my publications
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2019
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Calculation of vacancy thermodynamics in aluminium using a deep neural network potential
A. S. Bochkarev, A. van Roekeghem, SM, and and N. Mingo
submitted abstract
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural network potential for aluminum that overcomes the limitations inherent to DFT, and we use it to obtain accurate anharmonic vacancy formation free energies as a function of temperature. While confirming the important role of anharmonicity at high temperatures, the calculation unveils a markedly nonlinear behavior of the vacancy formation entropy and shows that the vacancy formation free energy only violates Arrhenius law at temperatures above 600 K, in contrast with previous DFT calculations. |
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) abstract
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic crystal phases of water. Our results reveal significant differences in the local orientational structure and rotational dynamics of water molecules for the two polymorphs. The probability distributions of trigonal and tetrahedral order parameters exhibit a multi-modal structure, implying the existence of significant local orientational heterogeneities, particularly in the face-centered-cubic phase. The calculated hydrogen bond statistics and dynamics provide further indications of the existence of a strongly heterogeneous and rapidly interconverting local orientational structural network in both polymorphs. We have observed a hindered molecular rotation, much more pronounced in the body-centered-cubic phase, which is reflected by the decay of the fourth-order Legendre reorientational correlation functions and angular Van Hove functions. Molecular rotation, however, is additionally hindered in the high-pressure liquid compared to the plastic crystal phase. The results obtained also reveal significant differences in the dielectric properties of the polymorphs due to the different dipolar orientational correlation characterizing each phase. |
materials inspired by energy applicationsSolvent 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)
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)
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sound & heat at the nanoscaleRelation 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)
locally preferred structures in liquidsAn operational scheme to determine the locally preferred structure of model liquids
SM and G. Tarjus Journal of Non-Crystalline Solids 352, 4847 (2006) colloids & gelsAging 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
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) spin glassesGlassy Potts model: a disordered Potts model without a ferromagnetic phase E. Marinari, SM, and G. Parisi Phys. Rev. B 59, 8401 (1999)
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