Molecular modelling of dendrimers for nanoscale applications

Dendrimers are well defined, highly branched macromolecules that radiate from a central core and are synthesized through a stepwise, repetitive reaction sequence that guarantees complete shells for each generation, leading to polymers that are monodisperse. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Recent results suggest that dendritic polymers may provide the key to developing a reliable and economical fabrication and manufacturing route to functional nanoscale materials that would have unique properties (electronic, optical, opto-electronic, magnetic, chemical, or biological). In turn, these could be used in designing new nanoscale devices. In this paper, we determine the 3D molecular structure of various dendrimers with continuous configurational Boltzmann biased direct Monte Carlo method and study their energetic and structural properties using molecular dynamics after annealing these molecular representations

Acetylene terminated matrix resins

The synthesis of resins with terminal acetylene groups has provided a promising technology to yield high performance structural materials. Because these resins cure through an addition reaction, no volatile by-products are produced during the processing. The cured products have high thermal stability and good properties retention after exposure to humidity. Resins with a wide variety of different chemical structures between the terminal acetylene groups are synthesized and their mechanical properties studied. The ability of the acetylene cured polymers to give good mechanical properties is demonstrated by the resins with quinoxaline structures. Processibility of these resins can be manipulated by varying the chain length between the acetylene groups or by blending in different amounts of reactive deluents. Processing conditions similar to the state-of-the-art epoxy can be attained by using backbone structures like ether-sulfone or bis-phenol-A. The wide range of mechanical properties and processing conditions attainable by this class of resins should allow them to be used in a wide variety of applications

Experimental and theoretical investigation of ligand effects on the synthesis of ZnO nanoparticles

ZnO nanoparticles with highly controllable particle sizes(less than 10 nm) were synthesized using organic capping ligands in Zn(Ac)2 ethanolic solution. The molecular structure of the ligands was found to have significant influence on the particle size. The multi-functional molecule tris(hydroxymethyl)-aminomethane (THMA) favoured smaller particle distributions compared with ligands possessing long hydrocarbon chains that are more frequently employed. The adsorption of capping ligands on ZnnOn crystal nuclei (where n = 4 or 18 molecular clusters of(0001) ZnO surfaces) was modelled by ab initio methods at the density functional theory (DFT) level. For the molecules examined, chemisorption proceeded via the formation of Zn...O, Zn...N, or Zn...S chemical bonds between the ligands and active Zn2+ sites on ZnO surfaces. The DFT results indicated that THMA binds more strongly to the ZnO surface than other ligands, suggesting that this molecule is very effective at stabilizing ZnO nanoparticle surfaces. This study, therefore, provides new insight into the correlation between the molecular structure of capping ligands and the morphology of metal oxide nanostructures formed in their presence

Outer Regions of the Milky Way

With the start of the Gaia era, the time has come to address the major challenge of deriving the star formation history and evolution of the disk of our MilkyWay. Here we review our present knowledge of the outer regions of the Milky Way disk population. Its stellar content, its structure and its dynamical and chemical evolution are summarized, focussing on our lack of understanding both from an observational and a theoretical viewpoint. We describe the unprecedented data that Gaia and the upcoming ground-based spectroscopic surveys will provide in the next decade. More in detail, we quantify the expect accuracy in position, velocity and astrophysical parameters of some of the key tracers of the stellar populations in the outer Galactic disk. Some insights on the future capability of these surveys to answer crucial and fundamental issues are discussed, such as the mechanisms driving the spiral arms and the warp formation. Our Galaxy, theMilkyWay, is our cosmological laboratory for understanding the process of formation and evolution of disk galaxies. What we learn in the next decades will be naturally transferred to the extragalactic domain.Comment: 22 pages, 10 figures, Invited review, Book chapter in "Outskirts of Galaxies", Eds. J. H. Knapen, J. C. Lee and A. Gil de Paz, Astrophysics and Space Science Library, Springer, in pres

Energy conversion in isothermal nonlinear irreversible processes - struggling for higher efficiency

First we discuss some early work of Ulrike Feudel on structure formation in nonlinear reactions including ions and the efficiency of the conversion of chemical into electrical energy. Then we give some survey about energy conversion from chemical to higher forms of energy like mechanical, electrical and ecological energy. We consider examples of energy conversion in several natural processes and in some devices like fuel cells. Further, as an example, we study analytically the dynamics and efficiency of a simple "active circuit" converting chemical into electrical energy and driving currents which is roughly modeling fuel cells. Finally we investigate an analogous ecological system of Lotka - Volterra type consisting of an "active species" consuming some passive "chemical food". We show analytically for both these models that the efficiency increases with the load, reaches values higher then 50 percent in a narrow regime of optimal load and goes beyond some maximal load abrupt to zero.Comment: 25 pages, 4 figure