NEW Hamiltonian Adaptive Resolution: H-AdResS

  • Raffaello Potestio, Sebastian Fritsch, Pep Español, Rafael Delgado-Buscalioni, Kurt Kremer, Ralf Everaers, and Davide Donadio Hamiltonian Adaptive Resolution Simulation for Molecular Liquids, Physical Review Letters 110, 108301 (2013)

    • NEW Open Molecular Dynamics

  • Rafael Delgado-Buscalioni, Tools for Multiscale Simulation of Liquids Using Open Molecular Dynamics in Numerical Analysis of Multiscale Computations, Lecture Notes in Computational Science and Engineering Volume 82, 2012, pp 145-166

    • Hydrodynamics of small particles

    Eulerian-Lagrangian, Immersed boundary methods

  • FLUAM GPU code available at https://code.google.com/p/fluam
  • NEW Florencio Balboa Usabiaga, Ignacio Pagonabarraga, Rafael Delgado-Buscalioni, Inertial coupling for point particle fluctuating hydrodynamics , Journal of Computational Physics 235, 701 (2013)
  • NEW F. Balboa Usabiaga, R. Delgado-Buscalioni, B. E. Griffith, A. Donev Inertial Coupling Method for particles in an incompressible fluctuating fluid , submitted - (2013)

    • Fluctuating hydrodynamics

  • Staggered Schemes for Fluctuating Hydrodynamics, F. Balboa, J. Bell, R. Delgado-Buscalioni, A. Donev, T. Fai, B. Griffith, C. S. Peskin (2011)
  • R. Delgado-Buscalioni, A. Dejoan, Non-reflecting boundaries for ultrasound in fluctuating hydrodynamics of open systems, Phys. Rev. E 78, 046708 (2008)
  • G. De Fabritiis, M. Serrano, R. Delgado-Buscalioni and P. V. Coveney , Fluctuating hydrodynamic modeling of fluids at the nanoscale, Phys. Rev. E, 75, 026307 (2007)

    • Coarse-graining

    Coarse-graining with proper dynamics

  • Carmen Hijón, Pep Español, Eric Vanden-Eijnden and Rafael Delgado-Buscalioni, Mori-Zwanzig formalism as a practical computational tool, Faraday Discuss., 2010.

    • Capillary wave dynamics

  • E. Chacon, E. M. Fernandez, D. Duque, R. Delgado-Buscalioni and P. Tarazona Comparative study of the surface layer density of liquid surfaces Phys. Rev. B 80 195403 (2009)
  • R. Delgado-Buscalioni, E. Chacon and P. Tarazona Capillary waves dynamics at the nanoscale, J. Phys.: Condens. Matter 20 494229 (2008)
  • R. Delgado-Buscalioni, E. Chacon and P. Tarazona Hydrodynamics of nanoscopic capillary waves, Phys. Rev. Lett. 101,106102 (2008)

    • Polymer dynamics

  • R. Delgado-Buscalioni, Cyclic dynamics of a tethered polymer under shear flow, Phys. Rev. Lett. 96, 088303 (2006)
  • R. Delgado-Buscalioni, Dynamics of a single polymer under shear flow, AIP Conf. Proceedings, 913,114 (2007)
  • S. Barsky, R. Delgado-Buscalioni and P.V. Coveney, Comparison of molecular dynamics to hybrid molecular dynamics-computational fluid dynamics for a single tethered polymer in solution, J. Chem. Phys. 121 2403 (2004)
  • R. Delgado-Buscalioni and P. V. Coveney Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations, Physica A , 362 (1), 30-35 (2006)

    • Multiscale modelling

    Adaptive Resolution Scheme [ADRESS]

    NEW Hamiltonian Adaptive Resolution: H-AdResS

  • Raffaello Potestio, Sebastian Fritsch, Pep Español, Rafael Delgado-Buscalioni, Kurt Kremer, Ralf Everaers, and Davide Donadio Hamiltonian Adaptive Resolution Simulation for Molecular Liquids, Physical Review Letters 110, 108301 (2013)
  • R. Delgado-Buscalioni, K. Kremer and M. Praprotnik, Coupling atomistic and continuum hydrodynamics through a mesoscopic model: Application to liquid water, J. Chem. Phys. 131, 244107 (2009)
  • R. Delgado-Buscalioni, K. Kremer and M. Praprotnik, Concurrent triple-scale simulations of molecular liquids, J. Chem. Phys. 128, 114110 (2008)

    • Hybrid particle-continuum method

  • G. De Fabritiis, R. Delgado-Buscalioni and P. Coveney, Modelling the mesoscale with molecular specifity, Phys. Rev. Lett.97, 134501 (2006)
  • R .Delgado-Buscalioni and G. De Fabritiis, Embedding molecular dynamics within fluctuating hydrodynamics in multiscale simulations of liquids, Phys. Rev. E 76, 036709 (2007)
  • R. Delgado-Buscalioni, P.V. Coveney and G. De Fabritiis, Towards multiscale modelling of complex liquids using hybrid particle-continuum schemes, Proceedings of the Institution of Mechanical Engineers, Part C, Journal of Mechanical Engineering Science, in press, (2007)
  • R. Delgado-Buscalioni and P. V. Coveney Continuum-particle hybrid coupling for mass, momentum and energy transfers in unsteady fluid flow, Phys. Rev. E,  67, 046704 (2003)
  • Rafael Delgado-Buscalioni, Peter V. Coveney, Graham D. Riley and Rupert Ford, Hybrid molecular-continuum fluid models: implementation within a general coupling framework, Phil. Trans. Roy. Soc. London A, 363 (1833), 1975-1985 (2005)
  • R. Delgado-Buscalioni, E. G. Flekkoy and P. V. Coveney , Fluctuations and continuity in particle-continuum hybrid simulations of unsteady flows based on flux-exchange, Europhysics Letters, 69, 959 (2005)
  • R. Delgado-Buscalioni and P. V. Coveney, Hybrid particle-continuum fluid dynamics, Phil. Trans. R. Soc. London 362, 1369 (2004)

