Marco Bertani
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View article: Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions
Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions Open
Machine learning interatomic potentials (MLIPs) offer a promising alternative to traditional force fields and ab initio methods for simulating complex materials such as oxide glasses. In this work, we present the first evaluation of the pr…
View article: Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses
Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses Open
In this work, we have applied the Kernel Ridge Regression (KRR) method using a Least Square Support Vector Regression (LSSVR) approach for the prediction of the NMR isotropic magnetic shielding (σ iso ) of active nuclei ( 17 O, 23 Na, 25 M…
View article: Study of the decay and production properties of $D_{s1}(2536)$ and $D_{s2}^*(2573)$
Study of the decay and production properties of $D_{s1}(2536)$ and $D_{s2}^*(2573)$ Open
The $e^+e^-\rightarrow D_s^+D_{s1}(2536)^-$ and $e^+e^-\rightarrow D_s^+D^*_{s2}(2573)^-$ processes are studied using data samples collected with the BESIII detector at center-of-mass energies from 4.530 to 4.946~GeV. The absolute branchin…
View article: Iron-Induced Structural Rearrangements and Their Impact on Sulfur Solubility in Borosilicate-Based Nuclear Waste Glasses
Iron-Induced Structural Rearrangements and Their Impact on Sulfur Solubility in Borosilicate-Based Nuclear Waste Glasses Open
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View article: Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses Open
An accurate and transferable machine learning (ML) potential for the simulation of binary sodium silicate glasses over a wide range of compositions (from 0 to 50% Na2O) was developed. The potential energy surface is approximated by the sum…
View article: Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics
Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics Open
Classical molecular dynamics simulations have been used to investigate the structural role of Mg and its effect when it is incorporated in sodium aluminoborosilicate glasses. The simulations have been performed using three interatomic pote…
View article: Erratum for a new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses
Erratum for a new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses Open
The manuscript contains a mistake in Equation (6) and an erroneous value of the Bij term of B-O interaction in Table 2. An additional sentence is needed in paragraph 2.2. These errata acknowledge and correct the mistakes and add the needed…
View article: A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses
A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses Open
A new self‐consistent empirical potential model based on the BMP potential [Bertani et al., Phys. Rev. Mat. 5 (2021) 045602] has been developed for the simulation of multicomponent borate and borosilicate glasses. We exploited the Bayesian…
View article: Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments
Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments Open
A series of multicomponent glasses containing up to five oxides are studied using classical molecular dynamics simulations and neutron scattering experiments. The focus is on the role of magnesium in determining the structural properties o…
View article: Impact of magnesium on the structure of aluminoborosilicate glasses: A solid‐state NMR and Raman spectroscopy study
Impact of magnesium on the structure of aluminoborosilicate glasses: A solid‐state NMR and Raman spectroscopy study Open
Seven magnesium‐containing aluminoborosilicate glasses, with three to five oxides, have been studied through comprehensive multinuclear solid‐state NMR ( 11 B, 27 Al, 29 Si, 23 Na, 17 O, and 25 Mg) and Raman spectroscopy. The progressive a…
View article: Improved empirical force field for multicomponent oxide glasses and crystals
Improved empirical force field for multicomponent oxide glasses and crystals Open
In this paper, the self-consistent PMMCS force fields (FFs) [Pedone et al., J. Phys. Chem. B 110, 11780 (2006)10.1021/jp0611018] widely used for the simulation of a large variety of silicates, aluminosilicate and phosphate crystals, and mu…
View article: Combined Experimental and Computational Approach toward the Structural Design of Borosilicate-Based Bioactive Glasses
Combined Experimental and Computational Approach toward the Structural Design of Borosilicate-Based Bioactive Glasses Open
Transitioning beyond a trial-and-error based approach for the compositional design of next-generation borosilicate-based bioactive glasses requires a fundamental understanding of the underlying compositional and structural drivers controll…