Related papers: Phenol release from pNIPAM hydrogels: Scaling Mole…
Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…
Thermo-responsive microgel particles can exhibit a drastic volume shrinkage upon increasing the solvent temperature. Recently we found that the spreading of poly(N-isopropylacrylamide)(PNiPAm) microgels at a liquid interface under the…
PNIPAm microgels synthesized via free radical polymerization (FRP) are often considered as neutral colloids in aqueous media, although it is well known, since the pioneering work of Pelton and coworkers [Langmuir 1989, 5, 816-818], that the…
Temperature-responsive polymeric micelles have great potential in drug delivery, enhancing therapeutic efficacy while minimizing systemic toxicity. This study investigates the self-assembly of poly(ethylene…
Thermoresponsive hydrogels have been studied intensively for creating smart drug carriers and controlled drug delivery. Understanding the drug release kinetics and corresponding transport mechanisms of nanoparticles (NPs) in a…
The formation of smart emulsions or foams whose stability can be controlled on-demand by switching external parameters is of great interest for basic research and applications. An emerging group of smart stabilizers are microgels, which are…
``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…
Microgels are often discussed as well-suited model system for soft colloids. In contrast to rigid spheres, the microgel volume and, coupled to this, the volume fraction in dispersion can be manipulated by external stimuli. This behavior is…
Particle Image Velocimetry (PIV) and Particle Tracking Velocimetry (PTV) have been employed to investigate the dynamics of finite-size spherical particles, slightly heavier than the carrier fluid, in a horizontal turbulent square duct flow.…
We present a macrohomogeneous two-phase model of a proton exchange membrane fuel cell (PEMFC). The model takes into account the mechanical compression of the gas diffusion layer (GDL), the two-phase flow of water, the transport of the gas…
Poly(N-isopropylacrylamide), PNIPAM, is a widely studied polymer, which serves as a key constituent of nanostructured soft materials with responsive properties. Upon increasing temperature the PNIPAM polymer chain undergoes a reversible…
Understanding how different classes of molecules move across biological membranes is a prerequisite to predicting a solute's permeation rate, which is a critical factor in the fields of drug design and pharmacology. We use biased Molecular…
The volume phase transition of microgels is one of the most paradigmatic examples of stimuli-responsiveness, enabling a collapse from a highly swollen microgel state into a densely coiled state by an external stimulus. Although well…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Hypotheses: Additives are commonly used to tune macromolecular conformational transitions. Among additives, trehalose is an excellent bioprotectant and among responsive polymers, PNIPAM is the most studied material. Nevertheless, their…
We synthesize thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) colloidal microgel particles of different stiffnesses by controlling the concentration of crosslinker in a one-pot synthesis method. We employ oscillatory rheology and…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Charge-changing transitions, commonly referred to as Gamow-Teller (GT) transitions, and electron capture/$\beta^{+}$-decay strengths for pf-shell nuclei with $T_{z} = - 2$ at proton drip-line have been calculated using the proton-neutron…