Unraveling internal friction in a coarse-grained protein model Carlos Monago, J. A. de la Torre, R. Delgado-Buscalioni, Pep Español, J. Chem. Phys. 162, 114115 (2025) https://doi.org/10.1063/5.0255498
Stochastic dissipative Euler’s equations for a free body, de la Torre, Jaime Arturo, Sánchez-Rodríguez, Jesús and Español, Pep. Journal of Non-Equilibrium Thermodynamics. https://doi.org/10.1515/jnet-2024-0029 (2024)
Internal dissipation in the Dzhanibekov effect, J.A. de la Torre; Pep Español, European Journal of Mechanics - A/Solids 105298 (2024)
The role of thermal fluctuations in the motion of a free body, Pep Español , Mark Thachuk , J A de la Torre, European Journal of Mechanics - A/Solids, Volume: 103, Pages: 105184-105184. (2024) 10.1016/j.euromechsol.2023.105184
Statistical mechanics of the GENERIC framework under external forcing, Pep Español, The Journal of chemical physics, Volume: 159, Issue: 2, Jul 10, 2023, 10.1063/5.0159283 37428060
Non-affine motion and selection of slip coefficient in constitutive modelling of polymeric solutions using a mixed derivative, D. Nieto Simavilla, P. Español, and M. Ellero, Journal of Rehology 67, 253 (2023); https://doi.org/10.1122/8.0000527
Non-local viscosity from the Green-Kubo formula D. Duque-Zumajo, J. A. de la Torre, and Pep Español J. Chem. Phys. 152, 174108 (2020) https://doi.org/10.10635/5.0006212
An Assignment Procedure from Particles to Mesh that Preserves Field Values, Daniel Duque, Pep Español International Journal of Computational Methods Vol. 17, No. 02, 1850130 (2020)
Microscopic Slip Boundary Conditions in Unsteady Fluid FlowsJ. A. de la Torre, D. Duque-Zumajo, D. Camargo, and Pep Español, Phys. Rev. Lett. 123, 264501, 2019 https://doi.org/10.1103/PhysRevLett.123.264501
Discrete hydrodynamics near solid planar walls, D. Duque-Zumajo, Diego Camargo, J. A. e la Torre, Farid Chejne, and Pep Español Phys. Rev. E 99, 052130 (2019) https://journals.aps.org/pre/abstract/10.1103/PhysRevE.99.052130
Discrete hydrodynamics near solid walls: Non-Markovian effects and the slip boundary condition. Duque-Zumajo, D.; de la Torre, J. A.; Camargo, Diego; Español P., Physical Review E 100 062133 (2018) https://doi.org/10.1103/PhysRevE.100.062133
Boundary conditions derived from a microscopic theory of hydrodynamics near solids. Camargo D. , de la Torre A., Duque-Zumajo D, Español P., Delgado-Buscalioni, R. Chejne, F., Journal of Chemical Physics, 150, 144104 (2019); https://doi.org/10.1063/1.5088354
Solution to the plateau problem in the Green-Kubo formula. P: Español, J.A. de la Torre, and D. Duque-Zumajo, Phys. Rev. E 99, 022126 (2019)
Shear-thickening of a non-colloidal suspension with a viscoelastic matrix. Vazquez-Quesada, A., P. Español, R. Tanner, and M. Ellero, Journal of Fluid Mechanics, Vol 880, pp. 1070-1094 (2019) https://doi.org/10.1017/jfm.2019.75
Everything you always wanted to know about SDPD ⋆ ( ⋆ but were afraid to ask).Ellero, M. and Español, P, Applied Mathematics and Mechanics (English Edition), 39(1), 103–124 (2018); https://doi.org/10.1007/s10483-018-2255-6
Nanoscale hydrodynamics near solids. Camargo D. , de la Torre A., Duque-Zumajo D, Español P., Delgado-Buscalioni, R. Chejne, F. Journal of Chemical Physics, 148, 064107 (2018); https://doi.org/10.1063/1.5010401
Apparent slip mechanism between two spheres based on solvent rheology: Theory and implication for the shear thinning of non-Brownian suspensions. Vázquez-Quesada, A., P. Español, and M. Ellero . Phys. Rev. Fluids 3 (12), 123302. (2018)
The entropy of a complex molecule, Gérôme Fauré, Pep Español, Rafael Delgado-Buscalioni,J. Chem. Phys 146, 224106 (2017); http://dx.doi.org/10.1063/1.4984965
