Piperidines: a new class of urease inhibitors

A variety of piperidines (2-12, 14-26) with variable substituents at N-atoms have been synthesized and evaluated as urease inhibitors. The synthesized compounds showed varying degree of urease inhibitory activity ranging from 31.97 to 254 microM. The size and electron-donating or -withdrawing effects of substituents influence the activity, which lead to the formation of urease inhibitors.     

Thermodynamics and rheology of cycloolefin copolymers

Cycloolefin copolymers of ethylene and norbornene, with norbornene content in the range from 36 to 62 mol %, were studied with respect to the thermal, thermodynamic, and rheological properties using differential scanning calorimetry, pressure-volume-temperature, and dynamic mechanical measurements. All copolymers obey the principle of time-temperature superposition, i.e., they can be considered as thermorheologically simple except for a temperature range in the vicinity of T(g). Despite this, the results on (i) the ratio of activation energies E(V)(*)/H(*) used to quantify the origin of the liquid-to-glass transition, (ii) the pressure coefficient of the glass temperature T(g)(P), and (iii) the dynamic fragility m suggest increasing dynamic heterogeneity with increasing norbornene content that is driven by the structural heterogeneity along the backbone.     

Detachment force of particles from air-liquid interfaces of films and bubbles

The detachment force required to pull a microparticle from an air-liquid interface is measured using atomic force microscopy (AFM) and the colloidal probe technique. Water, solutions of sodium dodecyl sulfate (SDS), and silicone oils are tested in order to study the effects of surface tension and viscosity. Two different liquid geometries are considered: the air-liquid interface of a bubble and a liquid film on a solid substrate. It was shown that detaching particles from liquid films is fundamentally different than from bubbles or drops due to the restricted flow of the liquid phase. Additional force is required to detach a particle from a film, and the maximum force during detachment is not necessarily at the position where the particle breaks away from the interface (as seen in bubble or drop systems). This is due to the dynamics of meniscus formation and viscous effects, which must be considered if the liquid is constrained in a film. The magnitude of these effects is related to the liquid viscosity, film thickness, and detachment speed.     

Elastic,electronic and optical properties of cotunnite TiO2 from first principles calculations

The ultrasoft pseudopotential technique is used to explore the elastic, electronic and optical properties of cotunnite TiO₂ using LDA and GGA proposed by Perdew Wang (PW91), Perdew–Burke–Ernzerhof (PBE) functional as defined by Wu and Cohen (PBEWC) and PBE functional for solids (PBESOL). The calculated elastic constants bulk modulus, shear modulus and Young’s modulus are in agreement with the previous theoretical reports. From our investigated shear anisotropy factors (A₁, A₂, and A₃), we infer that cotunnite TiO₂ is strong anisotropy in case of A₁ and A₂ and less anisotropy in case of A₃. The value of mean sound speed and Debye temperature are calculated using the obtained values of elastic moduli. The calculated structural parameters are in accord with the reported experiment and theoretical results. Our obtained values of direct bandgaps show an improvement over the other previous theoretical reports. The values of the dielectric constant (ε₁(ω)) of cotunnite TiO₂ calculated within LDA and GGA approximations are 7.655 (LDA (CA-PZ)), 7.578 (GGA (PW91)), 7.685 (GGA (WC)) and 7.655 (GGA (PBESOL)), which are slightly higher than the experimental values of rutile (6.69) and anatase (6.55) polymorphs. The obtained values of the refractive index are consistent with rutile TiO₂ and higher than anatase phase. The investigated imaginary part of dielectric constant and absorption spectrum reflect that the cotunnite TiO₂ is a weak photocatalytic material as compared to anatase and similar to rutile phases.