25 citations · 26 across the 5 of their papers we have counts for
5 papers
A hidden bulk polymorph governs charge transport dimensionality in an organic semiconductor
Caterina Zuffa, Marco Bardini, Fabian Gasser +11
Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing,…
Density Fluctuations, Solvation Thermodynamics and Coexistence Curves in Grand Canonical Molecular Dynamics Simulations
Mauricio Sevilla, Luis A. Baptista, Kurt Kremer +1
Fluid transport across nanometric channels induced by electric, pressure and concentration gradients is ubiquitous in biological systems and fosters various applications. In this c…
Finite-size excess-entropy scaling for simple liquids
Mauricio Sevilla, Atreyee Banerjee, Robinson Cortes-Huerto
We introduce and validate a finite-size two-body excess entropy integral equation. By using analytical arguments and computer simulations of prototypical simple liquids, we show th…
Connecting density fluctuations and Kirkwood-Buff integrals for finite-size systems
Mauricio Sevilla, Robinson Cortes-Huerto
Kirkwood-Buff integrals (KBI) connect the microscopic structure and thermodynamic properties of liquid solutions. KBI are defined in the grand canonical ensemble and evaluated assu…
Finite-size scaling and thermodynamics of model supercooled liquids: Long-range concentration fluctuations and the role of attractive interactions
Atreyee Banerjee, Mauricio Sevilla, Joseph F. Rudzinski +1
We compute partial structure factors, Kirkwood-Buff integrals (KBIs) and chemical potentials of model supercooled liquids with and without attractive interactions. We aim at invest…