Related papers: Transferable MARTINI Model of Poly(ethylene Oxide)
Typical bodily and environmental fluids encountered by biological swimmers consist of dissolved macromolecules such as proteins and polymers, often rendering them non Newtonian. To mimic such scenarios, we investigate the motion of swimming…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
Nanopore desalination technology hinges on high water-permeable membranes which, at the same time, block ions efficiently. In this study, we consider a recently synthesized [Science 363, 151-155 (2019)] phenine nanotube (PNT) for water…
The structure of a physisorbed sub-monolayer of 1,2-bis(4-pyridyl)ethylene (bpe) on epitaxial graphene is investigated by Low-Energy Electron Diffraction and Scanning Tunneling Microscopy. Additionally, non-equilibrium heat-transfer between…
Constructing first principles models is a challenging task for nonlinear and complex systems such as a wastewater treatment unit. In recent years, data-driven models are widely used to overcome the complexity. However, they often suffer…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
The free standing solid polymer nanocomposite films has been prepared through standard solution cast technique. The improvement in structural, microstructural and electrochemical properties has been observed on the dispersion of nanofiller…
Hydrophobic polyelectrolytes (HPE) can solubilize bilayer membranes, form micelles or can reversibly aggregate as a function of pH. The transitions are often remarkably sharp. We show that these cooperative transitions occur by a…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…
We provide direct evidence of the effects of interface engineering of various substrates by Microbubble lithography (MBL). We choose a model organic plastic (or polymer) poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS),…
In space applications, space charge inside dielectric materials can lead to unwanted phenomena such as breakdown and electrostatic discharge. To prevent such incidents, the pulsed electroacoustic (PEA) device is employed to measure the…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
Novel kinetic models for both Dumbbell-like and rigid-rod like polymers are derived, based on the probability distribution function $f(t, x, n, \dot n)$ for a polymer molecule positioned at $x$ to be oriented along direction $n$ while…
Pion elastic scattering on deuterium is studied in the KMT multiple scattering approach developed in momentum space. Using a Paris wave function and the same methods and approximations as commonly used in pion scattering on heavier nuclei…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Many new applications of ferroelastic materials require a better understanding of their dynamics that often involve phase transformations. In such cases, an important prerequisite is the understanding of wave propagation caused by…
The effect of viscoelasticity on sprays produced from agricultural flat fan nozzles is investigated experimentally using dilute aqueous solutions of polyethylene oxide (PEO). Measurements of the droplet size distribution using laser…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…
While the periodic Anderson model (PAM) has been recognized as a good model for various heavy f-electron systems, here we design a purely organic polymer whose low-energy physics can be captured by PAM. By means of the spin density…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…