Research

My work focuses on computational modeling and simulation of many-particle systems. The tools come from statistical mechanics: molecular dynamics, the discrete element method (DEM) and its coupling with computational fluid dynamics (CFD–DEM), Monte Carlo, liquid-state theory, genetic algorithms and neural networks. I apply them to problems at very different scales, from proteins and fluids in nanopores to grains flowing through an aperture and tissues made of thousands of cells.

Beyond academic research, I have taken part in collaborations and technological services with companies such as YPF Tecnología (Y-TEC), Mainero and BOMARE S. A.

The sections below summarize my current research lines, with a few representative papers. The full list is in Publications.

Granular matter

I study how granular materials flow, clog and transmit forces. These are out-of-equilibrium systems in which grain shape and friction determine the collective behavior. Using DEM simulations, I analyze clogging of grains passing through narrow apertures and how to reduce it by adding small, low-friction or magnetic particles; the discharge of silos with granular mixtures; the stick-slip dynamics of an intruder moving through a granular medium; the structure of force networks; and the use of granular materials to attenuate vibrations (particle dampers). Coupled with fluid dynamics (CFD–DEM), the same tools are applied to the transport and conductivity of proppants in fractures of unconventional reservoirs.

Frequent collaborators: L. A. Pugnaloni, L. Kondic, R. Kozlowski, J. E. S. Socolar, M. A. Madrid, M. Sánchez.

  • Vega, Federico G.; Carlevaro, C. Manuel; Baldini, Mauro; Madrid, Marcos A. and Pugnaloni, Luis A., «Simulation of proppant conductivity test: effect of particle size dispersion», Petroleum Science and Technology, 43(9), 1010–1028. (2025)
  • Zablotsky, Amir; Madrid, Marcos A.; Carlevaro, C. Manuel; Kuperman, Marcelo; Pugnaloni, Luis A. and Bouzat, Sebastián, «Reduction of clogging of vibrated grains passing through a narrow aperture by the addition of low-friction particles», Phys. Rev. E, 110, 034902. (2024)
  • Baldini, Mauro; Carlevaro, C. Manuel; Pugnaloni, Luis A. and Sánchez, Martín, «Numerical simulation of proppant transport in a planar fracture. A study of perforation placement and injection strategy», International Journal of Multiphase Flow, 109, 207 - 218. (2018)
  • Sánchez, Martín and Carlevaro, C. Manuel, «Nonlinear dynamic analysis of an optimal particle damper», Journal of Sound and Vibration, 332(8), 2070–2080. (2013)

Confined fluids

When a fluid is confined in pores or channels a few nanometers wide, its structure and transport differ from those of the bulk fluid. Using molecular dynamics, I study the transport of fluid mixtures through organic and inorganic nanochannels and the pervaporation of water–methanol mixtures through graphene nanotubes. This line builds on earlier work on liquid-state theory (including a microscopic model of liquid water), dielectric properties and percolation in fluids.

Frequent collaborators: F. Vericat, C. O. Stoico, D. G. Renzi, E. Lomba, M. Martín Ramírez, S. Mosca.

  • Martín Ramírez, Mariano; Domené, Esteban Alejo and Carlevaro, Manuel, «Transport of Fluid Mixtures Through Organic and Inorganic Nanochannels: The Main Influence of Organic and Inorganic Poral Throats on the Molecular Distributions and Hydrodynamics of Different Confined Fluid Mixtures», Energy Technology, 14(1), e202501679. (2026)
  • Mosca, Santiago; Carlevaro, C. Manuel and Lomba, Enrique, «Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes», The Journal of Chemical Physics, 163(16), 164501. (2025)
  • Carlevaro, Carlos Manuel; Blum, Lesser and Vericat, Fernando, «Generalized mean spherical approximation for a model of water with dipole, quadrupole, and short-range potential of tetrahedral symmetry», Journal of Chemical Physics, 119(10), 5198–5215. (2003)
  • Carlevaro, C. Manuel; Stoico, César and Vericat, Fernando, «An exponential approximation for continuum percolation in dipolar hard-sphere fluids», Journal of Physics: Condensed Matter, 8(12), 1857–1867. (1996)

Molecular biophysics

I use molecular dynamics and other molecular modeling techniques to understand how the structure and dynamics of biomolecules depend on their environment: the hydration of xylitol, the binding mode of an α4β1 integrin antagonist (docking and free energy calculations), lipid exchange in crystal-confined fatty acid binding proteins, the anchoring of human islet amyloid polypeptide in hydroperoxidized lipid bilayers, and the effect of urea on bovine serum albumin. Some of this work combines simulation with experimental results such as X-ray crystallography.

