Advancing Solid Interface and Lubricants by First Principles Materials Design (SLIDE)

“Advancing Solid Interface and Lubricants by First Principles Material Design” (SLIDE) is a project founded by the European Research Council through a Consolidator Grant and hosted by the University of Bologna. The principal investigator is Prof. Maria Clelia Righi. The activities started on November the 1st 2020. The goal of the project is to port material design paradigm based on first principles material discovery to the field of tribology to advance the study of solid interfaces and design materials to reduce friction.”

Friction and wear result in massive energy and environmental costs. By improving tribology technologies, a huge amount of energy could be saved, with a corresponding reduction in fuel consumption and carbon dioxide emissions. Tribology technologies are nowadays based entirely on materials. Improving lubricant materials is not an easy task, as their function is governed by atomistic processes that occur at the buried sliding interface, which is very difficult to monitor in real time by experiments. Simulations can play a crucial role here, in particular those based on a quantum mechanical approach, which is essential for an accurate description of the chemical reactions occurring conditions of enhanced reactivity imposed by the mechanical stresses applied.

The goal of SLIDE is to port the most advanced paradigms for materials modeling and design into the field of tribology and perform:

  1. In silico experiments to advance lubricants. SLIDE will focus, in particular, on the development of environmentally friendly alternatives to commercial additives used in engine oils;
  2. High-throughput screening of the adhesion and shear strength of solid interfaces. The (machine learning) analysis of the populated database will allow for predictive understanding.
Invited Presentations at International Conferences and Invited Seminars
  1. ESMC 2025, 2th European Solid Mechanics Conference, 7-11 July 2025, Lyon (France)
  2. Swiss Federal Laboratories for Materials Science and Technology (Invited seminar), 16–17 June 2025, Zurich (Switzerland)
  3. PASC25, 16-18 June 2025, Brugg (Switzerland)
  4. Workshop on Computational Physics and Materials Science: Total Energy and Force Method, 8-10 January 2025, Trieste (Italy)
  5. Master in Science Communication at SISSA (Invited Conference), 7 January 2025, Trieste (Italy)
  6. Summit of Materials Science 2024 and GIMRT User Meeting 2024, 27-28 November 2024, Sendai (Japan)
  7. Nothwestern Polytechnical University (NPU) in Xi’an (Invited Seminar), 25 November 2024, Xi’an (China)
  8. Politecnico di Torino (Invited Seminar), 16 October 2024, Torino (Italy)
  9. Condensed Matter Theory CMT@Brixen, 27-29 August 2024, Bressanone (Italy)
  10. International Symposium on Computational Structure Prediction and Advanced Materials, 22-23 August 2024, Lavien La neuve (Belgium)
  11. 78th STLE Annual Meeting & Exhibition, 19–23 May 2024, Minneapolis (USA)
  12. Friction 2024, 26–27 February 2024, Oberhof (Germany)
  13. MolSImEng 2023, 6 October 2023, Milan (Italy)
  14. International Tribology Conference 2023, 25–30 September 2023, Fukuoka (Japan)
  15. Tribochemistry Beppu 2023, 22–24 September 2023, Beppu (Japan)
  16. FEMS EuroMat 2023, 3–7 September 2023, Frankfurt (Germany)
  17. Virtual Symposium: Digital Tribology, 19–20 July 2023, Online
  18. Tribology – Gordon Research Conference, 23–28 June 2023, Lewiston (USA)
  19. Tribology International Conference, 26–28 April 2023, Lisbon (Portugal)
  20. WeSSt Web Seminar Series on Tribology, 22 December 2023, Online
  21. Junior Euromat 2022, 19–22 July 2022, Coimbra (Portugal)
  22. Nordtrib, 14–16 June 2022, Alesund (Norway)
  23. Tribochemistry, 6-8 June 2022, Beune (France)
  24. The International Conference on Metallurgical Coatings and Thin Films (ICMCTF), 22–27 May 2022, San Diego (USA)
  25. Tribology International Conference, 27–29 April 2022, Online
  26. 2D Mat, 1 February 2022, Online
  27. IUPAC World Chemistry Congress 2021 Virtual, 19 August 2021, Online
  28. STLE Annual Meeting & Exhibition, 19 May 2021, Online
  29. Vienna Virtual Materials Tribology Workshop, 24 November 2020, Online
  30. WeSSt Web Seminar Series on Tribology, 16 June 2020, Online
Developed and Released Computational Tools
For more details on the software tools, visit the Software & Databases page.
  • Tribchem: For high throughput first-principles calculations of solid surfaces and interfaces [20], Tribchem GitLab repository;
  • XSORB: Automatized search of the most stable adsorption configuration and energy of molecules on surfaces[18], XSORB GitLab repository;
  • SCS: Dataset population for training machine learning potential with automated system generation and strategic sampling[42], SCS GitLab repository.

