, M.R., Akhmatskaya, E. Unsupervised density-based method for analyzing ion mobility in crystalline solid-state electrolytes. npj Computational Materials (2025), 11, 368 (D1). https://doi.org/10.1038/s41524-025-01861-6
Agudelo H.D., Vasquez F.A., Calderón J.A., Torresi R.M., Carmine E., Das B.K., Cortés H.A., Bonilla M.R., Akhmatskaya E. Enhanced Stability of Spinel LiMn1.5Ni0.5O4 with V Doping for High-Voltage Li-Ion Batteries in Organic and Ionic Liquid Electrolytes. Journal of Alloys and Compounds (2025), 1039, 183060 (Q1). https://doi.org/10.1016/j.jallcom.2025.183060
Das B.K., Cortés H.A., Bonilla M.R., Yang M., Carrasco J., Akhmatskaya E. DMC matters: the role of dimethyl carbonate in SEI formation on oxygen functionalized anodes. Journal of Materials Chemistry A (2025), 13, 27557-27576 (D1). https://doi.org/10.1039/D5TA02003D
Vallinayagam R.M.T., Quintana I., Akhmatskaya E., Bonilla M.R.* Strengths and Pitfalls of classical interatomic potentials for the modelling of hydrogen embrittlement in BCC-Fe: A benchmarking analysis. Computational Materials Science (2025), 258, 114042 (Q1). https://doi.org/10.1016/j.commatsci.2025.114042
Bonilla M.R., Kannam S.K., Downton M.T., Doblin M.S., Bacic A., Gidley M.J., Stokes J.R. Micromechanical modelling of cellulose hydrogel composites based on coarse-grained molecular dynamics. Soft Matter (2025), 21, 5480-5493 (Q1). https://doi.org/10.1039/D4SM01488J
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 Ga0.15/Sc-Li7La3Zr2O12. Journal of Materials Chemistry A (2024), 12, 5181-5193 (D1). https://doi.org/10.1039/D3TA07036K
Das B.K., Chakraborty P., Lu M., Bonilla M.R., Akhmatskaya E. The impact of Mn and Al on the trapping and diffusion of hydrogen in γ-Fe: An atomistic insight. International Journal of Hydrogen Energy (2024), 83, 731-744 (D1). https://doi.org/10.1016/j.ijmecsci.2024.109689
Li X., Bonilla M.R., Lu M., Huang H. (2024) Atomistic understanding of ductile-to-brittle transition in single crystal Si and GaAs under Nanoscratch. International Journal of Mechanical Sciences (2024), 282, 109689 (D1). https://doi.org/10.1016/j.ijmecsci.2024.109689
López L., Jaramillo F., Calderón J.A., Tirado J.L., Akhmatskaya E., Bonilla M.R.. 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* (2023), 968, 172123 (D1). https://doi.org/10.1016/j.jallcom.2023.172123
Cortés H.A., Bonilla M.R., Marinero E., Carrasco J., Akhmatskaya E. Anion trapping and ionic conductivity enhancement in PEO-based composite polymer-Li7La3Zr2O12 electrolytes: the role of the garnet Li molar content. Macromolecules (2023), 56, 4256-4266 (D1). https://doi.org/10.1021/acs.macromol.3c00568
Bonilla M.R., García-Daza F., Cortés H.A., Carrasco J., Akhmatskaya, E. 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* (2022), 623, 870-882 (D1). https://doi.org/10.1016/j.jcis.2022.05.069
Lopez-Sanchez P., Assifaoui A., Cousin F., Moser J., Bonilla M.R., Ström A. Impact of glucose on the nanostructure and mechanical properties of calcium-alginate hydrogels. Gels (2022), 8, 71 (Q3). https://doi.org/10.3390/gels8020071
Bonilla M.R., García-Daza F., Aguesse F., Ranque P., Carrasco J., Akhmatskaya E. Unveiling interfacial Li-ion dynamics in Li7La3Zr2O12/PEO(LiTFSI) composite polymer-ceramic solid electrolytes for all-solid-state lithium batteries. ACS Applied Materials & Interfaces* (2021), 13, 30653–30667 (D1). https://doi.org/10.1021/acsami.1c07029
