63 citations · 139 across the 8 of their papers we have counts for
8 papers
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Overcoming sampling limitations using machine-learned interatomic potentials: the case of water-in-salt electrolytes
Luca Brugnoli, Mathieu Salanne, A. Marco Saitta +2
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio elect…
Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations
Kateryna Goloviznina, Johann Fleischhaker, Tobias Binninger +6
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, therm…
Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces
Alessandra Serva, Laura Scalfi, Benjamin Rotenberg +1
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-base…
Size-dependence of hydrophobic hydration at electrified gold/water interfaces
Alessandra Serva, Mathieu Salanne, Martina Havenith +1
Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. CO and N reduction, where small hydrophobic molecu…
Structural and dynamic properties of soda-lime-silica in the liquid phase
Alessandra Serva, Allan Guerault, Yoshiki Ishii +3
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an as…
A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet +1
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of…