Simulation of the interface of (100) rutile with aqueous ionic solution

Köppen, Susan; Langel, Walter

doi:10.1016/j.susc.2006.02.042

Cited by 50 publications

(59 citation statements)

References 26 publications

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“…Electrolyte ions can only occupy stepwise positions between aligned layers of water molecules near the surface. This picture is supported by molecular dynamics [55], force measurements [56] and spectroscopic information showing a decaying ordering of water with distance from the surface [57][58][59], equivalent to about 2-3 layers of water molecules [37]. The proposed double layer model, including a Stern layer between the minimum distance of approach of electrolyte ions and the DDL, is known as an extended Stern (ES) layer model [60].…”

Section: Primary Charge and Double Layer Modelmentioning

confidence: 82%

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

Stachowicz

Hiemstra

Riemsdijk

2008

Journal of Colloid and Interface Science

255

183

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Section: Primary Charge and Double Layer Modelmentioning

confidence: 82%

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

Stachowicz

Hiemstra

Riemsdijk

2008

Journal of Colloid and Interface Science

255

183

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“…3). A series of measurements (Pashley and Israelachvili, 1984;Fenter and Sturchio, 2004;Catalano et al, 2006) and calculations (Predota et al, 2004;Koppen and Langel, 2006) have shown that the water molecules near a flat mineral surface are usually ordered in several layers. Currently, we assume that water structuring will also be present around Fh nanoparticles.…”

Section: Double Layer Modelmentioning

confidence: 99%

A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

Hiemstra

Riemsdijk

2009

Geochimica et Cosmochimica Acta

237

216

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“…Other simulations of the TiO 2 /water interface combined force field parameters from solid (TiO 2 ) and liquid (water) state, in which case solid bulk atoms had to be fixed to keep the bulk structure of TiO 2 intact. 22 More complex TiO 2 force fields offer the possibility to model surface reactions 23 and adsorption 24 but at the cost of nonstandard functional forms or multibody potentials that may have limited transferability.…”

Section: ■ Introductionmentioning

confidence: 99%

Systematic Optimization of a Force Field for Classical Simulations of TiO₂–Water Interfaces

Brandt

Lyubartsev

2015

J. Phys. Chem. C

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Atomistic force field parameters were developed for the TiO 2 −water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption enthalpy). Optimized force field parameters were determined for the two cases where TiO 2 was modeled with or without covalent bonding. The nonbonded TiO 2 model can be used to simulate different TiO 2 phases, while the bonded TiO 2 model is particularly useful for simulations of nanosized TiO 2 and biomatter, including protein− surface and nanoparticle−biomembrane simulations. The procedure is easily generalized to parametrize interactions between other inorganic surfaces and biomolecules. ■ INTRODUCTIONBiomolecules interacting with inorganic objects are fundamental in nanobiotechnological applications such as surfaceattached biomolecules for target delivery of drug molecules, 1 protein adsorption to medical implants, 2 protein−nanoparticle interactions 3 and, not least, to understand the molecular mechanisms of nanotoxicity. 4 The contact points between inorganic surfaces and biomatter (the nanobio interface 5 ) can be tracked with experimental techniques like dynamic light scattering (DLS), 6−8 chromatography 9,10 and/or spectroscopy, 11,12 but only by indirect measurements.On the other hand, computer simulations can in principle be used to directly calculate interactions at the nanobio interface, covering system sizes ∼1000 Å and time scales ∼1000 ns. These windows are highly relevant when modeling the nanobio interface, but outside the realm of quantum mechanics. This calls for "classical" models with atomistic or semiatomistic (atoms being grouped into effective interaction centers) representations in computer simulations of nanobio interactions, parametrized to reproduce properties relevant to the nanobio interface. Substantial effort has been invested during the last decades to develop classical molecular models for biomolecules (proteins, lipids, nucleic acids, carbohydrates, etc.), but there has been no comparable endeavor to include inorganic materials into the models. The state of classical models aimed to describe the nanobio interface remains underdeveloped, largely because of the difficulties involved with representing the electronic structure of the inorganic material by interacting point particles. The present work is an attempt to close this modeling gap by developing atomistic force field parameters for the TiO 2 −water interface. We use an automated algorithm that is extended to accept arbitrary experimental data as targets in the parameter fitting. The method can easily be generalized to develop force field parameters for other inorganic surfaces and biomolecules. In an accompanying paper, 13 we use the optimized force field parameters to address the other long-standing problem in nanobio simulationsaccurate sampling of biomolecules near inorganic surfacesand to compute binding free energies of amino acid side chain analogues and a peptide to the TiO 2 surface.T...

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Simulation of the interface of (100) rutile with aqueous ionic solution

Cited by 50 publications

References 26 publications

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

Systematic Optimization of a Force Field for Classical Simulations of TiO₂–Water Interfaces

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Simulation of the interface of (100) rutile with aqueous ionic solution

Cited by 50 publications

References 26 publications

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

Multi-competitive interaction of As(III) and As(V) oxyanions with Ca2+, Mg2+, PO3−4, and CO2−3 ions on goethite

A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

Systematic Optimization of a Force Field for Classical Simulations of TiO2–Water Interfaces

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Systematic Optimization of a Force Field for Classical Simulations of TiO₂–Water Interfaces