Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange-correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.Comment: 10 pages, 5 figure

Organogels versus Hydrogels: Advantages, Challenges, and Applications

Organogels are an important class of gels, and are comparable to hydrogels owing to their properties as liquid-infused soft materials. Despite the extensive choice of liquid media and compatible networks that can provide a broader range of properties, relatively few studies are reported in this area. This review presents the applicability of organogels concerning their choice of components, unique properties, and applications. Their distinctive features compared to other gels are discussed, including multi-stimuli responses, affinity to a broad range of substances, thermal and environmental stability, electronic and ionic conductivity, and actuation. The active role of solvents is highlighted in the versatility of organogel properties. To differentiate between organogels and other gels, these are classified as gels filled with different organic liquids, including highly polar organic solvents and binary solvent systems. Most promising applications of organogels as sophisticated multifunctional materials are discussed in light of their unique features

Omniphobic Photoresist-Assisted Patterning of Porous Polymethacrylate Films

Patterning of various surface properties, including roughness, wettability, adhesiveness, and mechanical properties, can markedly enhance the functionality of test systems. Thus, porous polymethacrylates prepared by polymerization-induced phase separation (PIPS) represent a promising class of functional materials for the construction of miniaturized test systems. Different porosity, surface chemistry, and wettability are achieved in porous polymethacrylates with different precursor compositions. Nevertheless, only wettability microstructuring has been highlighted for these materials thus far. Here, the study presents a novel method for the direct and selective deposition of porous polymethacrylate films with different surface chemistry and porosity. The selective adhesion of omniphobic-omniphilic wettability patterns is used to facilitate the polymer pattern formation. The feasibility of patterning with different monomers and porogenic solvents is demonstrated. The topological study confirms the selective application of polymer structures with different thickness and roughness. The wettability characterization of the omniphobic material shows no significant changes caused by the operations performed. Thus, a new pattern with a greater difference in the wettability of the areas is produced in the process. Discontinuous dewetting of different liquids is performed. The use of poly(2-hydroxyethyl methacrylate-co-ethylene dimethacrylate) (HEMA-EDMA) modified patterns for precise living cell patterning is also demonstrated. Herein, the authors introduce a new method for selective deposition of porous polymethacrylate films by utilizing omniphobic-omniphilic wettability patterns to facilitate selective adhesion. Patterning for precursor compositions with different monomers and porogenic solvents is showcased. Discontinuous dewetting of various liquids is demonstrated on polymethacrylate patterns. Additionally, the use of HEMA-EDMA modified patterns for precise living cell patterning is shown

Influence of Filler Metals in Welding Wires on the Phase and Chemical Composition of Weld Metal

The influence of filler metals used in welding wires on the phase and chemical composition of the metal, which is surfaced to mining equipment exposed to abrasive wear, has been investigated. Under a laboratory environment, samples of Mo-V-B and Cr-Mn-Mo-V wires were made. The performed experiments have revealed that fillers of the Cr-Mn-Mo-V system used in powder wire show better wear resistance of the weld metal than that of the Mn-Mo-V-B system; the absence of boron, which promotes grain refinement in the Mn-Mo-V-B system, significantly reduces wear resistance; the Mn-Mo-V-B weld metal has a finer structure than the Cr-Mn-Mo-V weld metal

Collective modes and the broken symmetry of a rotating attractive Bose gas in an anharmonic trap

We study the rotational properties of an attractively interacting Bose gas in a quadratic + quartic potential. The low-lying modes of both rotational ground state configurations, namely the vortex and the center of mass rotating states, are solved. The vortex excitation spectrum is positive for weak interactions but the lowest modes decrease rapidly to negative values when the interactions become stronger. The broken rotational symmetry involved in the center of mass rotating state induces the appearance of an extra zero-energy mode in the Bogoliubov spectrum. The excitations of the center of mass rotational state also demonstrate the coupling between the center of mass and relative motions.Comment: 4 pages, 3 eps figures (2 in color) v2: changes in Title, all figures, in text (especially in Sec III) and in Reference

Fabrication of Omniphobic‐Omniphilic Micropatterns using GPOSS‐PDMS Coating

Surfaces with special wettability properties, such as omniphobicity or omniphilicity, are essential for functional devices that use both aqueous and organic media. Micropatterning of omniphobic and omniphilic properties can provide a wide range of applications, including miniaturized experiments using both aqueous and organic media. Herein, an approach for creating omniphobic-omniphilic micropatterns based on selective photoacid polymerization of octa(3-glycidyloxypropyl) polyhedral oligomeric silsesquioxane modified with mono-aminopropyl-terminated polydimethylsiloxane is reported. The composition of the polymeric coatings using infrared spectroscopy; patterning accuracy using atomic force microscopy and scanning electron microscopy; wettability characteristics of the omniphobic, and omniphilic surfaces using contact angle measurements are studied. The proposed approach allows for single-step micropatterning (sub-10 µm) or macropatterning (3 mm). Liquids with surface tensions >22.8 mN m−1 can be confined to the omniphilic areas by the omniphobic borders. C2C12 cells are successfully cultivated in omniphilic areas, demonstrating their cell compatibility. The cells adhere to and grow on the entire surface of the pattern, without any signs of cytotoxicity. However, the strongest adhesion is observed in the omniphilic areas, making it possible to create cell micropatterns in a single step. The proposed method for the fabrication of omniphobic-omniphilic transparent, mechanically robust, biocompatible patterns can find applications in microfluidics, biotechnology or miniaturized biological screening experiments

Modification of naturally occurring chromones with azines. Hetarylation using 6-phenyl-1,2,4-triazin-3-one

A simple and efficient method for modifying naturally occurring 5,7-dihydroxychromones using 6-phenyl-1,2,4-triazin-3(2H)-one was developed. The reaction was found to proceed in good yield by refluxing a mixture of the reactants in acetonitrile in the presence of trifluoromethanesulfonic acid as a catalyst to form the product of nucleophilic addition of chromone in position 6 at the 5-position of the triazine ring. The structures of the compounds obtained were proved using 2D NMR spectroscopy and mass spectrometry

Direct Modification of Quercetin by 6-Nitroazolo[1,5-a]Pyrimidines

The work was sponsored by the Russian Science Foundation (Project 14-13-01301)