Related papers: Transferable MARTINI Model of Poly(ethylene Oxide)
For accurately obtaining the relationship between the carrier mobility and the applied electric field, a new multi-layer sample has been designed. Polyvinyl fluoride (PVF) films were hot pressed on both sides of linear low density…
We propose a fiber-based environmental sensor that exploits the reflection phase shift tunability provided by the use of layered coatings composed of dielectric slabs spaced by conducting membranes. A transfer matrix study is done in a…
Poroelastic materials, consisting of a permeable solid matrix infiltrated with fluid, are ubiquitous in natural and engineering contexts. In poroelastic polymer solids, the elastic matrix swells to equilibrium when immersed in a solvent…
A robust non-Newtonian fluid model of dilute polyelectrolyte solutions is derived from kinetic theory arguments. Polyelectrolyte molecules are modeled as finitely elongated nonlinear elastic dumbbells, where effective charges (interacting…
Polyelectrolyte gels are a very attractive class of actuation materials with remarkable electronic and mechanical properties with a great similarity to biological contractile tissues. They consist of a polymer network with ionizable groups…
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block…
When pushed out of a syringe, polymer solutions form droplets attached by long and slender cylindrical filaments whose diameter decreases exponentially with time before eventually breaking. In the last stages of this process, a striking…
Accurate and fast modeling of electric fields in layered structures have a great scientific and practical value. Prevalent method for that is transfer-matrix method. However, transfer matrix method is limited to infinite plane wave…
Bridging the gap between atomistic detail and continuum mechanics is a central challenge in modeling biological membranes, particularly for mesoscopic phenomena spanning large length and time scales. In this work, we introduce a new,…
Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
Five parameters of a model of a polymer electrolyte membrane fuel cell cathode (the porosity of the gas diffusion layer, the porosity of the catalyst layer, the exchange current density of the oxygen reduction reaction, the effective ionic…
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
Chemical defects in polyethylene (PE) can deleteriously downgrade its electrical properties and performance. Although these defects usually leave spectroscopic signatures in terms of characteristic luminescence peaks, it is nontrivial to…
A model polydisperse fluid represents many real fluids such as colloidal suspensions and polymer solutions. In this study, considering a concentrated size-polydisperse hard sphere fluid with size derived from two different distribution…
An analytical model of mechanical stress in a polymer electrolyte membrane (PEM) of a hydrogen/air fuel cell with porous Water Transfer Plates (WTP) is developed in this work. The model considers a mechanical stress in the membrane is a…
The computational study of the interaction between charged, ligand-protected metal nanoparticles and model lipid membranes has been recently addressed both at atomistic and coarse grained level. Here we compare the performance of three…
A Poisson-Fermi model is proposed for calculating activity coefficients of single ions in strong electrolyte solutions based on the experimental Born radii and hydration shells of ions in aqueous solutions. The steric effect of water…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…