Computational screening of organic polymer dielectrics for novel accelerator technologies.

The use of infrared lasers to power accelerating dielectric structures is a developing area of research. Within this technology, the choice of the dielectric material forming the accelerating structures, such as the photonic band gap (PBG) structures, is dictated by a range of interrelated factors including their dielectric and optical properties, amenability to photo-polymerization, thermochemical stability and other target performance metrics of the particle accelerator. In this direction, electronic structure theory aided computational screening and design of dielectric materials can play a key role in identifying potential candidate materials with the targeted functionalities to guide experimental synthetic efforts. In an attempt to systematically understand the role of chemistry in controlling the electronic structure and dielectric properties of organic polymeric materials, here we employ empirical screening and density functional theory (DFT) computations, as a part of our multi-step hierarchal screening strategy. Our DFT based analysis focused on the bandgap, dielectric permittivity, and frequency-dependent dielectric losses due to lattice absorption as key properties to down-select promising polymer motifs. In addition to the specific application of dielectric laser acceleration, the general methodology presented here is deemed to be valuable in the design of new insulators with an attractive combination of dielectric properties.

Ionic liquid mediated routes to polydentate oxygen-donor adducts of cerium(III) bromide.

The preparation of a series of CeBr(3) molecular adducts supported by the polydentate oxygen donor ligands diglyme, dimethoxyethane and tetraglyme is reported. The new complexes are characterized structurally by X-ray diffraction and optically by photoluminescence studies.

An ionic liquid-mediated route to cerium(III) bromide solvates.

A novel synthetic route to a series of cerium bromide solvates is reported. The combination of bulk cerium bromide and the ionic liquid (IL) 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide results in a precursor paste that enhances the solubility of the cerium(III)bromide moiety in a number of donor solvents. Crystallization from these solvents has resulted in the isolation and characterization of CeBr(3)(THF)(4) (2), CeBr(3)(2-Me-THF)(4) (3), and CeBr(3)(MeCN)(5)·MeCN (4). Additionally, 2 is shown to be an efficient precursor for the new species CeBr(3)(py)(4) (5) and CeBr(3)(bipy)(py)(3) (6).