Publications

[48] P.L. Silvestrelli, S. Subashchandrabose, A. Ambrosetti, M.C. Righi Sliding properties of transition metal dichalcogenide bilayers, The Journal of Chemical Physics 163 (8), 084709 (2025) (PDF).

[47] A. Muthuperiyanayagam, E. Pedretti, M.C. Righi, D. Di Tommaso Optimized Selectivity in CO2 Electrochemical Reduction Using Amorphous CuNi Catalysts: Insights from Density Functional Theory and Machine Learning Simulations, Journal of Energy Chemistry, in printing (2025).

[46] S. Giaremis, H.T.T. Ta, M. Ferrario, M.C. Righi, Tribological Properties of Diamond-Silica Interfaces: Effects of surface termination, orientation and boron doping, Diamond and Related Materials, 112726 (2025) (PDF).

[45] A. Rosenkranz, M. Soler, G. Boidi, B. Ronai, M. Varga, F. Pineda, M.C. Righi, Physical and chemical approaches to tailor 2D coating/substrate adhesion – Experimental and theoretical insights, Advances in Colloid and Interface Science 345, 103631 (2025) (PDF).

[44] T. Omiya, A. Welle, M. Evaristo, P. Sharma, A. Cavaleiro, A.C. Serra, J.F.J. Coelho, M.C. Righi, F. Ferreira, Polymer derived tribofilm on silicon-doped diamond-like carbon coatings, Applied Surface Science, 164200 (2025) (PDF).

[43] F. Benini, P. Restuccia, E. Pedretti and M.C. Righi, Ab Initio Insights into Zinc Dialkyldithiophosphate Linkage Isomers and Oxidative Degradation: Implications for Tribology, ACS Applied Nano Materials 8, 14103 (2025) (PDF).

[42] A. Pacini, M. Ferrario, and M.C. Righi, Accelerating Data Set Population for Training Machine Learning Potentials with Automated System Generation and Strategic Sampling, Journal of Chemical Theory and Computation 21, 7102 (2025) (PDF).

[41] Y. Long, J.M. Martin, F. Dubreuil, B. Thiebaut, S. Loehlé, H.T.T. Ta, M. Ferrario, M.C. Righi, and M.I. De Barros Bouchet, Reducing friction and wear with alkyl gallate additives in water-based lubricants, Materials Today Nano 30, 100629 (2025) (PDF).

[40] H.T.T. Ta, M. Ferrario, S. Loehlé, and M.C. Righi, Probing additives for green lubricants with the aid of machine learning molecular dynamics: The case of gallate molecules for aqueous solutions, Applied Surface Science 695, 162836 (2025) (PDF).

[39] S. Giaremis, and M.C. Righi, Exploring atomistic wear mechanisms in B-doped diamond surfaces via ab initio calculations, Tribology International 204, 110438 (2025) (PDF).

[38] H. Li, X. Sui, P. Ayala, E. Marquis, H. Rabl, A. Ertl, P. Bilotto, Y. Shang, J. Li, L. Xu, M.C. Righi, D. Eder, and C. Gachot, Advanced Solid Lubrication with COK-47: Mechanistic Insights on the Role of Water and Performance Evaluation, Advanced Science 12, 2415268 (2025) (PDF).

[37] P.G. Grützmacher, A. Majed, E. Marquis, X. Sui, M.C. Righi, M. Sauer, A. Foelske, M. Naguib, and C. Gachot, Transition metal carbo chalcogenides: A novel family of 2D solid lubricants, Carbon 231, 119695 (2025) (PDF).

[36] M. Vezzelli, M. Rodríguez Ripoll, S. Schwarz, A. Erdemir, M.C. Righi, and C. Gachot, A Different Perspective on the Solid Lubrication Performance of Black Phosphorous: Friend or Foe?, Published in Advanced Engineering Materials (2024) (PDF).

