Related papers: Morphology of supported polymer electrolyte ultra-…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The physio-chemical properties of Nafion 115 and a composite Nafion 115/Zirconium Phosphate (25wt%) membranes are compared. The composite membrane takes up more water than Nafion at the same water activity. However, the proton conductivity…
Using non-equilibrium molecular dynamics simulations and a coarse grained model of ionic liquids, we have investigated the impact that the shape and the intramolecular charge distribution of the ions have on the electrotuneable friction…
Cells offer numerous inspiring examples where proteins and membranes combine to form complex structures that are key to intracellular compartmentalization, cargo transport, and specialization of cell morphology. Despite this wealth of…
Polyelectrolyte (PE) brushes have ubiquitous applications as surface modifiers which regulate various structural and dynamic properties. Here, we apply a continuous-space self-consistent field theory to study the structural heterogeneity in…
The effect of an electric field on the conductance of ultrathin films of metals deposited on substrates coated with a thin layer of amorphous Ge was investigated. A contribution to the conductance modulation symmetric with respect to the…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…
As programs to support efficient and sustainable energy sources are expanding, research into the potential applications of the hydrogen vector is accelerating. Proton exchange membrane fuel cells are electrochemical converters that…
For a tailored functionalization of cellulose based papers, the interaction between paper fibers and functional additives have to be understood. Planar cellulose surfaces present a suitable model system for studying the binding of…
IPMCs consist of a Nafion(R) ionic polymer film coated on both sides with a thin layer of metallic electrodes. The polymer completely dissociates when it is saturated with water, releasing small cations while anions remain bound to the…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
This study reveals the influence of the surface energy and solid/liquid boundary condition on the breakup mechanism of dewetting ultra-thin polymer films. Using silane self-assembled monolayers, SiO$_2$ substrates are rendered hydrophobic…
The build up of polyelectrolyte multilayers (PEMs) was observed by a silicon-on-insulator (SOI) based thin film resistor. Differently charged polyelectrolytes adsorbing to the sensor surface result in defined potential shifts, which…
Coarse-grained molecular-dynamics simulations were used to study the morphological changes induced in a Nafion$^{\tiny \textregistered}$-like ionomer by the imposition of a strong electric field. We observe the formation of novel structures…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Electrochemically exfoliated graphene (e-G) thin films on Nafion$^{(R)}$ membranes exhibit a selective barrier effect against undesirable fuel crossover. The approach combines the high proton conductivity of state-of-the-art Nafion$^{(R)}$…