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Reactive molecular dynamics (MD) is used to simulate the equilibrium process of water confined between two fully hydroxylated α-quartz (001) surfaces with separation distances from 7 to 20 Å. Effect of different patterns of interfacial hydrogen bonds on the structure and dynamics of confined water is investigated. Density profiles, radial distribution functions, number of interfacial hydrogen bonds, and mean square displacements are calculated. The α-quartz (001) surface is cut from an α-quartz crystal at a certain depth to construct a surface with geminal silanols after being fully hydroxylated. The silanol groups on the surface are treated in two different ways in the MD simulations. One of the silanol groups are treated as to be fixed, and the other one is treated as no constraint for the movement of surface silanols. Our results show that different patterns of hydrogen bonds are formed at the interface between SiO2 surface and water. For the fixed silanol surface there is one type of strong hydrogen bonds interacting between the oxygen atoms of water and the hydrogen atoms of surface silanols, leading to the dipole moment of water molecules pointing out from the surface. For the movable silanol surface there are two types of strong hydrogen bonds formed at the interface. One is between the oxygen atoms of water and the hydrogen atoms of surface silanols, and the other is between the oxygen atoms of surface silanols and the hydrogen atoms of water. The number of hydrogen bonds of the first type is much less than those of the second type, leading to the dipole moment of water molecules pointing to the surface. Moreover, the total number of interfacial hydrogen bonds formed on the fixed silanol surfaces is larger than that on the movable silanol surfaces. The density profiles of the confined water indicate the formation of a strong layering of water in the vicinity of the fixed silanol surface, and the water layer is also more ordered with an ice-like structure, as compared with a dense water layer with a liquid-like structure in the case of movable silanol surfaces. Thus the mean square displacements of confined water show that, as compared with interfacial hydrogen bonds formed on the fixed silanol surfaces, the weaker and the lesser interfacial hydrogen bonds formed on the movable silanol surfaces may be responsible for more intense movement of confined water between the movable silanol surfaces. Our simulation suggests that the different pattern of interfacial hydrogen bonds could signifiantly affect the structure and dynamic behaviors of the confined water between two fully hydroxylated silica surfaces.
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Keywords:
- confined water /
- interfacial hydrogen bonds /
- quartz crystal /
- molecular dynamics simulation
[1] He J X, Lu H J, Liu Y, Wu F M, Nie X C, Zhou X Y, Chen Y Y 2012 Chin. Phys. B 21 054703
[2] Stanley H E 2009 Z. Phys. Chem. 223 939
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[5] Vogler E A 1998 Adv. Colloid Interface Sci. 74 69
[6] Wang Y, Zhao Y J, Huang J P 2012 Chin. Phys. B 21 076102
[7] Papakonstantinou P, Vainos N A, Fotakis C 1999 Appl. Surf. Sci. 151 159
[8] Asay D B, Kim S H 2006 J. Chem. Phys. 124 174712
[9] Zamora R R M, Sanchez C M, Freire F L, Prioli R 2004 Phys. Status Solidi A 201 850
[10] Sirghi L 2003 Appl. Phys. Lett. 82 3755
[11] Qian L M, Tian F, Xiao X D 2003 Tribol. Lett. 15 169
[12] Lee S H, Rossky P J 1994 J. Chem. Phys. 100 3334
[13] Notman R, Walsh T R 2009 Langmuir 25 1638
[14] Bonnaud P A, Coasne B, Pellenq R J M 2010 J. Phys-Condens. Mat. 22 284110
[15] Argyris D, Cole D R, Striolo A 2009 Langmuir 25 8025
[16] Argyris D, Tummala N R, Striolo A, Cole D R 2008 J. Phys. Chem. C 112 13587
[17] Musso F, Mignon P, Ugliengo P, Sodupe M 2012 Phys. Chem. Chem. Phys. 14 10507
[18] Cimas A, Tielens F, Sulpizi M, Gaigeot M P, Costa D 2014 J. Phys-Condens. Mat. 26 244106
[19] Landmesser H, Kosslick H, Storek W, Fricke R 1997 Solid State Ionics 101 271
[20] Puibasset J, Pellenq R J M 2005 J. Chem. Phys. 122 094704
[21] Coasne B, Pellenq R J 2004 J. Chem. Phys. 120 2913
[22] Humphrey W, Dalke A, Schulten K 1996 J. Mol. Graph. Model. 14 33
[23] Fogarty J C, Aktulga H M, Grama A Y, van Duin A C, Pandit S A 2010 J. Chem. Phys. 132 174704
[24] Plimpton S 1995 J. Comput. Phys. 117 1
[25] Soper A K 1994 J. Chem. Phys. 101 6888
[26] Clough S A, Beers Y, Klein G P, Rothman L S 1973 J. Chem. Phys. 59 2254
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[1] He J X, Lu H J, Liu Y, Wu F M, Nie X C, Zhou X Y, Chen Y Y 2012 Chin. Phys. B 21 054703
[2] Stanley H E 2009 Z. Phys. Chem. 223 939
[3] Verdaguer A, Sacha G M, Bluhm H, Salmeron M 2006 Chem. Rev. 106 1478
[4] Alba S C, Coasne B, Dosseh G, Dudziak G, Gubbins K E, Radhakrishnan R, Sliwinska B M 2006 J. Phys-Condens. Mat. 18 R15
[5] Vogler E A 1998 Adv. Colloid Interface Sci. 74 69
[6] Wang Y, Zhao Y J, Huang J P 2012 Chin. Phys. B 21 076102
[7] Papakonstantinou P, Vainos N A, Fotakis C 1999 Appl. Surf. Sci. 151 159
[8] Asay D B, Kim S H 2006 J. Chem. Phys. 124 174712
[9] Zamora R R M, Sanchez C M, Freire F L, Prioli R 2004 Phys. Status Solidi A 201 850
[10] Sirghi L 2003 Appl. Phys. Lett. 82 3755
[11] Qian L M, Tian F, Xiao X D 2003 Tribol. Lett. 15 169
[12] Lee S H, Rossky P J 1994 J. Chem. Phys. 100 3334
[13] Notman R, Walsh T R 2009 Langmuir 25 1638
[14] Bonnaud P A, Coasne B, Pellenq R J M 2010 J. Phys-Condens. Mat. 22 284110
[15] Argyris D, Cole D R, Striolo A 2009 Langmuir 25 8025
[16] Argyris D, Tummala N R, Striolo A, Cole D R 2008 J. Phys. Chem. C 112 13587
[17] Musso F, Mignon P, Ugliengo P, Sodupe M 2012 Phys. Chem. Chem. Phys. 14 10507
[18] Cimas A, Tielens F, Sulpizi M, Gaigeot M P, Costa D 2014 J. Phys-Condens. Mat. 26 244106
[19] Landmesser H, Kosslick H, Storek W, Fricke R 1997 Solid State Ionics 101 271
[20] Puibasset J, Pellenq R J M 2005 J. Chem. Phys. 122 094704
[21] Coasne B, Pellenq R J 2004 J. Chem. Phys. 120 2913
[22] Humphrey W, Dalke A, Schulten K 1996 J. Mol. Graph. Model. 14 33
[23] Fogarty J C, Aktulga H M, Grama A Y, van Duin A C, Pandit S A 2010 J. Chem. Phys. 132 174704
[24] Plimpton S 1995 J. Comput. Phys. 117 1
[25] Soper A K 1994 J. Chem. Phys. 101 6888
[26] Clough S A, Beers Y, Klein G P, Rothman L S 1973 J. Chem. Phys. 59 2254
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