[35] T. Omiya, E. Pedretti, M. Evaristo, A. Cavaleiro , A.C. Serra, J.F.J. Coelho, F. Ferreira, and M.C. Righi, Synergistic effects of nitrogen-containing functionalized copolymer and silicon-doped DLC for friction and wear reduction, Tribology International 200, 110183 (2024) (PDF).

[34] E. Damiani, M. Marsili, and M.C. Righi, Tuning the adhesion of diamond/copper interfaces through surface chemical modifications and reconstruction, Carbon 230, 119555 (2024) (PDF).

[33] A. Pacini, M. Ferrario, S. Loehlé, and M.C. Righi, Advancing tribological simulations of carbon-based lubricants with active learning and machine learning molecular dynamics, The European Physical Journal Plus 139, 549 (2024) (PDF).

[32] Y. Long, A. Pacini, M. Ferrario, N. Van Tran, S. Peeters, B. Thiebaut, S. Loehlé, J.M. Martin, M.C. Righi, and M.I. De Barros Bouchet, Superlubricity from mechanochemically activated aromatic molecules of natural origin: A new concept for green lubrication, Carbon 228, 119365 (2024) (PDF).

[31] H.T.T. Ta, M. Ferrario, S. Loehlé, and M.C. Righi, Ab initio Informed Machine Learning Potential for Tribochemistry and Mechanochemistry: Application for Eco–friendly Gallate Lubricant Additive, Computational Materials Today 1, 100005 (2024) (PDF).

[30] G. Boidi, B. Ronai, D. Heift, F. Benini, M. Varga, M.C. Righi, A. Rosenkranz, Tribology of 2D Black Phosphorus – Current State-of-the-Art and Future Potential, Advances in Colloid and Interface Science 328, 103180 (2024).

[29] E. Poli, M. Cutini, M.A. Nosir, O. Chehaimi, and M.C. Righi, Effects of surface chemical modifications on the adhesion of metallic interfaces. An high-throughput analysis, Applied Surface Science 664, 160177 (2024) (PDF).

[28] G. Boidi, D. Zambrano, S. Schwarz, E. Marquis, M. Varga, M. Rodríguez Ripoll, E. Badisch, M.C. Righi, C. Gachot, P.G. Grtzmacher, and A. Rosenkranz, Solid lubrication performance of hybrid Ti3C2Tx/MoS2 coatings, Carbon 225, 119067 (2024).

[27] S. Giaremis, and M.C. Righi, Tuning the adsorption of H2O, H2 and O2 molecules on diamond surfaces by B-doping, Surfaces and Interfaces 46, 104105 (2024) (PDF).

[26] A. Rosenkranz, B. Wang, D. Zambrano, J. Marqués Henríquez, J.Y. Aguilar-Hurtado, E. Marquis, P. Restuccia, B.C. Wyatt, M.C. Righi, and B. Anasori, Solid-Lubrication performance of Ti3C2Tx — effect of tribo-chemistry and exfoliation, Materials Today Nano 25, 100464 (2024) (PDF).

[25] Y. Guan, E. Marquis, M.C. Righi, J. Galipaud, F. Dubreuil, J. Dufils, E. Macron, F. Dassenoy, M.I. De Barros Bouchet, Friction control by load-induced structure modification of overbased detergent in fully formulated lubricant, Tribology International 192, 109307 (2024) (PDF).

[24] H.T.T. Ta, N.V. Tran, and M.C. Righi, Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules, Langmuir 39, 14396 (2023) (PDF).

[23] F. Benini, P. Restuccia, and M.C. Righi, Zinc dialkyldithiophosphates adsorption and dissociation on ferrous substrates: An ab initio study, Applied Surface Science 642, 158419 (2023) (PDF).

[22] H.T.T. Ta, N.V. Tran, and M.C. Righi, Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations, ACS Applied Nano Materials 6, 16674 (2023) (PDF).

[21] P.G. Grützmacher, M. Cutini, E. Marquis, M. Rodríguez Ripoll, H. Riedl, P. Kutrowatz, S. Bug, C.J. Hsu, J. Bernardi, C. Gachot, A. Erdemir, and M.C. Righi, Se Nano-Powder Conversion into Lubricious 2D Selenide Layers by Tribochemical Reactions, Advanced Materials 35, 2302076 (2023) (PDF).

[20] G. Losi, O. Chehaimi, and M.C. Righi, TribChem: a Software for the First-principles, High-Throughput Study of Solid Interfaces and their Tribological properties, Journal of Chemical Theory and Computation 19, 5231 (2023) (PDF).

