Brownian dynamics simulations for suspension of ellipsoids in liquid crystalline phase under simple shear flows

Brownian dynamics simulations of shear flows are carried out for various suspensions of ellipsoids interacting via the Gay-Berne potential. In this simulation all the systems of the suspension are in a liquid crystalline phase at rest. In a shear flow they exhibit various motions of the director depending on the shear rate: the continuous rotation, the intermittent rotation, the wagging-like oscillation, and the aligning. The director is almost always out of the vorticity plane when it rotates, that is the kayaking. The number density of the system and the inter-particle potential intensity significantly affect the shear rate dependence of orientation. In particular, the continuous rotation of director is maintained to higher shear rates for the system with a stronger potential. Furthermore, the rheological properties are examined. The shear-thinning in viscosity is observed, but the negative first normal difference is not obtained.     

A divergent synthesis of dihydropyridazinones,N‐substituted dihydropyrazoles,and O‐substituted pyrazoles

Dihydropyridazinones 4a , 4b , N‐substituted dihydropyrazoles 5b , 5c , 5d , and O‐substituted pyrazoles 6a , 6b , 6c , 6d have been synthesized starting from spirocyclopropanepyrazole derivative 2 . Treatment of 2 with α‐chloro esters, e.g., methyl chloroacetate, ethyl chloroacetate, isopropyl chloroacetate, and tert‐butyl chloroacetate, in potassium carbonate/sodium iodide system caused ring opening and subsequent C‐ or N‐attack nucleophilic substitution to give the corresponding dihydropyridazinones 4a , 4b and N‐substituted dihydropyrazoles 5b , 5c , 5d . On the other hand, in the absence of sodium iodide, O‐substituted pyrazoles 6a , 6b , 6c , 6d were obtained from 2 via an O‐attack nucleophilic substitution. J. Heterocyclic Chem., 2011.     

Fluorescence ‘turn-on’ detection of Cu ions with aggregation-induced emission-active tetraphenylethene based on click chemistry

A fluorometric sensor for detection of Cu²⁺ ions in aqueous solution with aggregation-induced emission-active tetraphenylethene based on click chemistry is reported. Upon addition of Cu²⁺, a reaction of azide-modified tetraphenylethene and diethylene glycol dipropiolate in the presence of sodium ascorbate proceeded to yield covalently cross-linked networks, resulting in a dramatic enhancement of fluorescence. This assay showed high selectivity for Cu²⁺ ions even in the presence of other metal ions in a mixture.     

Multi-moment advection scheme for Vlasov simulations

We present a new numerical scheme for solving the advection equation and its application to Vlasov simulations. The scheme treats not only point values of a profile but also its zeroth to second order piecewise moments as dependent variables, for better conservation of the information entropy. We have developed one-and two-dimensional schemes and show that they provide quite accurate solutions within reasonable usage of computational resources compared to other existing schemes. The two-dimensional scheme can accurately solve the solid body rotation problem of a gaussian profile for more than hundred rotation periods with little numerical diffusion. This is crucially important for Vlasov simulations of magnetized plasmas. Applications of the one- and two-dimensional schemes to electrostatic and electromagnetic Vlasov simulations are presented with some benchmark tests.