Molecular Dynamics and Neutron Scattering Study of Glucose Solutions Confined in MCM-41

详细信息    查看全文

• 作者：Adrien Lerbret ; G茅rald Lelong ; Philip E. Mason ; Marie-Louise Saboungi ; John W. Brady
• 刊名：Journal of Physical Chemistry B
• 出版年：2011
• 出版时间：February 10, 2011
• 年：2011
• 卷：115
• 期：5
• 页码：910-918
• 全文大小：1088K
• 年卷期：v.115,no.5(February 10, 2011)
• ISSN：1520-5207

文摘

Glucose aqueous solutions confined in MCM-41 cylindrical pores of diameter 3.2 nm have been studied by molecular dynamics (MD) simulations and quasielastic neutron scattering (QENS). MD simulations reveal a strong preferential interaction of glucose molecules with the silica walls, which induces significant concentration gradients within the pore. The influence of glucose on the structural and dynamical properties of water strongly depends on the region of the pore considered. The distortion of the hydrogen bond network (HBN) and of the tetrahedral organization of interfacial water molecules induced by silica is much stronger than that induced by glucose molecules. The interfacial glucose molecules diffuse about 1 order of magnitude slower than those in the core region. Differences in affinities for silica of the different species in confined hydrogen-bonded mixtures induce significant structural and dynamical heterogeneities not present in bulk solutions.