Extending linear finite elements to quadratic precision on arbitrary meshes Daniel Duque, Pep Español, Jaime Arturo de la Torre, Applied Mathematics and Computation, 301, 201-213 (2017) http://dx.doi.org/10.1016/j.amc.2016.12.010
"Perspective: Dissipative Particle Dynamics" Pep Español and Patrick B. Warren J. Chem. Phys. 146, 224106 (2017) http://dx.doi.org/10.1063/1.4979514J
Energy-conserving coarse-graining of complex molecules, Pep Español, Mar Serrano, Ignacio Pagonabarraga, and Ignacio Zúñiga, Soft Matter, 12, 4821 (2016)
Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics, Pep Español and Aleksandar Donev, J. Chem. Phys. 143, 234104 (2015)
Finite element discretization of non-linear diffusion equations with thermal fluctuations. de la Torre, J A; Español, Pep; Donev, Aleksandar, The Journal of Chemical Physics Vol. 142, 094115 (2015)
Statistical mechanics of Hamiltonian adaptive resolution simulations. Español, P; Delgado-Buscalioni, R; Everaers, R; Potestio, R.; Kremer, K.; Donadio, D; The Journal of Chemical Physics Volumen: 142, 064115 (2015)
Gibbs-Jaynes Entropy Versus Relative Entropy, Marc Meléndez and Pep Español, Journal of Statistical Physics Vol. 155, 93-105 (2014)
Markovian equations of motion for non-Markovian coarse-graining and properties for Graphene blobs, D. Kauzlaric, J T Meier, P Español, A Greiner and Succi New Journal of Physics 15 125015 (2013) doi:10.1088/1367-2630/15/12/125015
H-AdResS: A Hamiltonian method for adaptive resolution simulations, Potestio, Raffaello; Fritsch, Sebastian; Espanol, Pep; et ál..245th National Meeting of the American-Chemical-Society (ACS), New Orleans, APR 07-11, 2013 Abstracts of papers of the American Chemical Society Volumen: 245 Abstract de reunión: 132-COMP
Monte Carlo adaptive resolution simulation of multicomponent molecular liquids, Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers, Kurt Kremer, Davide Donadio, Phys. Rev. Lett. 111, 060601 (2013) http://link.aps.org/doi/10.1103/PhysRevLett.111.060601
Functional Thermo-Dynamics: A generalization of dynamic density functional theory to non-isothermal situations, Jesús G. Anero, Pep Español, and Pedro Tarazona, Journal of Chemical Physics 139, 034106 (2013). http://dx.doi.org/10.1063/1.4811655
Comment on "Logarithmic Oscillators: Ideal Hamiltonian Thermostats", Melendez, M., Hoover, Wm. G., Espanol, P., Phys. Rev. Lett., 110, 028901 (2013)
Hamiltonian adaptive resolution simulation for molecular liquids, Raffaello Potestio, Sebastian Fritsch, Pep Español, Rafael Delgado-Buscalioni, Kurt Kremer, Ralf Everaers, Davide Donadio, Phys. Rev. Lett. 110, 108301 (2013) http://link.aps.org/doi/10.1103/PhysRevLett.110.108301
Faxén’s theorem for nonsteady motion of a sphere through a compressible linear viscoelastic fluid in arbitrary flow, Adolfo Vázquez-Quesada, Marco Ellero, Pep Español, Phys. Rev. E 87, 032301 (2013)
Markovian dissipative coarse-grained molecular dynamics for a simple 2D graphene model, Kauzlarić, David; Espanol, Pep; Greiner, Andreas; Succi, Sauro, The Journal of Chemical Physics 137, 234103 (2012)
A SPH-based particle model for computational microrheology, Adolfo Vazquez-Quesada, Marco Ellero, Pep Espanol, Microfluid Nanofluid (2012) 13:249–260 DOI 10.1007/s10404-012-0954-2
Coarse-graining Brownian motion: From particles to a discrete diffusion equation J.Arturo de la Torre and Pep Español, J. Chem. Phys.135, 114103 (2011)
Three Routes to the Friction Matrix and Their Application to the Coarse-Graining of Atomic Lattices, David Kauzlarić, Pep Español, Andreas Greiner, Sauro Succi, Macromolecular Theory and Simulations 20, 526-540 (2011).
