Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.     

Partial control of delay-coordinate maps

Nonlinear Dynamics - Delay-coordinate maps have been widely used recently to study nonlinear dynamical systems, where there is only access to the time series of one of their variables. Here, we...     

Classification of finite groups according to the number of conjugacy classes II

In the following,G denotes a finite group,r(G) the number of conjugacy classes ofG, β(G) the number of minimal normal subgroups ofG andα(G) the number of conjugate classes ofG not contained in the socleS(G). Let Φ _j = {G|β(G) =r(G) −j}. In this paper, the family Φ₁₁ is classified. In addition, from a simple inspection of the groups withr(G) =b conjugate classes that appear in ϒ _j ^=1/11 Φ _j , we obtain all finite groups satisfying one of the following conditions: (1)r(G) = 12; (2)r(G) = 13 andβ(G) > 1; …; (9)r(G) = 20 andβ(G) > 8; (10)r(G) =n andβ(G) =n −a with 1 ≦a ≦ 11, for each integern ≧ 21. Also, we obtain all finite groupsG with 13 ≦r(G) ≦ 20,β(G) ≦r(G) − 12, and satisfying one of the following conditions: (i) 0 ≦α(G) ≦ 4; (ii) 5 ≦α(G) ≦ 10 andS(G) solvable.     

Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface

The adsorption of C₂H₄ on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C₂H₄ molecule presents its most stable geometry with the CC bond axis parallel to the surface along the [1, −1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe₃C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.     

Zinc-ion implanted and deposited titanium surfaces reduce adhesion of Streptococccus mutans

While titanium (Ti) is a commonly used dental implant material with advantageous biocompatible and mechanical properties, native Ti surfaces do not have the ability to prevent bacterial colonization. The objective of this study was to evaluate the chemical composition and bacterial adhesive properties of zinc (Zn) ion implanted and deposited Ti surfaces (Zn-PIIID-Ti) as potential dental implant materials. Surfaces of pure Ti (cp-Ti) were modified with increasing concentrations of Zn using plasma immersion ion implantation and deposition (PIIID), and elemental surface compositions were characterized by X-ray photoelectron spectrometry (XPS). To evaluate bacterial responses, Streptococcus mutans were seeded onto the modifiedTi surfaces for 48 h and subsequently observed by scanning electron microscopy. Relative numbers of bacteria on each surface were assessed by collecting the adhered bacteria, reculturing and counting colony forming units after 48 h on bacterial grade plates. Ti, oxygen and carbon elements were detected on all surfaces by XPS. Increased Zn signals were detected on Zn-PIIID-Ti surfaces, correlating with an increase of Zn-deposition time. Substantial numbers of S. mutans adhered to cp-Ti samples, whereas bacterial adhesion on Zn-PIIID-Ti surfaces signficantly decreased as the Zn concentration increased (p < 0.01). In conclusion, PIIID can successfully introduce Zn onto a Ti surface, forming a modified surface layer bearing Zn ions that consequently deter adhesion of S. mutans, a common bacterium in the oral environment.     

Partial regularity of finite Morse index solutions to the Lane-Emden equation

We prove regularity and partial regularity results for finite Morse index solutions u∈H¹(Ω)∩Lp(Ω) to the Lane-Emden equation −Δu=|u|^p−1u in Ω.     

Auger electron emission in proton-induced interactions in living matter: A TILDA-V Monte Carlo tracking

The present work focuses on studying the contribution of the Auger electron emission in proton-induced interactions in biological matter. The Monte Carlo track-structure code, TILDA-V, was then used for modeling the protons beams of 10 keV to 100 MeV in biological matter, namely, water vapor and hydrated DNA. The main ionizing processes are described by means of an extensive set of ab initio differential and total cross sections computed within a quantum-mechanical CDW-EIS approximation.     

光学介质表面波度的计算机模型

任一光学介质表面波度对光散射具有不可忽视的影响.本文对用激光轮廓仪所测物体表面曲线进行研究,运用傅里叶级数和最小二乘法拟合光学介质表面波形形态分布,建立了光学介质表面波度的计算机一维模型.     

Diffusion and Velocity Correlations of the Phase Transitions in a System of Macroscopic Rolling Spheres

We study an air-fluidized granular monolayer composed of plastic spheres which roll on a metallic grid. The air current is adjusted so that the spheres never lose contact with the grid and so that the dynamics may be regarded as pseudo two dimensional (or two dimensional, if the effects of the sphere rolling are not taken into account). We find two surprising continuous transitions, both of them displaying two coexisting phases. Moreover, in all the cases, we found the coexisting phases display a strong energy non-equipartition. In the first transition, at a weak fluidization, a glass phase coexists with a disordered fluid-like phase. In the second transition, a hexagonal crystal coexists with the fluid phase. We analyze, for these two-phase systems, the specific diffusive properties of each phase, as well as the velocity correlations. Surprisingly, we find a glass phase at a very low packing fraction and for a wide range of granular temperatures. Both phases are also characterized by strong anticorrelated velocities upon a collision. Thus, the dynamics observed for this quasi two-dimensional system unveil phase transitions with peculiar properties, very different from the predicted behavior in well-know theories for their equilibrium counterparts.