43 citations · 107 across the 12 of their papers we have counts for
14 papers
A kinetic model of electron transfer at the electrode-electrolyte interface: Statistical mechanics and electrochemical aspects
Diego Veloza-Diaz, Robinson Cortes-Huerto, Pietro Ballone +1
A new simulation approach ({\it J. Chem. Phys.} {\bf 163}, 164113), based on the seamless combination of the electron transfer at the electrode/electrolyte interface with the charg…
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,…
Hidden long-range correlations in the ion distribution at the graphite / [bmim][NTf] electrified interface
Diego Veloza-Diaz, Robinson Cortes-Huerto, Pietro Ballone +1
A capacitor consisting of the [bmim][NTf] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unp…
A kinetic model to simulate charge flow through an electrochemical half cell
Diego Veloza-Diaz, Friederike Schmid, Robinson Cortes-Huerto +2
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this proces…
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…
Smart polymer solution and thermal conductivity: How important is an exact polymer conformation?
Mokter M. Chowdhury, Robinson Cortes-Huerto, Debashish Mukherji
Heat management in devices is a key to their efficiency and longevity. Here, thermal switches (TS) are of great importance because of their ability to transition between different…
Tuning the thermal conductivity of silicon nanowires by surface passivation
Céline Ruscher, Robinson Cortes-Huerto, Robert Hannebauer +3
Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the cross-sectional widths $w \le…
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…
Stabilizing helicity of polypeptide in aqueous urea: Dipole orientation or hydrogen bonding?
Luis A. Baptista, Yani Zhao, Kurt Kremer +2
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and comp…
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…
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures?
Yani Zhao, Manjesh K. Singh, Kurt Kremer +2
The solvent quality determines the collapsed or the expanded state of a polymer. For example, a polymer dissolved in a poor solvent collapses, whereas in a good solvent it opens up…
Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian +2
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical po…
Spatially Resolved Thermodynamic Integration: An Efficient Method to Compute Chemical Potentials of Dense Fluids
Maziar Heidari, Kurt Kremer, Robinson Cortes-Huerto +1
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this pro…