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Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
This content has been downloaded from IOPscience. Please scroll down to see the full text. 2014 J. Phys.: Condens. Matter 26 240301 (http://iopscience.iop.org/0953-8984/26/24/240301) View the table of contents for this issue, or go to the journal homepage for more Download details: IP Address: 80.82.77.83 This content was downloaded on 16/06/2017 at 21:08 Please note that terms and conditions apply.
You may also be interested in: Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations Marie-Pierre Gaigeot and Marialore Sulpizi Oxide/water interfaces: how the surface chemistry modifies interfacial water properties Marie-Pierre Gaigeot, Michiel Sprik and Marialore Sulpizi Classical density functional theory methods in soft and hard matter Mikko Haataja, László Gránásy and Hartmut Löwen Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfaces K Miyazawa, M Watkins, A L Shluger et al. Knots in soft condensed matter Ivan Coluzza, Sophie E Jackson, Cristian Micheletti et al. Functionalized Liquid–Liquid Interfaces Hubert Girault, Alexei A Kornyshev, Charles W Monroe et al. Effect of cation symmetry on the organization of ionic liquids near a charged mica surface Rajdeep Singh Payal and Sundaram Balasubramanian
Journal of Physics: Condensed Matter J. Phys.: Condens. Matter 26 (2014) 240301 (2pp)
doi:10.1088/0953-8984/26/24/240301
Preface
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations Guest Editors
M-P Gaigeot
LAMBE UMR8587, Université d’Evry val d’Essonne, Paris, France and Institut Universitaire de France, Paris, France E-mail: [email protected]
M Sulpizi
Physics Department, Johannes-Gutenberg University, 55122 Mainz, Germany E-mail: [email protected]
In June 2013, we organized the second CECAM workshop on ‘Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations’, where experimentalists and theoreticians were brought together to foster synergetic discussions. There were 21 speakers invited and a total of 52 participants joined the meeting, participating in lively discussions. The 2013 workshop followed on from the first CECAM workshop in 2011; the special issue resulting from this is available online1. We repeat here our association with the Journal of Physics: Condensed Matter, and have the pleasure of being guest editors of this new special issue. We present both computational and experimental contributions that share the common goal of probing the molecular-scale behaviour of both liquids (water is the most common liquid at interfaces) and solids at liquid–solid interfaces, providing microscopic knowledge of the interface structure, dynamics and chemical reactivity. Interfacial phenomena at solid-water interfaces play important roles in a wide range of natural and industrial processes. At the microscopic level, it is well established that solids and liquids influence their respective structural and chemical properties. In many conditions and environments, ions are present at the interface and thus play key roles in introducing perturbations to the near solid-water interface. Ions are indeed an essential component of physiological solutions as well as of the geochemical environment, and they are present at the interfaces in technological applications. Once at the interface, ions may bind to the solid surface, localize in the topmost adsorbed layer, or diffuse within the interface and up to the bulk water. The influence of ions on the interfacial structural and dynamical properties was a central topic in the presentations and discussions of the workshop, and it is in turn a central topic shared by several of the papers in this special issue. From an experimental point of view, interface selective vibrational spectroscopy, such as nonlinear second harmonic generation (SHG) spectroscopy and sum frequency generation (SFG) spectroscopy techniques, currently play a central role in addressing liquid structural properties. The wealth of information given by these advanced spectroscopic methods calls for theoretical calculations which would provide the underlying atomistic picture and microscopic origin of the interfacial special order and reactivity that occur at interfaces. In the computational community, first principles molecular dynamics simulations of solid–liquid interfaces are emerging as an important tool. These simulations do not require force field parameterization and do not suffer from transferability issues, and can therefore address heterogeneous environments, including the full electronic structure of both solids and liquids. The nanometer size scale is now within reach of first principles simulations (almost routinely), while spectroscopic time-resolved techniques provide a meeting point between simulations and experiments in the (sub)picosecond time scale. To go beyond these size- and time-scales, multi-scaling approaches are essential in the modelling of solid–liquid interfaces and accurate force-field based simulations are necessary. Most of the papers in this special issue focus on mineral-water interfaces, with an interest in quartz, amorphous silica, titania, and apatite. In three papers the neat solid-water interface is considered and the relevance of the surface chemistry to the water structure and ordering is highlighted. In particular, in the paper by Cimas et al [1] the structure of water on an amorphous model of a silica surface is investigated for the first time with density functional theory-based molecular dynamics (MD) simulations. A local order in the global disorder 1
iopscience.iop.org/0953-8984/24/12
0953-8984/14/240301+2$33.00
© 2014 IOP Publishing Ltd Printed in the UK
Preface
J. Phys.: Condens. Matter 26 (2014) 240301
