The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study

The time needed to establish electronic resonant conditions for charge transfer in oxidized DNA has been evaluated by molecular dynamics simulations followed by QM/MM computations which include counterions and a realistic solvation shell. The solvent response is predicted to take ca. 800–1000 ps to bring two guanine sites into resonance, a range of values in reasonable agreement with the estimate previously obtained by a kinetic model able to correctly reproduce the observed yield ratios of oxidative damage for several sequences of oxidized DNA.

Photon bubble turbulence in cold atom gases

Turbulent radiation flow is commonplace in systems with strong, incoherent, light-matter interactions. In astrophysical contexts, photon bubble turbulence is considered a key mechanism behind enhanced radiation transport, and its importance has been widely asserted for a variety of high energy objects such as accretion disks and massive stars. Here, we show that analogous conditions to those of dense astrophysical objects can be obtained in large clouds of cold atoms, prepared in a laser-cooling experiment, driven close to a sharp electronic resonance. By accessing the spatially-resolved atom density, we are able to identify a photon bubble instability and the resulting regime of photon bubble turbulence. We also develop a theoretical model describing the coupled dynamics of both photon and atom gases, which accurately describes the statistical properties of the turbulent regime. This study thus opens the possibility of simulating radiation-dominated astrophysical systems in cold atom experiments.

Proposed method for highly selective resonant optical manipulation using counter-propagating light waves

Optical manipulation using electronic resonance can realize the selective manipulation of nano objects exhibiting quantum mechanical properties by confining electronic systems based on the characteristics of individual objects. This study theoretically proposes a method to actualize selective manipulation based on the resonant optical response. In this method, counter-propagating light waves are used to extract the pure contribution of the resonant optical response in the exerted force by regulating the balance between the two light waves. Furthermore, the selection of nanoparticles with particular resonance levels at room temperature and quantum dots with a particular size in the cryogenic condition is numerically demonstrated. An especially interesting aspect of this method is that it enables the examination of the absorption spectrum of a single nanoparticle by mapping the absorption efficiency to its mechanical motion. The results reveal an unconventional link between optical force technology and nanomaterials science.

Corrosion Resistance of Mild Steel Coated with Orgainc Material Containing Pyrazol Moiety

Pyridine (P1) and benzoic acid (P2) derivatives with pyrazole moieties were synthesized and evaluated as corrosion inhibitors for mild steel in acidic medium. The evaluation was performed by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, and weight loss measurement. The surface morphologies of the control and steel samples coated with the pyrazole derivatives P1 and P2 were examined by the scanning electron microscopy (SEM), UV-Vis, and X-ray photoelectron spectrocopy (XPS) spectroscopies. Results revealed minor changes on steel surfaces before and after immersion in a 1 M HCl solution. Both derivatives, P1 and P2, showed good inhibition efficiency that is dependent on inhibitor concentration. Both P1 and P2 act as mixed-type inhibitors. The benzoic acid derivative (P2) showed a higher efficiency than P1, which could be attributed to the carboxyl group that is located at the para position to the amino group. This induces a direct electronic resonance between the two groups, the amino and the carboxyl. As a result of this, a higher electron density on the carboxyl group and a stronger bonding to the metal surface occurred. Results also show that, the bonding of both pyrazoles on mild steel surface obey Langmuir adsorption isotherm. Quantum chemical calculations were performed to theoretically define the relationship between the molecular structures and inhibition efficiencies of P1 and P2.