Interactions of Water and Quartz Surfaces外文学习材料.pdfVIP

1638 Langmuir 2009, 25, 1638-1644 Molecular Dynamics Studies of the Interactions of Water and Amino Acid Analogues with Quartz Surfaces Rebecca Notman* and Tiffany R. Walsh Department of Chemistry and Centre for Scientific Computing, Uni Versity of Warwick, CoVentry CV4 7AL, United Kingdom Recei Ved October 8, 2008. ReVised Manuscript ReceiVed NoVember 24, 2008 The interactions of silica surfaces with water and biomolecules are of considerable significance in bio- and nanotechnology and in geochemistry. An important goal in the fields of biomineralization and biomimetics is to fine-tune these interactions for the control, e.g., of assembly of materials at the nanoscale. Here we report molecular j j dynamics simulations of fully hydroxylated R-quartz (1010), (0001), and (0111) surfaces in explicit water. We also j present free energy estimates of adsorbing water and analogues of amino acid side chains onto the quartz (10 10) surface. We find that at least two layers of structured water form on the surface, which is driven by the formation of a strong hydrogen bond network at the interface. Interestingly, we find that the free energy change to move methane j (analogue of the