[19] S. Kajita, A. Pacini, G. Losi, N. Kikkawa, and M.C. Righi, Accurate multiscale simulation of frictional interfaces by Quantum Mechanics/Green’s Function molecular dynamics, Journal of Chemical Theory and Computation 19, 5176 (2023) (PDF).

[18] E. Pedretti, P. Restuccia, and M.C. Righi, Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface, Computer Physics Communications 291, 108827 (2023) (PDF).

[17] A. Ciniero, G. Fatti, M. Marsili, D. Dini, and M.C. Righi, Defects drive the tribocharging strength of PTFE: an ab-initio study, Nano Energy 112, 108502 (2023) (PDF).

[16] F. Benini, N. Bassoli, P. Restuccia, M. Ferrario, and M.C. Righi, Interaction of water and oxygen molecules with phosphorene: an ab initio study, Molecules 28, 3570 (2023) (PDF).

[15] P. Restuccia, G. Losi, O. Chehami, M. Marsili, and M.C. Righi, High throughput first principles prediction of interfacial adhesion energies in metal-on-metal contacts, ACS Applied Materials & Interfaces 15, 19624 (2023) (PDF).

[14] E. Marquis, F. Benini, B. Anasori, A. Rosenkranz, and M. C. Righi, Effect of vacancies and edges in promoting water chemisorption on titanium-based MXenes, Nano Convergence 10, 16 (2023) (PDF).

[13] A. Rosenkranz, M.C. Righi, A. B. Anasori, and V. Mochalin, Perspective of 2D MXenes Tribology, Advanced Materials 35, 2207757 (2023) (PDF).

[12] S. Peeters, G. Losi, S. Loehlé, and M.C. Righi, Aromatic molecules as sustainable lubricants explored by ab initio simulations, Carbon 203, 717 (2023) (PDF).

[11] M. Cutini, G. Forghieri, M. Ferrario, and M.C. Righi, Adhesion, Friction and Tribochemical reactions at the Diamond-Silica Interface, Carbon 203, 601 (2023) (PDF).

[10] G. Losi, M. Cutini, P. Restuccia, and M. C. Righi, Modeling phosphorene and MoS2 interacting with iron: lubricating effects compared to graphene, Journal of Nanostructure in Chemistry 13, 497 (2023) (PDF).

[9] P.V. Antonov, P. Restuccia, M.C. Righi, and J.W.M. Frenken, Attractive curves: the role of deformations in adhesion and friction on graphene, Nanoscale Advances 4, 4175 (2022) (PDF).

[8] N.V. Tran, and M.C. Righi, Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces, Carbon 199, 497 (2022) (PDF).

[7] E. Marquis, M. Cutini, B. Anasori, A. Rosenkranz, and M.C. Righi, Nanoscale MXene Interlayer and Substrate Adhesion for Lubrication: A Density Functional Theory Study, ACS Applied Nano Materials 5, 10516 (2022) (PDF).

[6] S. Peeters, G. Losi, P. Restuccia, and M. C. Righi, Unravelling the mechanism to form MoS2 lubricant layers from MoDTC by ab initio simulations, Applied Surface Science 606, 154880 (2022) (PDF).

[5] S. Peeters, A. Barlini, J. Jain, N. N. Gosvami, and M. C. Righi, Adsorption and decomposition of ZDDP on lightweight metallic substrates: Ab initio and experimental insights, Applied Surface Science 600, 153947 (2022) (PDF).

[4] Z. Liu, A. Hinaut, S. Peeters, S. Scherb, E. Meyer, M.C. Righi, and T. Glatzel, 2D KBr/Graphene Heterostructures—Influence on Work Function and Friction, Nanomaterials 12, 968 (2022) (PDF).

[3] M. Wolloch, G. Losi, O. Chehaimi, F. Yalcin, M. Ferrario, and M.C. Righi, High-throughput generation of potential energy surfaces for solid interfaces, Computational Materials Science 207, 111302 (2022) (PDF).

[2] M. Stella, C.D. Lorentz, and M.C. Righi, Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2, 2D Materials 8, 35052 (2021) (PDF).

[1] S. Peeters, C. Charrin, I. Duron, S. Loehlé, B. Thiebaut, and M.C. Righi, Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates, Materials Today Chemistry 21, 100487 (2021) (PDF).

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