Bottom-up coarse-graining of a simple graphene model: The blob picture, David Kauzlarić, Julia T. Meier, Pep Español, Sauro Succi, Andreas Greiner, and Jan G. Korvink, J. Chem. Phys. 134, 064106 (2011)
Coarse-graining stiff bonds, P. Español, J.A. de la Torre, M. Ferrario and G. Ciccotti, Eur. Phys. J. Special Topics 200, 107-129 (2011)
Obtaining fully dynamic coarse-grained models from MD, Pep Español e Ignacio Zúñiga, Phys. Chem. Chem.Phys. 13,10538-10545 (2011)
General Discussion, Monticelli, Smit, Tieleman, Berendsen, Milano, Muller, Sengupta, Voth, Holm, Español, Faller, Deserno, Baoukina, Louhivuori, Schor, Ensing, Baaden, Verde, Marti, Vattulainen, Kremer, De Pablo, Frenkel, Allen, Wilson, Yamamoto, Theodorou, Ollila, van der Sman, Hess, Vacha, Thogersen, Bereau, Goga, Periole, Faraday Discussions 144, 445-466 (2010)
General Discussion, Padding, Lowen, Bolhuis, Dijkstra, van der Sman, Frenkel, van der Vegt, Smit, Allen, Wysocki, Boek, Pagonabarraga, Jackson, Wilson, Holm, Louis, Voth, Español, Milano, Zannoni, Kremer, Marrink, Hess, Berendsen, Faraday Discussions 144, 323-345 (2010)
General Discussion, Pablo D, Kremer, Español, Allen, Ensing, Muller-Plathe, Bolhuis, van der Vegt, Muller M, Milano, Carbone, Lyubartsev, Voth, Wilson, van der Sman, Holm, Theodorou, Marrink, Frenkel, Graham, Boek, Deserno, Jackson, Lowen, Faraday Discussions 144, 93-110 (2010)
Mori-Zwanzig formalism as a practical computational tool, Carmen Hijón, Pep Español, Eric vanden-Eijnden, Rafael Delgado-Buscalioni, Faraday Discussions 144 301-322 (2010)
Einstein-Helfand form for transport coefficients from coarse-grained descriptions, Pep Español, Phys. Rev. E 80, 061113 (2009)
Hybrid description of complex molecules, Pep Español, Europhysics Lett. 88, 40008 (2009)
Derivation of dynamical density functional theory using the projection operator technique, Pep Español and Hartmut Löwen, J. Chem. Phys. 131, 244101 (2009); http://dx.doi.org/10.1063/1.3266943
Microscopic derivation of discrete hydrodynamics, Pep Español, Jesús G. Anero, Ignacio Zúñiga, J. Chem. Phys 131, 244117 (2009)
On the definition of discrete hydrodynamic variables , Pep Español and Ignacio Zúñiga, J. Chem. Phys. 131, 164106 (2009)
Voronoi Fluid Particles & Tessellation Fluid Dynamics , P. Español and M. Serrano, in "Tessellations in the Sciences Virtues, Techniques and Applications of Geometric Tilings", Ed: Rien van de Weijgaert, Gert Vegter, Jelle Ritzerveld & Vincent Icke, Kluwer/Springer (2009)
Consistent scaling of thermal fluctuations in smoothed dissipative particle dynamics, Adolfo Vázquez-Quesada, Marco Ellero, and Pep Español, Journal Chemical Physics 130, 034901 (2009)
Smoothed particle hydrodynamic model for viscoelastic fluids with thermal fluctuations, Adolfo Vázquez-Quesada, Marco Ellero, and Pep Español, Physical Review E 79, 056707 (2009)
Response to "Comment on 'Markovian approximation in a coarse-grained description of atomic systems', [J. Chem. Phys. 128, 147101 (2008)], C. Hijón, M. Serrano, and P. Español, Journal Chemical Physics 128, 147102 (2008)
Incompressible Smoothed Particle Hydrodynamics , M. Ellero, M. Serrano and P. Español, Journal of Computational Physics 226, 1731 (2007)
Dynamic Boltzmann free-energy functional theory , J.G. Anero and P. Español, Europhys. Lett. 78, 50005 (2007)
Markovian approximation in a coarse-grained description of a atomic systems , C. Hijon, M. Serrano, and P. Español, Journal Chemical Physics 125, 204101 (2006)
A stochastic Trotter integration scheme for Dissipative Particle Dynamics, M. Serrano, G. De Fabritiis, P. Español, and P.V. Coveney, Mathematics and Computers in Simulation 72, 190 (2006)
Efficient numerical integrators for stochastic models, G. De Fabritiis, M. Serrano, P. Español, and P.V. Coveney, Physica A 361, 429 (2005)
Voronoi fluid particle model for Euler equations, M. Serrano, P. Español, and I. Zúñiga, J. Stat. Phys. 121, 133 (2005).