    • OpenMD: Molecular Dynamics of open systems

  • Subtopics: particle insertion, flux boundary conditions, grand canonical ensemble, chemical potential evaluation, adaptive resolution
  • Rafael Delgado-Buscalioni, NEW Tools for Multiscale Simulation of Liquids Using Open Molecular Dynamics in Numerical Analysis of Multiscale Computations, Lecture Notes in Computational Science and Engineering Volume 82, 2012, pp 145-166
  • E. G. Flekkoy, R. Delgado-Buscalioni and P.V. Coveney , Flux boundary conditions in particle simulations, Phys. Rev. E, 72, 026703 (2005)
  • G. De Fabritiis, R. Delgado-Buscalioni and P.V. Coveney , Energy controlled insertion of polar molecules in dense fluids, J. Chem. Phys.121, 12139 (2004)
  • R. Delgado-Buscalioni and P. V. Coveney, USHER: an algorithm for particle insertion in dense liquids, J. Chem. Phys, 119, 978 (2003)
  • R. Delgado-Buscalioni, G. De Fabritiis and P. V. Coveney , Determination of the chemical potential using energy-biased sampling, J. Chem. Phys., 123, 054105 (2005)

    • Fluid dynamics: natural convection within tilted enclosures

  • R. Delgado-Buscalioni Effects of thermal boundary conditions and cavity tilt on hydrothermal waves: Suppression of oscillations, Phys. Rev. E 66, 016301 (2002)
  • R. Delgado-Buscalioni , Convection patterns in end-heated inclined enclosures, Phys. Rev. E, 64, 016303 (2001)
  • R. Delgado-Buscalioni and E. Crespo del Arco , Flow transitions of a low Prandtl number fluid in an inclined box, Eur. J. Mech B/Fluids, 20, 657 (2001)
  • R. Delgado-Buscalioni and E. Crespo del Arco, Flow and heat transfer regimes in inclined differentially heated cavities, Int. J. Heat and Mass Trans.  44 (10), 1947-1962 (2001)
  • R. Delgado-Buscalioni and E. Crespo del Arco , Stability of thermally driven shear flows in long inclined cavities with end-to-end temperature difference ,  Int. J. Heat and Mass Trans., 42, 2811-2822 (1999)
  • R. Delgado-Buscalioni, E. Crespo del Arco, P. Bontoux, Convection and instabilities in differentially heated inclined shallow rectangular boxes ,  C. R. Acad. Sci, Paris, t. 326, Serie II b, 711-718 (1998)
  • R. Delgado-Buscalioni, E. Crespo del Arco, P. Bontoux and J. Ouazzani, Mean and secondary flow contribution to the heat transfer in an inclined slender box with axial heating , Advances in Computational Heat Transfer, G. Vahl Davis and E. Leonardi, Eds., Begell House Inc., New York, 1998. (ISBN: 1-56700-115-7) (1998)
  • R. Delgado-Buscalioni, E.Crespo del Arco, J. Ouazzani and P. Bontoux, Unicellular and multicellular flows in inclined cavities driven by end-to-end temperature differences , 2nd Eur. Sym. on Fuids in Space, Naples (Jean Gilder Publications) (April 1996)
  • R. Delgado-Buscalioni and E. Crespo del Arco , Dynamical coupling between shear rolls and a longitudinal thermal wave in a 3D inclined cavity , ICTAM2000, Technical Report No. 950, Department of Theoretical and Appleid Mechanics, University of Illinois at Urbana-Champaign, ISSN 0073-5264 (2000)

    • Multidisciplinar research

    Science and Art: MIT book
  • A. D. Buscalioni, A. de la Iglesia, R. Delgado-Buscalioni and A. Dejoan ,  Modularity a bridge between art and science , Modularity: Understanding the development and evolution of complex natural systems Werner Callebaut, Diego Rasskin-Gutman Eds. MIT Press, 2005. (ISBN 0262033267) (2005)

    • Biochemistry
  • A. Torrecilla, F. P. Marques, R. Delgado-Buscalioni J. M. A. Oliveira, N. A. Teixeira, E. A. Atencia, M. A. Günter Sillero and A. Sillero , Metabolic fate of AMP, IMP, GMP and XMP in the cytosol of rat brain: an experimental and theoretical analysis, Journal of Neurochemistry,  76, 1-17 (2001)

    • Biology
  • O. Cambra, R. Delgado-Buscalioni, A. D. Buscalioni, Early stages of Gallus gallus decomposition: age and environment influence (in press)