is found which roots into the specific silanol chemistry at the interface. In the paper by Ohto et al [2] the impact of the solid surface polarity is addressed and its significant impact on the dynamics of water molecules near the TiO2 surfaces is investigated. The paper by Corradini et al [3] is one example of first principles-based force field developments and applications of complex lithium fluorite interfaces. The paper by Heinz [4] reviews successful developments of atomistic force fields, including surface chemistry and specific details such as pH for applications in classical MD simulations with a particular focus on metal nanostructures, silica, and apatite surfaces in solution. In the paper by Selmani et al [5] the influence of ions on surface and the zeta potentials of silver halide single crystals is investigated. In particular, the involvement of water-ions on the interfacial equilibria is addressed. The SHG measurements from the work by Azam et al [6] provide insights into the rationalization of the influence of alkali chlorides and sodium and potassium halides on surface acidity in the case of a silica-water interface. First principles MD simulations by DelloStritto et al [7] also address the influence of ions on the local hydrogen bond network at the interface, and especially how this can affect dissolution rates at quartz-water interfaces. The paper by Cheng and Sprik [8] provides novel insights into the field of computational electrochemistry. A fully atomistic first principles model of a compact electric double layer at the rutile TiO2-water interface is presented. Interface capacitances are calculated for ions located in the inner- and outer-spheres, and the relevance to real systems is discussed in relation to modelled approximations. We are very grateful to all participants and speakers at the CECAM workshop for making this event successful and lively, and for many fruitful discussions. We would like to thank all the authors for their contributions to this special issue of Journal of Physics: Condensed Matter, and we hope that readers will enjoy this collection of papers and find further motivation to investigate and understand the complex phenomena occurring at interfaces. References [1] Cimas A, Tielens F, Sulpizi M, Gaigeot M-P and Costa D 2014 J. Phys.: Condens. Matter 26 244106 [2] Ohto T, Mishra A, Yoshimune S, Nakamura H, Bonn M and Nagata Y 2014 J. Phys.: Condens. Matter 26 244102 [3] Corradini D, Marrocchelli D, Madden P A and Salanne M 2014 J. Phys.: Condens. Matter 26 244103 [4] Heinz H 2014 J. Phys.: Condens. Matter 26 244105 [5] Selmani A, Lützenkirchen J, Kallay N and Preočanin T 2014 J. Phys.: Condens. Matter 26 244104 [6] Azam Md S, Darlington A and Gibbs-Davis J M 2014 J. Phys.: Condens. Matter 26 244107 [7] DelloStritto M J, Kubicki J and Sofo J O 2014 J. Phys.: Condens. Matter 26 244101 [8] Cheng J and Sprik M 2014 J. Phys.: Condens. Matter 26 244108
2
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About
Contact us
My IOPscience
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
This content has been downloaded from IOPscience. Please scroll down to see the full text. 2014 J. Phys.: Condens. Matter 26 240301 (http://iopscience.iop.org/0953-8984/26/24/240301) View the table of contents for this issue, or go to the journal homepage for more Download details: IP Address: 80.82.77.83 This content was downloaded on 16/06/2017 at 21:08 Please note that terms and conditions apply.
You may also be interested in: Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations Marie-Pierre Gaigeot and Marialore Sulpizi Oxide/water interfaces: how the surface chemistry modifies interfacial water properties Marie-Pierre Gaigeot, Michiel Sprik and Marialore Sulpizi Classical density functional theory methods in soft and hard matter Mikko Haataja, László Gránásy and Hartmut Löwen Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfaces K Miyazawa, M Watkins, A L Shluger et al. Knots in soft condensed matter Ivan Coluzza, Sophie E Jackson, Cristian Micheletti et al. Functionalized Liquid–Liquid Interfaces Hubert Girault, Alexei A Kornyshev, Charles W Monroe et al. Effect of cation symmetry on the organization of ionic liquids near a charged mica surface Rajdeep Singh Payal and Sundaram Balasubramanian
Journal of Physics: Condensed Matter J. Phys.: Condens. Matter 26 (2014) 240301 (2pp)
doi:10.1088/0953-8984/26/24/240301
Preface
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations Guest Editors
M-P Gaigeot
LAMBE UMR8587, Université d’Evry val d’Essonne, Paris, France and Institut Universitaire de France, Paris, France E-mail: [email protected]
M Sulpizi
Physics Department, Johannes-Gutenberg University, 55122 Mainz, Germany E-mail: [email protected]
In June 2013, we organized the second CECAM workshop on ‘Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations’, where experimentalists and theoreticians were brought together to foster synergetic discussions. There were 21 speakers invited and a total of 52 participants joined the meeting, participating in lively discussions. The 2013 workshop followed on from the first CECAM workshop in 2011; the special issue resulting from this is available online1. We repeat here our association with the Journal of Physics: Condensed Matter, and have the pleasure of being guest editors of this new special issue. We present both computational and experimental contributions that share the common goal of probing the molecular-scale behaviour of both liquids (water is the most common liquid at interfaces) and solids at liquid–solid interfaces, providing microscopic knowledge of the interface structure, dynamics and chemical reactivity. Interfacial phenomena at solid-water interfaces play important roles in a wide range of natural and industrial processes. At the microscopic level, it is well