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Investigation of the Role of Polysaccharide in the Dolomite Growth at Low Temperature by Using Atomistic Simulations.
Shen, Zhizhang; Szlufarska, Izabela; Brown, Philip E; Xu, Huifang.
Afiliación
  • Shen Z; NASA Astrobiology Institute, Department of Geoscience, ‡Department of Materials Science and Engineering, and §Materials Science Program, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
  • Szlufarska I; NASA Astrobiology Institute, Department of Geoscience, ‡Department of Materials Science and Engineering, and §Materials Science Program, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
  • Brown PE; NASA Astrobiology Institute, Department of Geoscience, ‡Department of Materials Science and Engineering, and §Materials Science Program, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
  • Xu H; NASA Astrobiology Institute, Department of Geoscience, ‡Department of Materials Science and Engineering, and §Materials Science Program, University of Wisconsin-Madison , Madison, Wisconsin 53706, United States.
Langmuir ; 31(38): 10435-42, 2015 Sep 29.
Article en En | MEDLINE | ID: mdl-26334253
Dehydration of water from surface Mg(2+) is most likely the rate-limiting step in the dolomite growth at low temperature. Here, we investigate the role of polysaccharide in this step using classical molecular dynamics (MD) calculations. Free energy (potential of mean force, PMF) calculations have been performed for water molecules leaving the first two hydration layers above the dolomite (104) surface under the following three conditions: without catalyst, with monosaccharide (mannose), and with oligosaccharide (three units of mannose). MD simulations reveal that there is no obvious effect of monosaccharide in lowering the dehydration barrier for surface Mg(2+). However, we found that there are metastable configurations of oligosaccharide, which can decrease the dehydration barrier of surface Mg(2+) by about 0.7-1.1 kcal/mol. In these configurations, the molecule lies relatively flat on the surface and forms a bridge shape. The hydrophobic space near the surface created by the nonpolar -CH groups of the oligosaccharide in the bridge conformation is the reason for the observed reduction of dehydration barrier.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Polisacáridos / Temperatura / Simulación de Dinámica Molecular Idioma: En Revista: Langmuir Asunto de la revista: QUIMICA Año: 2015 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Polisacáridos / Temperatura / Simulación de Dinámica Molecular Idioma: En Revista: Langmuir Asunto de la revista: QUIMICA Año: 2015 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos