my
​publications

  • materials inspired by energy applications 
  • active matter, biology inspired materials
  • the flexible ortho-terphenyl model
  • random networks
  • spin glasses
  • ​locally preferred structures in liquids
  • sound & heat at the nanoscale
  • machine learning
  • physics of water
  • colloids & gels
  • potential energy landscape & glass transition​

Last
Length scales in electrolytes
I. Skarmoutsos and SM
​​arXiv:2409.11179
​
Can silica nanoparticles improve lithium transport in polymer electrolytes?
J. M. Dalmas, A. van Roekeghem, N. Mingo, and SM
​J. Phys. Chem. C 128, 2737 (2024)
​
​Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes
Md S. Khan, A. Van Roekeghem, SM, F. Ivol, L. Bernard, L. Picard, and N. Mingo
Phys. Chem. Chem. Phys. 26, 4338 (2024)
​

Machine learning

From ionic surfactants to Nafion through convolutional neural networks
​​L. Dumortier and SM
J. Phys. Chem. B 124, 8918 (2020)​
Anharmonic thermodynamics of vacancies using a neural network potential
A. S. Bochkarev, A. van Roekeghem, SM, and N.Mingo
​Phys. Rev. Mat. 3, 093803 (2019)

Materials inspired by energy applications

Solvent and Salt Effect on Lithium Ion Solvation and Contact Ion Pair Formation in Organic Carbonates: A Quantum Chemical Perspective
V. Ponnuchamy, SM, and I. Skarmoutsos
J. Phys. Chem C 122, 25930 (2018)
​
Re-entrant phase transitions and dynamics of a nanoconfined ionic liquid
SM
Phys. Rev. X ​8, 031062 (2018)     PDF
​
Water sub-diffusion in membranes for fuel cells
Q. Berrod, S. Hanot, A. Guillermo, SM, and S. Lyonnard
Sci. Rep. 7, 8326 (2017)
The anion effect on Li+ ion coordination structure in ethylene carbonate solutions
B. Jiang, V. Ponnuchamy, Y. Shen, X. Yang, K. Yuan, V. Vetere, SM, I. Skarmoutsos, Y. Zhang, and J. Zheng
J. Phys. Chem. Lett. 7, 3554 (2016)
Sub-diffusion and population dynamics of water confined in soft environments
S. Hanot, S. Lyonnard, and SM
Nanoscale 8, 3314 (2016)
Li+ solvation in pure, binary and ternary mixtures of organic carbonate electrolytes
I. Skarmoutsos, V. Ponnuchamy, V. Vetere, and SM
J. Chem. Phys. C 119, 4502 (2015)
​
Water confined in self-assembled ionic surfactants nano-structures 
S. Hanot, S. Lyonnard, and SM
Soft Matter 11, 2469 (2015)
​
Morphology of supported polymer electrolyte ultra-thin films: a numerical study 
D. Damasceno Borges, A. A. Franco, K. Malek, G. Gebel, and SM
J. Phys. Chem. C 119, 1201 (2015)
Correction
J. Phys. Chem. C 119, 12095 (2015)
​
SSPC-16
Conference Proceedings
SSI Special Issue
Guest Editors
S. Lyonnard, SM, F. Lefebvre-Joud
Solid State Ionics 252, 1 (2013)  Preface:  PDF
​
Inhomogeneous transport in model hydrated polymer electrolyte supported ultrathin films
D. Damasceno Borges, A. A. Franco, K. Malek, G. Gebel, and SM
ACS Nano 7, 6767 (2013)
Effect of surface hydrophilicity on the formation of Nafion thin films inside PEMFC catalyst layers: a computational study
D. Damasceno Borges, K. Malek, SM, G. Gebel, and A. A. Franco
ECS Trans. 45, 101 (2013)
​
Computer simulations of model materials inspired by energy applications
SM
Habilitation à Diriger des Recherches (2015)
Université "Joseph Fourier"
​École Doctorale de Physique de Grenoble
pdf@HAL

Potential energy landscape &
​glass transition

Vibrational dynamics and thermodynamics, ideal glass transitions and folding transitions in liquids and biopolymers
C. A. Angell, L.-M. Wang, SM, Y. Yue, and J. R. D. Copley
in AIP Conference Proceedings 708, 473 (2003)     PDF
Third International Symposium on ``Slow Dynamics in Complex Systems'', November 3-8, 2003, Sendai, Japan, M. Tokuyama and I. Oppenheim Eds. (2004)
​
Liquid stability in a model for ortho-terphenyl
E. La Nave, SM, F. Sciortino, and P. Tartaglia
J. Chem. Phys. 120, 6128 (2004)
​
Disentangling density and temperature effects in the 
viscous slowing down of glassforming liquids
G. Tarjus, D. Kivelson, SM, and C. Alba Simionesco
J. Chem. Phys. 120, 6135 (2004)
Crossover (or Kovacs) effect in an aging molecular liquid
SM and F. Sciortino
Phys. Rev. Lett. 92, 045504 (2004)
​
Potential energy, relaxation, vibrational dynamics 
and the boson peak of hyperquenched glasses
C. A. Angell, Y. Yue, L.-M. Wang, J. R. D. Copley, S. Borick, and SM
J. Phys.: Condens. Matter 15, S1051 (2003)
​
Quenching-in of different high T complexities of glassformers for leisurely study at lower temperatures
C. A. Angell, Y. Yue, L.-M. Wang, J. R. D. Copley, S. Borick, and SM
Abstracts of Papers of the American Chemical Society 226, U282 (2003)   PDF

