218 citations · 2.5k across the 57 of their papers we have counts for
57 papers
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…
Data-driven path collective variables
Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne +3
Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimiz…
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions
Jeongmi Kim, Luc Belloni, Benjamin Rotenberg
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical sim…
On analytical theories for conductivity and self-diffusion in concentrated electrolytes
Olivier Bernard, Marie Jardat, Benjamin Rotenberg +1
Describing analytically the transport properties of electrolytes, such as their conductivity or the self-diffusion of the ions, has been a central challenge of chemical physics for…
Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes
Ivan Palaia, Adelchi J. Asta, Megh Dutta +3
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical te…
Ionic fluctuations in finite volumes: fractional noise and hyperuniformity
Thê Hoang Ngoc Minh, Benjamin Rotenberg, Sophie Marbach
Observing finite regions of a bigger system is a common experience, from microscopy to molecular simulations. In the latter especially, there is ongoing interest in predicting ther…