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Titre du document / Document title

Computer simulation of the absorption of CO2 molecules by water cluster. 2. The microstructure

Auteur(s) / Author(s)

GALASHEV A. E. (1) ; RAKHMANOVA O. R. (1) ; CHUKANOV V. N. (1) ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

(1) Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, Yekaterinburg, 620219, RUSSIE, FEDERATION DE

Résumé / Abstract

The simulation of the absorption of CO2 molecules by the (H2O)10 cluster is performed by the molecular dynamics method using the modified TIP4P model of water. The detailed structure of (CO2)i(H2O)10 clusters (0 ≤ i ≤ 11) is analyzed by the statistic geometry method based on the construction of the Voronoi polyhedra. The obtained distributions of the geometric elements of polyhedra indicate the significant changes in the structure of a cluster after the absorption of one CO2 molecule. Only polyhedra characterizing the structure of unstable water clusters that absorbed six or seven CO2 molecules demonstrate a nonsphericity close to the ideal tetrahedron. Linear CO2 molecule tends to be oriented in a cluster so that the average angle formed by this molecule and permanent dipole moments of water molecules would be equal to about 30°.

Revue / Journal Title

Colloid journal    ISSN  1563-1702 

Source / Source

2005, vol. 67, no3, pp. 278-284 [7 page(s) (article)] (16 ref.)

Langue / Language

Anglais

Editeur / Publisher

Springer, New York, NY, ETATS-UNIS  (199?) (Revue)

Mots-clés anglais / English Keywords

Dipole moment

;

Linear molecule

;

Distribution

;

Geometry

;

Structure

;

Models

;

Molecular dynamics method

;

Microstructure

;

Water

;

Computer simulation

;

Mots-clés français / French Keywords

Moment dipolaire

;

Molécule linéaire

;

Distribution

;

Géométrie

;

Structure

;

Modèle

;

Méthode dynamique moléculaire

;

Microstructure

;

Eau

;

Simulation ordinateur

;

Mots-clés espagnols / Spanish Keywords

Momento dipolar

;

Molécula lineal

;

Distribución

;

Geometría

;

Estructura

;

Modelo

;

Método dinámico molecular

;

Microestructura

;

Agua

;

Simulación computadora

;

Localisation / Location

INIST-CNRS, Cote INIST : 1166, 35400013840526.0040

Nº notice refdoc (ud4) : 17011991



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