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We analyzed extensively the dynamics of polymer chains in solutions simulated with dissipative particle dynamics (DPD), with a special focus on the potential influence of a low Schmidt number of a typical DPD fluid on the simulated polymer…
Recent surveys have shown that the number of nanoparticle-based formulations actually used at the clinical level is significantly lower than expected a decade ago. One reason for this is that the nanoparticle physicochemical properties fall…
The burgeoning interest in 2D black phosphorus (bP) contributes to expand its applications in countless fields. In the present study, 2D bP is used as a support for homogeneously dispersed palladium nanoparticles directly grown on it by a…
Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present…
We have carried out experiments to probe the static and dynamic interfacial properties of $\beta$--casein monolayers spread at the air-buffer interface, and analysed these results in the context of models of weak polyampholytes.…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface…
We report on the delamination of thin ($\approx \mu$m) hydrogel films grafted to silicon substrates under the action of swelling stresses. Poly(dimetylacrylamide) (PDMA) films are synthesized by simultaneously cross-linking and grafting…
The crazing behavior of polymer nanocomposites formed by blending polymer grafted nanoparticles with an entangled polymer melt is studied by molecular dynamics simulations. We focus on the three key differences in the crazing behavior of a…
Polyurethane and polyurea-based adhesives are widely used in various applications, from automotive to electronics to medical. The adhesive performance depends strongly on its composition, and developing the formulation-structure-property…
Anion exchange at positively charged interfaces plays an important role in a variety of physical and chemical processes. However, the molecular scale details of these processes, especially with heavy and large anionic complexes, are not…
The sliding of non-Newtonian drops down planar surfaces results in a complex, entangled balance between interfacial forces and non linear viscous dissipation, which has been scarcely inspected. In particular, a detailed understanding of the…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
We present a new method to accurately describe the ionization fraction and the size distribution of polycyclic aromatic hydrocarbons (PAHs) within astrophysical sources. To this purpose, we have computed the mid-infrared emission spectra of…
Polycyclic aromatic hydrocarbon (PAH) emission has long been proposed to be a potential star formation rate indicator, as it arises from the photodissociation region bordering the Str\"omgren sphere of young, massive stars. We apply a…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…
Polyampholytes (PAs) are polymers composed of (quenched) random sequences of positive and negatively charged monomeric groups. We show that the radius of gyration, $R_g$, of a PA strongly depends on its overall excess charge $Q$, and is…
Nano-particle agglomeration plays an important role in processes such as spray drying and particle flame synthesis. These processes have in common that nano-particles collide at low concentrations and get irreversibly linked at the point of…
The interaction between a flexible polymer in good solvent and smaller associating solute molecules such as amphiphiles (surfactants) is considered theoretically. Attractive correlations, induced in the polymer because of the interaction,…