Physical Chemistry Chemical Physics
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We investigate superstructures formed by CO2 on Ag(100) and Cu(111) from small clusters forming at 21 K up to multilayers grown at 43 K by low temperature scanning tunneling microscopy. On both surfaces, CO2 nucleates only at defects, here at co-adsorbed CO. At the lower adsorption temperature, superstructures of different symmetry coexist on both surfaces at submonolayer coverage, while the superstructures formed at the higher adsorption temperature differ largely for the two surfaces. On Ag(10...
Firefly oxyluciferin is the chemical product of bioluminescence responsible for light emission. Experiments have already shown that different analogues of natural oxyluciferin, exhibit different emission colours. In particular, the structure of natural oxyluciferin has been modified by atom or group substitutions. However, a rationalization of the origin of the bioluminescence emission colour modulation of these analogues has still not been reported. For these reasons, the aim of this study is t...
Photocatalysts are crucial materials for green energy production and environmental remediation. Nonmetal-doped graphitic carbon nitride (g-C3N4) has attracted much attention in recent years because of its low-cost and desired photocatalytic performances, such as a high charge separation efficiency and broad visible light absorption. In this study, we conducted time-dependent density functional theory calculations, and a wave function analysis to evaluate the charge separation characteristics of ...
Proton-conducting ionic liquids (PILs) are discussed herein as potential new electrolytes for polymer membrane fuel cells, suitable for operation temperatures above 100 °C. During fuel cell operation, the presence of significant amounts of residual water is unavoidable, even at these elevated temperatures. By using electrochemical and NMR methods, the impact of residual water on 2-sulfoethylmethylammonium triflate [2-Sema][TfO], 1-ethylimidazolium triflate [1-EIm][TfO] and diethylmethylammonium ...
Phosphates are well known as dispersants for a variety of colloidal particles. Here however we use rheological measurements to show that high molecular weight polyphosphates (PP) can instead act as a flocculant for Laponite clay platelets. The proposed mechanism is bridging of PP between clay particle edges, leading to highly charged clusters forming a Wigner glass. Dynamic light scattering shows a bimodal cluster size distribution, independent of PP molecular weight, but the highest molecular w...
Polymer foams are becoming increasingly important in industry, especially biodegradable polymer foams are in demand. Depending on the application, polymer foams need to have characteristic properties, which include connectivity and polydispersity. We show how polymer foams with tailor-made structures can be synthesized from water-in-monomer emulsions which were generated via microfluidics. As monomer we used 1,4-butanediol dimethacrylate (1,4-BDDMA). Firstly, we synthesised monodisperse open- an...
The valence shell photoelectron spectrum of OsO4 has been calculated from the wave functions of the ejected photoelectrons responsible for the formation of the lowest five cationic states, whose vertical ionization energies have been estimated using the equation of motion coupled cluster with singles and doubles (EOM-CCSD) as well as multi-configurational self consistent field (MCSCF) methods. These non-relativistic states when coupled via spin-orbit operator result in the spin-orbit states that...
A critical analysis of the role of Hammett basicity (H_-) and aqueous basicity (〖pK〗_a) upon CO2 uptake in deep-eutectic solvents (DESs) suggests that neither H_- nor 〖pK〗_a correlates with the CO2 w/w% capacity in the studied DESs. Instead, strong “synergistic interactions” between donor and acceptor moieties satisfactorily relate with the w/w% of CO2 in DESs.
Lacking macroscopic plasticity severely limits structure applications of bulk metallic glasses (BMGs). In general, particle-reinforced BMGs have an enhanced ductility but show reduced strength, whereas body-centered-cubic CuZr phase (B2 phase)-reinforced bulk MGs display improved ductility and strength. The underlying reason for the improvement in B2 phase-reinforced BMGs is still ambiguous. Herein, the atomic arrangement in Cu48Zr48Al4 BMGs with and without the B2 phase under tensile deformatio...
Broadband dielectric spectroscopy (BDS), combined with X-ray diffraction (XRD) and Fourier transform infrared (FTIR) techniques were used to study the dynamics of primary (α) relaxation process and slow mode (SM), as well as structural properties and intermolecular interactions in the methyl-, isopropyl-, hexyl-, and benzyl derivative of a well-known pharmaceutical, ibuprofen (IBU). Unexpectedly, the XRD and FTIR methods revealed the formation of a medium-range ordering together with some molecu...
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Analytical chemistry
Computational chemistry
Inorganic chemistry