Structure formation principles

To uncover new reaction pathways towards unprecedented target materials, the understanding of structure formation principles is important. One of the lead structural principles in lithium organic chemistry is the /X3-capping of the metalated carbon atom Ca to a lithium triangle. This motif can further aggregate to form deltahedra. The tetrahedra and octahedra can either be free of solvent or be coordinated by Lewis-basic donor molecules... 

Gessner VH, Daschlein C, Strohmann C (2009) Structure formation principles and reactivity of organolithium compounds. Chem Eur J 15 3320-3334... 

Korablev G.A. Spatial-Energy Principles of Complex Structures Formation. Netherlands. Brill Academic Publishers and VSP. 2005, 426p. (Monograph). 

The problem of a priory assessment of stable structure formation is one of the main problems of chemical physics and material science. Its solution, in turn, is directly linked with the regularities of isomorphism, solubility and phase-formation in general. Surely, such problems can be cardinally solved only based on fundamental principles defining the system of physical and chemical criteria of a substance and quantum-mechanical concepts of physics and chemistry of a solid suit it. 

Finally, the significant progress and the limits of the ab initio, first-principle, calculations (Hafner 1987, 1989, Colinet 2003, Pettifor 2003), and the usefulness of a number of semi-empirical approaches have to be pointed out. Several schemes and criteria have been suggested to forecast and/or optimize the data concerning certain properties. In the following a short outline will be reported on some prediction methods based on selected correlations between elemental properties and structure formation. 

Principles of skeletal structure formation of Raney catalysts are discussed, first from the perspective of phase transformation by chemical leaching. Some ideas are then proposed for making new Raney catalysts. Rapid solidification and mechanical alloying (MA) are described as potential processes for preparing particulate precursors. A rotating-water-atomization (RWA) process developed by the author and co-workers is shown as an example of rapid solidification. 

Though many kinds of block structures have been recognized so far, we have described only the structural principle and typical examples of block structures. The mechanism of the shear structure formation, and the redox processes of these oxides are of interest in solid state chemistry, and detailed and comprehensive descriptions can be found in the literature. ... 

With this design, if a new structure format (e.g., CML) is added to the system, another version of the business method has to be added to the BusinessObject. This design obviously violates open-closed principles. Figure 2.5 shows a better design. 

Recent advances in molecular dynamics simulations enabled Levine et al. (20) to take modeling one step further, to the molecular level. They succeeded in simulating from first principles the structure formation of 100 carbon atom polyethylene during uniaxial extension, under a variety of conditions. Figure 14.9 shows the dynamics of extensional deformation below the melting point, beautifully indicating the dynamic development of orientation and order. 

With a decade of experience, I have brought together seven papers with a scope limited to self-assembly of peptides, but covering key issues for advancing materials research into product development. The patent literature activity is typically an indicator of commercial interest and application space. Chapter 1 covers in some detail, but without being comprehensive, what self-assembled peptides may bring in terms of material applications. Chapters 2 and 3 explain the underlying principles of peptide self-assembly and how experiment can be used to model the hierarchy of structure formation. Typically, the work on peptides requires a tailored molecular... 

One of the guiding principles underlying much of the physics in conventional polymers is that many macroscopic macromolecular properties, not least the structure formation, can be satisfactorily understood even when the details of single molecules are ignored [11]. As is discussed later in this review, this idea still remains relevant for the intermolecular self-organization of hairy-rod PFs and for their macroscopic alignment. However, much of the behavior seen in PFs (and virtually all other electronic polymers as well) is an excep-... 

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