Shewan H. M., Yakubov G.E., Bonilla M.R., Stokes J.R. Viscoelasticity of non-colloidal hydrogel particle suspensions at the liquid–solid transition. Soft Matter (2021), 17, 5073-508 (Q1). https://doi.org/10.1039/D0SM01624A
Lopez-Sanchez P., Martinez-Sanz M., Bonilla M.R., Sonni F., Gilbert E.P., Gidley M.J. Nanostructure and poroviscoelasticity in cell wall materials from onion, carrot, and apple: roles of pectin. Food Hydrocolloids (2020), 98, 105253 (D1). https://doi.org/10.1016/j.foodhyd.2019.105253
Bonilla M.R., García-Daza F., Carrasco J., Akhmatskaya E. Exploring Li-ion conductivity in cubic, tetragonal, and mixed-phase Al-substituted Li7La3Zr2O12 using atomistic simulations and effective medium theory. Acta Materialia* (2019), 175, 426-435 (D1). https://doi.org/10.1016/j.actamat.2019.06.033
García-Daza F., Bonilla M.R., Llordés A., Carrasco J., Akhmatskaya E. Atomistic insight into ion transport and conductivity in Ga/Al-substituted Li7La3Zr2O12 solid electrolytes. ACS Applied Materials & Interfaces (2019), 11, 753–765 (D1). https://doi.org/10.1021/acsami.8b17217
Dolan G.K., Cartwright B., Bonilla M.R., Gidley M.J., Stokes J.R., Yakubov G.E. Probing adhesion between nanoscale cellulose fibres using AFM lateral force spectroscopy: the effect of hemicelluloses on hydrogen bonding. Carbohydrate Polymers (2019), 208, 97-107 (D1). https://doi.org/10.1016/j.carbpol.2018.12.052
Yu L., Witt T., Bonilla M.R., Turner M.S., Fitzgerald M., Stokes J.R. New insights into cooked rice quality by measuring modulus, adhesion, and cohesion. Journal of Food Engineering (2019), 240, 21-28 (D1). https://doi.org/10.1016/j.jfoodeng.2018.07.010
Bonilla M.R., Lozano A., Escribano B., Carrasco J., Akhmatskaya E. Revealing the mechanism of sodium diffusion in NaxFePO4 using an improved force field. Journal of Physical Chemistry C* (2018), 122, 8065–8075 (Q1). https://doi.org/10.1021/acs.jpcc.8b00230
Meldrum O.W., Yakubov G.E., Bonilla M.R., Deshmukh O., McGuckin M.A., Gidley M.J. Mucin gel assembly is controlled by a collective action of non-mucin proteins, disulfide bridges, Ca2+-mediated links, and hydrogen bonding. Scientific Reports (2018), 8, 5802 (D1). https://doi.org/10.1038/s41598-018-24223-3
Ai J., Witt T., Gidley M.J., Turner M.S., Stokes J.R.; Bonilla M.R.* Modelling of thermal sterilisation of high-moisture snack foods: feasibility analysis and optimization. Food and Bioprocess Technology (2018), 11, 979–990 (D1). https://doi.org/10.1007/s11947-018-2075-8
Lopez-Sanchez P., Martinez-Sanz M., Bonilla M.R., Wang D., Gilbert E.P., Stokes J.R., Gidley M.J. Cellulose-pectin composite hydrogels: Intermolecular interactions and material properties depend on order of assembly. Carbohydrate Polymers (2017), 162, 71-81 (D1). https://doi.org/10.1016/j.carbpol.2017.01.049
Dolan G. K., Yakubov G.E., Bonilla M.R. Lopez-Sanchez P. Stokes J.R. Friction, lubrication, and in situ mechanics of poroelastic cellulose hydrogels. Soft Matter (2017), 13, 3592-3601 (D1). https://doi.org/10.1039/C6SM02709A
Yakubov G.E., Bonilla M.R., Chen H., Doblin M.S., Bacic A., Gidley M.J. Mapping nano-scale mechanical heterogeneity of primary plant cell walls. *Journal of Experimental Botany (2016), 67, 2799-2816 (D1). https://doi.org/10.1093/jxb/erw117