Non-isothermal diffusion in a binary mixture with smoothed particle hydrodynamics, Cedric Thieulot, and Pep Español, Computer Physics Communications 169, 172 (2005).
SHP model for phase separating fluid mixtures: II. Diffusion in a binary mixture, Cedric Thieulot, L.P.B.M. Janssen, and Pep Español, Phys. Rev. E 72, 016714 (2005)
SPH model for phase separating fluid mixtures. I General equations, Cedric Thieulot, L.P.B.M. Janssen, and Pep Español, Phys. Rev. E 72, 016713 (2005)
Mechanisms for dynamic crack branching in brittle elastic solids: Strain field kinematics and reflected surface waves. T. Martín, P. Español, and M.A. Rubio, Phys. Rev. E 71, 036202 (2005).
Microscopic derivation of hydrodynamic equations for phase separating fluid mixtures , Pep Español and Cedric Thieulot, J. Chem. Phys. 118, 9109 (2003).
Thermodynamically consistent fluid particle model for viscoelastic flows, Marco Ellero, Pep Español and Eirik G. Flekkoy, Phys. Rev. E 68, 041504 (2003).
Smoothed dissipative particle dynamics, Pep Español and Mariano Revenga, Phys. Rev. E 67 , 026705 (2003).
Mesoscopic dynamics of Voronoi fluid particles, Mar Serrano, Gianni de Fabritiis, Pep Español, Eirik Flekkoy and Peter V. Coveney, J. Phys. A: Math. Gen., 35 1605-1625 (2002).
Coarse-graining from coarse-grained descriptions, P. Español and F. Vazquez, Phil. Trans. R. Soc. London Series A: A 360, 383 (2002).
Thermohydrodynamics for a van der Waals fluid, Pep Español J. Chem. Phys. 115 , 5392 (2001).
Large scale and mesoscopic Hydrodynamics for Dissipative Particle Dynamics, M. Ripoll, M.H. Ernst, and P. Español J. Chem. Phys.115 , 7271 (2001).
Thermodynamically consistent mesoscopic fluid particle model, Mar Serrano and Pep Español Phys. Rev. E 64 , 046115 (2001).
Dynamic fracture in a discrete model of a brittle elastic solid particle dynamics, T. Martín, Pep Español, M.A. Rubio, and I. Zúñiga, Phys. Rev. E 61 , 6120 (2000).
Experimental and theoretical results of stress relaxations in a model of earthquake dynamics, J. Galeano, P. Español, and M.A. Rubio, Europhys. Lett., 49 (4), 410 (2000).
Heat conduction modeling with energy conservation dissipative particle dynamics, Marisol Ripoll and Pep Español, Int. Journal of Heat and Technology 18 , 57 (2000).
Thermodynamically admissible form for discrete hydrodynamics, Pep Español, Mar Serrano and Hans Christian Öttinger, Phys. Rev. Lett. 83 , 4542 (1999).
Dynamical regimes in the dissipative particle dynamics model, Pep Español and Mar Serrano, Phys. Rev. E, 59 , 6340 (1999).
Collective effects in Dissipative Particle Dynamics, Mar Serrano, Pep Español, and Ignacio Zúñiga, Computer Physics Communications, 121-122 , 306 (1999).
Boundary Conditions in Dissipative Particle Dynamics, M. Revenga, I. Zúñiga, P. Español, Computer Physics Communications, 121-122 , 309 (1999).
Boundary Models in DPD, M. Revenga, I. Zúñiga, P. Español, I. Pagonabarraga, International Journal of Modern Physics C, 9 , 1319 (1998) .
Dissipative particle dynamics with energy conservation: heat conduction, M. Ripoll, P. Español, and M.H. Ernst, International Journal of Modern Physics C, 9 , 1329 (1998).
A fluid particle model, P. Español, Phys. Rev. E,57, 2930 (1998).
Stochastic differential equations for non-linear hydrodynamics, P. Español, Physica A 248, 77 (1998).