Numerical evaluation of the statistical properties
of a potential energy landscape
E. La Nave, F. Sciortino, P. Tartaglia, De Michele, and SM
J. Phys.: Condens. Matter 15, S1085 (2003)
​
Equilibrium and out-of-equilibrium thermodynamics
in supercooled liquids and glasses
SM, E. La Nave, P. Tartaglia, and F. Sciortino
J. Phys.: Condens. Matter 15, S351 (2003)
​
Aging and energy landscapes: application to liquids and glasses
SM, E. La Nave, F. Sciortino, and P. Tartaglia
Eur. Phys. J. B 30, 351 (2002)
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Potential energy landscape equation of state
E. La Nave, SM, and F. Sciortino
Phys. Rev. Lett. 88, 225701 (2002)
​
Dynamics and configurational entropy in the Lewis-Wahnstroem model for supercooled orthoterphenyl
SM, E. La Nave, H. E. Stanley, C. Donati, F. Sciortino, and P. Tartaglia
Phys. Rev. E 65, 041205 (2002)
  • ​The results of this paper are extensively used as a benchmark for the polyatomic Lennard-Jones program accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley
    ​​
Quenches and crunches: Does the system explore in ageing the same part of the configuration space explored in equilibrium?
SM, G. Ruocco, F. Sciortino, and P. Tartaglia
Philos. Mag. B 82, 695 (2002)

The flexible ortho-terphenyl model

Vibrational origin of the fast relaxation processes in molecular glass-formers
SM, G. Monaco, and G. Ruocco
Europhys. Lett. 60, 92 (2002)
​
Orientational and induced contributions to the depolarized Rayleigh spectra of liquid and supercooled ortho-terphenyl
SM, G. Ruocco, and M. Sampoli
J. Chem. Phys. 117, 3289 (2002)
​
Molecular dynamics simulation study of the high frequency sound waves in the fragile glass former ortho-terphenyl
SM, G. Monaco, G. Ruocco, M. Sampoli, and F. Sette
J. Chem. Phys. 116, 1077 (2002)
​
Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model. II. Collective dynamics
SM, G. Ruocco, and M. Sampoli
Phys. Rev. E 64, 021511 (2001)
​
Molecular dynamics simulation of the fragile glass former ortho-terphenyl: a flexible molecule model
SM, R. Di Leonardo, G. Ruocco, and M. Sampoli
Phys. Rev. E 62, 612 (2000)

Sound & heat at the nanoscale

Heterogeneous-elasticity theory of instantaneous normal modes in liquids
​SM, T. Bryk, G. Ruocco, and W. Schirmacher
​Sci. Rep. 13, 21442 (2023)​
​
Time correlation functions for quantum systems: validating Bayesian approaches for harmonic oscillators and beyond
​​V. Efremkin, J.-L. Barrat, SM, and M. Holzmann
​ J. Chem. Phys. 155, 134108 (2021)
​
Intermittent rearrangements accompanying thermal fluctuations distinguish glasses from crystals
​​H. Mizuno,  H. Tong, A. Ikeda, and SM
​J. Chem. Phys. 153, 154501 (2020)
​
Sound damping in glasses: interplay between anharmonicities and elastic heterogeneities
H. Mizuno, G. Ruocco, and SM
Phys. Rev. B 101, 174206 (2020)
​
Impact of elastic heterogeneity on the propagation of vibrations at finite temperatures in glasses
H. Mizuno and SM
​​Condens. Matter Phys. 22, 43604 (2019)
​
Relation of vibrational excitations and thermal conductivity to elastic heterogeneities in disordered solids
H. Mizuno, SM, and J.-L. Barrat
​Phys. Rev. B 94, 144303​ (2016)
​
Cutoff nonlinearities in the low-temperature vibrations of glasses and crystals
H. Mizuno, L. E. Silbert, M. Sperl, SM, and J.-L. Barrat
Phys. Rev. E 93, 043314 (2016)
​
Beating the amorphous limit in thermal conductivity by superlattices design
H. Mizuno, SM, and J.-L. Barrat
Sci. Rep. 5, 14116 (2015)
Acoustic excitations and elastic heterogeneities in disordered solids
H. Mizuno, SM, and J.-L. Barrat
Proc. Natl. Acad. Sci. USA 111, 11949 (2014)
Elastic heterogeneity, vibrational states, and thermal conductivity across an amorphisation transition
H. Mizuno, SM, and J.-L. Barrat
EPL 104, 56001 (2013)
​
Measuring spatial distribution of the local elastic modulus in glasses
H. Mizuno, SM, and J.-L. Barrat
Phys. Rev. E 87, 042306 (2013)
​
Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale 
G. Monaco and SM
Proc. Natl. Acad. Sci. USA 106, 16907 (2009) 