Lopez-Sanchez P., Martinez-Sanz M., Bonilla M.R., Wang D., Walsh C.T. Pectin impacts cellulose fibre architecture and hydrogel mechanics in the absence of calcium. Carbohydrate Polymers (2016), 153, 236-245 (D1). https://doi.org/10.1016/j.carbpol.2016.07.113
Bonilla M.R., Lopez-Sanchez P., Gidley M.J., Stokes, J.R. Micromechanical model of biphasic biomaterials with internal adhesion: application to nanocellulose hydrogel composites. Acta Biomaterialia (2016), 29, 149-160 (D1). https://doi.org/10.1016/j.actbio.2015.10.032
Bonilla M.R., Stokes J.R., Gidley M.J., Yakubov G.E. Interpreting atomic force microscopy nanoindentation of hierarchical biological materials using multi-regime analysis. Soft Matter (2015), 11, 1281-1292 (D1). https://doi.org/10.1039/C4SM02440K
Lopez-Sanchez P., Bonilla M.R., Wang D., Brulhart S., Stokes J.R., Gidley M.J. Micromechanics and Poroelasticity of Hydrated Cellulose Networks. Biomacromolecules (2014), 15, 2274-2284 (D1). https://doi.org/10.1021/bm500405h
Bonilla M.R., Valiullin R., Kärger J., Bhatia S.K. Understanding adsorption and transport of light gases in hierarchical materials using molecular simulation and effective medium theory. The Journal of Physical Chemistry C (2014), 118, 14355-14370 (D1). https://doi.org/10.1021/jp5028228
Bonilla M.R., Titze T., Schmidt F. et al. Diffusion study by IR micro-imaging of molecular uptake and release on mesoporous zeolites of structure type CHA and LTA. Materials (2013), 6, 2662-2688 (Q2). https://doi.org/10.3390/ma6072662
Bonilla M.R., Bhatia S.K. Diffusion in pore networks: effective self-diffusivity and the concept of tortuosity. The Journal of Physical Chemistry C (2013), 117, 3343-3357 (D1). https://doi.org/10.1021/jp3070954
Gao X., Bonilla M.R., Diniz da Costa, J.C., Bhatia S.K. The transport of gases in a mesoporous gamma-alumina supported membrane. Journal of Membrane Science (2013), 428, 357–370 (D1). https://doi.org/10.1016/j.memsci.2012.10.015
Gao X., Bonilla M.R., Diniz da Costa J.C., Bhatia S.K. The transport of gases in macroporous alpha-alumina supports. Journal of Membrane Science (2012), 409, 24–33 (D1). https://doi.org/10.1016/j.memsci.2012.03.003
Bonilla M.R., Bhatia S.K. Multicomponent effective medium-correlated random walk theory for the diffusion of fluid mixtures through porous media. Langmuir (2012), 28, 517-533 (D1). https://doi.org/10.1021/la2040888
Bonilla M.R., Bhatia S.K. The low-density diffusion coefficient of soft-sphere fluids in nanopores: Accurate correlations from exact theory and criteria for applicability of the Knudsen model. Journal of Membrane Science (2011), 382, 339-349 (D1). https://doi.org/10.1016/j.memsci.2011.08.033
Bhatia S.K., Bonilla M.R., Nicholson D. Molecular transport in nanopores: a theoretical perspective. Physical Chemistry Chemical Physics (2011), 13, 15350-15383 (Q1). https://doi.org/10.1039/C1CP21166H
Bonilla, M.R., Bae J.S., Nguyen T. X., Bhatia S.K. Heat treatment-induced structural changes in SiC-derived carbons and their impact on gas storage potential. The Journal of Physical Chemistry C (2010), 114, 16562-16575 (D1). https://doi.org/10.1021/jp105473x

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. https://doi.org/10.1007/978-3-030-61844-5_6