Frequent collaborators: Y. R. Espinosa, H. A. Alvarez, E. I. Howard, E. R. Caffarena, C. G. Ferrara.

  • Espinosa, Yanis R.; Carlevaro, C. Manuel and Ferrara, C. Gastón, «Molecular mechanisms underlying the effects of urea and the structural dynamics of bovine serum albumin», Biointerphases, 20(4), 041003. (2025)
  • Alvarez, H. Ariel; Cousido-Siah, Alexandra; Espinosa, Yanis R.; Podjarny, Alberto; Carlevaro, C. Manuel and Howard, Eduardo, «Lipid exchange in crystal-confined fatty acid binding proteins: X-ray evidence and molecular dynamics explanation», Proteins: Structure, Function, and Bioinformatics, 91(11), 1525-1534. (2023)
  • Carlevaro, C. Manuel; Martins-Da-Silva, João Hermínio; Savino, Wilson and Caffarena, Ernesto Raúl, «Plausible binding Mode of the Active α4β1 antagonist, MK-0617, determined by Docking and Free Energy Calculations», Journal of Theoretical and Computational Chemistry, 12(02), 1250108. (2012)
  • Carlevaro, Manuel; Caffarena, Ernesto R. and Grigera, J. Raul, «Hydration properties of xylitol: computer simulation», International Journal of Biological Macromolecules, 23(2), 149–155. (1998)

Complex systems

This line groups problems in which collective behavior emerges from the interaction of many agents: chase–escape dynamics in confined media, and physics-based tissue simulators for multicellular systems, applied to liver regeneration, hepatocellular carcinoma recurrence and the response of tumor-derived organoids to CAR T-cell therapy.

Frequent collaborators: L. M. Luque, E. Lomba, R. G. Rossatto, J. R. Bordin.

  • Rossatto, R.G.; Alvarez, H. Ariel; Carlevaro, C.M. and Bordin, José Rafael, «Confinement-controlled chase–escape dynamics», Physica A: Statistical Mechanics and its Applications, 692, 131524. (2026)
  • Luque, Luciana Melina; Carlevaro, Carlos Manuel; Rodriguez-Lomba, Enrique and Lomba, Enrique, «In silico study of heterogeneous tumour-derived organoid response to CAR T-cell therapy», Scientific Reports, 14(1), 12307. (2024)
  • Luque, Luciana Melina; Carlevaro, Carlos Manuel; Llamoza Torres, Camilo Julio and Lomba, Enrique, «Physics-based tissue simulator to model multicellular systems: A study of liver regeneration and hepatocellular carcinoma recurrence», PLOS Computational Biology, 19(3), 1-28. (2023)

Other collaborations

I have also contributed to work outside these lines, in collaboration with other groups: modeling the dielectric and thermal properties of trabecular bone and microwave tomography with neural networks, a quaternionic representation of the genetic code, and the application of genetic algorithms to gamma spectra analysis.

Frequent collaborators: R. M. Irastorza, F. Vericat, J. E. Fajardo.

  • Fajardo, Jesús E; Galván, Julián; Vericat, Fernando; Carlevaro, Carlos M and Irastorza, Ramiro M, «Phaseless Microwave Imaging Of Dielectric Cylinders: An Artificial Neural Networks-Based Approach», Progress In Electromagnetics Research, 166, 95-105. (2019)
  • Fajardo, Jesús E.; Carlevaro, C. Manuel; Vericat, Fernando; Berjano, Enrique and Irastorza, Ramiro M., «Effect of the trabecular bone microstructure on measuring its thermal conductivity: A computer modeling-based study», Journal of Thermal Biology, 77, 131 - 136. (2018)
  • Carlevaro, C. Manuel; Irastorza, Ramiro M. and Vericat, Fernando, «Quaternionic representation of the genetic code», BioSystems, 141, 10–19. (2016)
  • Irastorza, Ramiro M.; Blangino, Eugenia; Carlevaro, Carlos M. and Vericat, Fernando, «Modeling of the dielectric properties of trabecular bone samples at microwave frequency», Medical & Biological Engineering & Computing, 52(5), 439–447. (2014)
  • Carlevaro, C. M.; Wilkinson, M. V. and Barrios, L. A., «A genetic algorithm approach to routine gamma spectra analysis», Journal of Instrumentation, 3(1), P01001. (2008)