Physics of (bulk) water

The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective
I. Skarmoutsos, ​SM, and E. Guardia
J. Chem. Phys. 150, 124506 (2019)
​
Application of statistical physics to understand static and dynamic anomalies in liquid water
H. E. Stanley, S. V. Buldyrev, N. Giovanbattista, E. La Nave, SM,
A. Scala, F. Sciortino, F. W. Starr, and M. Yamada
Journal of Statistical Physics 110, 1039 (2003)
​
Water at Positive and Negative Pressures
H. E. Stanley, M. C. Barbosa, SM, P. A. Netz, F. Sciortino, F. W. Starr, and M. Yamada
in NATO Science Series 84, 59 (2003) 
Proc. NATO Advanced Research Workshop ``Liquids Under Negative Pressure'' February 23-25, 2002, A. Imre, Ed. (Kluwer, Dordrecht, 2002)                                          
arXiv:cond-mat/0206542
​
Statistical physics and liquid water at negative pressures
H. E. Stanley, M. C. Barbosa, SM, P. A. Netz, F. Sciortino, F. W. Starr, and M. Yamada
Physica A 315, 281 (2002)
​
Interplay between time-temperature-transformation and the liquid-liquid phase transition in water
M. Yamada, SM, H. E. Stanley, and F. Sciortino
Phys. Rev. Lett. 88, 195701 (2002)

Active matter, bio-inspired materials

Polymer translocation through nano-pores in vibrating thin membranes 
T. Menais, SM, and A. Buhot
Sci. Rep. 6, 38558 (2016)
​
Non-conservative forces and effective temperatures in active polymers 
D. Loi, SM, and L. F. Cugliandolo
Soft Matter 7, 10193 (2011)
​
Effective temperature of active complex matter 
D. Loi, SM, and L. F. Cugliandolo
Soft Matter 7, 3726 (2011)
​
Effective temperature of active matter 
D. Loi, SM, and L. F. Cugliandolo
Phys. Rev. E 77, 051111 (2008)

Other materials

Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study
I. Skarmoutsos, R. Mancera, SM, and J. Samios
​J. Mol. Liq. 365, 120085 (2022)​   PDF
​
Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions
I. Skarmoutsos, SM, and J. Samios
J. Chem. Phys 145, 154505 (2016)

Locally preferred structures in liquids

An operational scheme to determine the locally preferred structure of model liquids 
SM and G. Tarjus
Journal of Non-Crystalline Solids 352, 4847 (2006)
​
Locally preferred structure in simple atomic liquids 
SM and G. Tarjus
J. Chem. Phys 119, 8069 (2003)

Colloids & gels

Aging in a Laponite colloidal suspension: A Brownian dynamics simulation study 
SM, C. De Michele, and F. Sciortino
J. Chem. Phys 126, 014905 (2007)
​
Routes to colloidal gel formation
F. Sciortino, S. V. Buldyrev, C. De Michele, G. Foffi, N. Ghofraniha,
E. La Nave, A. Moreno, SM, I. Saika-Voivod, P. Tartaglia, and E. Zaccarelli
Computer Physics Communications 169, 166 (2005)
​
Ground-state clusters for short-range attractive
and long-range repulsive potentials
SM, F. Sciortino, P. Tartaglia, and E. Zaccarelli
Langmuir 20, 10756 (2004)
​
Equilibrium cluster phases and low-density arrested disordered states: the role of short-range attraction and long-range repulsion
F. Sciortino, SM, E. Zaccarelli, and P. Tartaglia
Phys. Rev. Lett 93, 055701 (2004)

Random networks

The worldwide air transportation network: Anomalous centrality, community structure, and cities' global roles 
R. Guimerà, SM, A. Turtschi, and L. A. N. Amaral
Proc. Natl. Acad. Sci. U. S. A. 102, 7794 (2005) ​
Truncation of power law behavior in "scale-free" network models due to information filtering
SM, M. Barthelemy, H. E. Stanley, and L. A. N. Amaral
Phys. Rev. Lett. 88, 138701 (2002)
​NB: this article has also been cited in

Spin glasses

Glassy Potts model: a disordered Potts model without a ferromagnetic phase
E. Marinari, SM, and G. Parisi
Phys. Rev. B 59, 8401 (1999)