established that solids and liquids influence their respective structural and chemical properties. In many conditions and environments, ions are present at the interface and thus play key roles in introducing perturbations to the near solid-water interface. Ions are indeed an essential component of physiological solutions as well as of the geochemical environment, and they are present at the interfaces in technological applications. Once at the interface, ions may bind to the solid surface, localize in the topmost adsorbed layer, or diffuse within the interface and up to the bulk water. The influence of ions on the interfacial structural and dynamical properties was a central topic in the presentations and discussions of the workshop, and it is in turn a central topic shared by several of the papers in this special issue. From an experimental point of view, interface selective vibrational spectroscopy, such as nonlinear second harmonic generation (SHG) spectroscopy and sum frequency generation (SFG) spectroscopy techniques, currently play a central role in addressing liquid structural properties. The wealth of information given by these advanced spectroscopic methods calls for theoretical calculations which would provide the underlying atomistic picture and microscopic origin of the interfacial special order and reactivity that occur at interfaces. In the computational community, first principles molecular dynamics simulations of solid–liquid interfaces are emerging as an important tool. These simulations do not require force field parameterization and do not suffer from transferability issues, and can therefore address heterogeneous environments, including the full electronic structure of both solids and liquids. The nanometer size scale is now within reach of first principles simulations (almost routinely), while spectroscopic time-resolved techniques provide a meeting point between simulations and experiments in the (sub)picosecond time scale. To go beyond these size- and time-scales, multi-scaling approaches are essential in the modelling of solid–liquid interfaces and accurate force-field based simulations are necessary. Most of the papers in this special issue focus on mineral-water interfaces, with an interest in quartz, amorphous silica, titania, and apatite. In three papers the neat solid-water interface is considered and the relevance of the surface chemistry to the water structure and ordering is highlighted. In particular, in the paper by Cimas et al [1] the structure of water on an amorphous model of a silica surface is investigated for the first time with density functional theory-based molecular dynamics (MD) simulations. A local order in the global disorder 1
iopscience.iop.org/0953-8984/24/12
0953-8984/14/240301+2$33.00
© 2014 IOP Publishing Ltd Printed in the UK
Preface
J. Phys.: Condens. Matter 26 (2014) 240301
is found which roots into the specific silanol chemistry at the interface. In the paper by Ohto et al [2] the impact of the solid surface polarity is addressed and its significant impact on the dynamics of water molecules near the TiO2 surfaces is investigated. The paper by Corradini et al [3] is one example of first principles-based force field developments and applications of complex lithium fluorite interfaces. The paper by Heinz [4] reviews successful developments of atomistic force fields, including surface chemistry and specific details such as pH for applications in classical MD simulations with a particular focus on metal nanostructures, silica, and apatite surfaces in solution. In the paper by Selmani et al [5] the influence of ions on surface and the zeta potentials of silver halide single crystals is investigated. In particular, the involvement of water-ions on the interfacial equilibria is addressed. The SHG measurements from the work by Azam et al [6] provide insights into the rationalization of the influence of alkali chlorides and sodium and potassium halides on surface acidity in the case of a silica-water interface. First principles MD simulations by DelloStritto et al [7] also address the influence of ions on the local hydrogen bond network at the interface, and especially how this can affect dissolution rates at quartz-water interfaces. The paper by Cheng and Sprik [8] provides novel insights into the field of computational electrochemistry. A fully atomistic first principles model of a compact electric double layer at the rutile TiO2-water interface is presented. Interface capacitances are calculated for ions located in the inner- and outer-spheres, and the relevance to real systems is discussed in relation to modelled approximations. We are very grateful to all participants and speakers at the CECAM workshop for making this event successful and lively, and for many fruitful discussions. We would like to thank all the authors for their contributions to this special issue of Journal of Physics: Condensed Matter, and we hope that readers will enjoy this collection of papers and find further motivation to investigate and understand the complex phenomena occurring at interfaces. References [1] Cimas A, Tielens F, Sulpizi M, Gaigeot M-P and Costa D 2014 J. Phys.: Condens. Matter 26 244106 [2] Ohto T, Mishra A, Yoshimune S, Nakamura H, Bonn M and Nagata Y 2014 J. Phys.: Condens. Matter 26 244102 [3] Corradini D, Marrocchelli D, Madden P A and Salanne M 2014 J. Phys.: Condens. Matter 26 244103 [4] Heinz H 2014 J. Phys.: Condens. Matter 26 244105 [5] Selmani A, Lützenkirchen J, Kallay N and Preočanin T 2014 J. Phys.: Condens. Matter 26 244104 [6] Azam Md S, Darlington A and Gibbs-Davis J M 2014 J. Phys.: Condens. Matter 26 244107 [7] DelloStritto M J, Kubicki J and Sofo J O 2014 J. Phys.: Condens. Matter 26 244101 [8] Cheng J and Sprik M 2014 J. Phys.: Condens. Matter 26 244108
2