Dissipative particle dynamics with energy conservation, P. Español, Europhysics Letters 40, 631 (1997).
Fluid particle dynamics: a synthesis of dissipative particle dynamics and smoothed particle dynamics, P. Español, Europhysics Letters, 39, 605 (1997).
Dissipative particle dynamics for interacting multicomponent systems, P.V. Coveney and P. Español, J. Phys. A: Mathematical and General, 30, 779 (1997).
Coarse-graining of a fluid and its relation to dissipative particle dynamics and smoothed particle dynamics. P. Español, M. Serrano, and I. Zúñiga, International Journal of Modern Physics C (Physics and Computers) 8, 899 (1997).
Effect of Boundary Conditions in Mode I Fracture in Brittle Materials, P. Español, I. Zúñiga, and M.A. Rubio, Physica D 96, 375 (1996).
Dissipative particle dynamics for a harmonic chain: A first-principles derivation P. Español, Physical Review E 53, 1572 (1996).
Shear banding flow in the Johnson-Segalman fluid, P. Español, X.-F. Yuan, and R.C. Ball, Journal of Non-Newtonian Fluid Mechanics, 65, 93 (1996).
Criticism of Feynman's analysis of the ratchet as an engine,Juan M. R. Parrondo and Pep Español, Journal of American Physics, 64, 1125 (1996)
Hydrodynamics from dissipative particle dynamics, P. Español, Physical Review E 52, 1734 (1995).
Statistical mechanics of Dissipative Particle Dynamics, P. Español and P. Warren, Europhysics Letters 30, 191 (1995).
The scaling of the time-dependent self-diffusion coefficient and the propagation of hydrodynamic interactions, P. Español, M.A. Rubio, and I. Zúñiga, Physical Review E 51, 803 (1995).
The scaling of the time-dependent self-diffusion coefficient, P. Español, and I. Zúñiga, International Journal of Modern Physics B 9, 469 (1995).
On the propagation of hydrodynamic interactions, P. Español, Physica A 214, 185 (1995).
Isotropic MD simulations of dynamic brittle fracture, P. Español, M.A. Rubio, andI. Zúñiga, Mat. Res. Soc. Symp. Proc. Vol. 409, 101 (1995) .
Microhydrodynamics with dissipative particle dynamics, P. Español and I. Zúñiga, Mat. Res. Soc. Symp. Proc. Vol. 407 81 (1995).
Propagative slipping modes in a spring-block model, P. Español, Physical Review E, 50, 227 (1994).
Scaling of the time-dependent diffusion coefficient by molecular dynamics simulation, P. Español and I. Zúñiga, Physical Review Letters, 71, 3665 (1993).
On the Interpretation of Random Forces Derived with Projection Operators, P. Español and H.C. Öttinger, Zeitschrift fuer Physik B 90, 377 (1993).
Force Autocorrelation Function in Brownian Motion Theory, J. Español and I. Zúñiga, Journal of Chemical Physics, 98, 574 (1993).
Mixing and Equilibrium Probability Densities in Classical Statistical Mechanics, J. Español and F.J. de la Rubia A 187, 589 (1992).
Initial Nonequilibrium Ensembles: Application to the Ideal Gas, J. Español, F.J. de la Rubia, and J.M. Rubí, Physica A 171, 120 (1991).
Initial Ensembles through the Maximization of Entropy, J. Español, Physics Letters A 146, 21 (1990).
On Nonequilibrium Fluctuations of Thermodynamic Parameters, J. Español and J.M. Rubí, Physica A 161, 89 (1989).
Book Chapters
Dissipative Particle Dynamics, P. P. Español, in Handbook of Materials Modeling, 2503-2512 (Springer 2005)
Dissipative Particle Dynamics and other fluid particle models, P. Español, in Trends in Nanoscale Mechanics: Analysis of Nanostructured Materials and Multi-Scale Modeling, V. M. Harik and L.Sh. Luo editors (Kluwer 2004).
Statistical Mechanics of Coarse-Graining, P. Español, in Lecture notes of SoftSimu2002 - Novel Methods in Soft Matter Simulations , Lecture Notes in Physics, Mikko Karttunen, Ilpo Vattulainen, Ari Lukkarinen editors (Springer-Verlag, 2003).
Heat conduction modeling with dissipative particle dynamics, Marisol Ripoll and Pep Español, Proceedings of the Eurotherm Seminar 57 on Microscale Heat Transfer, 57 , 149 (1998).