Artículo
Molecular Design of Solvents: An Efficient Search Algorithm for Branched Molecules
Fecha de publicación:
02/2004
Editorial:
American Chemical Society
Revista:
Industrial & Engineering Chemical Research
ISSN:
0888-5885
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A fast generation and test algorithm is applied within a new approach for designing branched molecules with physical properties and molecular constraints. Computer-aided product design requires the generation of feasible compounds and the prediction of mixture and pure-component properties by group contribution methods. A desirable property of the molecular design procedure is the chemical stability/feasibility of the generated chemical structures. On the basis of the electronegativity of the group attachments, a new characterization of group combination properties and the corresponding feasibility criteria for computer-aided generation of branched structures are presented. A synthesis procedure and a strategy for reducing the size of the combinatorial synthesis problem are discussed. Finally, the corresponding step-by-step algorithm is described.
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Articulos(PLAPIQUI)
Articulos de PLANTA PILOTO DE INGENIERIA QUIMICA (I)
Articulos de PLANTA PILOTO DE INGENIERIA QUIMICA (I)
Citación
Cismondi Duarte, Martín; Brignole, Esteban Alberto; Molecular Design of Solvents: An Efficient Search Algorithm for Branched Molecules; American Chemical Society; Industrial & Engineering Chemical Research; 43; 3; 2-2004; 784-790
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