Simulation of the interface between titanium oxide and amino acids in solution by first principles MD

Langel, Walter; Menken, Lars

doi:10.1016/s0039-6028(03)00723-4

Cited by 97 publications

(113 citation statements)

References 45 publications

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“…It can be associated with TiO 2 NPs through electrostatic attraction. Theoretical and experimental studies on the adsorption of various organic compounds onto TiO 2 indicate that the carboxyl and phenolic functional groups in NOM can bind to Ti or O atoms on the TiO 2 surface (Langel and Menken, 2003;Persson and Lunell, 2000;Roddick-Lanzilotta and McQuillan, 2000).…”

Section: Coagulation Kinetics Measurementsmentioning

confidence: 99%

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

Zhu

Wang

Keller

et al. 2014

Science of The Total Environment

196

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Section: Coagulation Kinetics Measurementsmentioning

confidence: 99%

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

Zhu

Wang

Keller

et al. 2014

Science of The Total Environment

196

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“…Several experimental and computational studies have focused on the fundamentals of recognition between titania and amino acids, [18][19][20][21][22][23][24][25] for which much (but not all -see the work of e.g. McQuillan and co-workers 18 ) of the experimental work has been done in vacuo, which is most probably not directly relevant to aqueous conditions.…”

Section: Introductionmentioning

confidence: 99%

Aqueous Peptide–TiO₂ Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

Sultan

Westcott

Hughes

et al. 2016

ACS Appl. Mater. Interfaces

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A major barrier to the systematic improvement of biomimetic peptide-mediated strategies for the controlled growth of inorganic nanomaterials in environmentally benign conditions lies in the lack of clear conceptual connections between the sequence of the peptide and its surface binding affinity, with binding being facilitated by non-covalent interactions. Peptide conformation, both in the adsorbed and non-adsorbed state, is the key relationship that connects peptide-materials binding with peptide sequence. Here, we combine experimental peptide-titania binding characterization with state-of-the-art conformational sampling via molecular simulations to elucidate these structure/binding relationships for two very different titania-binding peptide sequences. The two sequences (Ti-1: QPYLFATDSLIK and Ti-2:GHTHYHAVRTQT) differ in their overall hydropathy, yet via quartz-crystal microbalance measurements and predictions from molecular simulations, we show these sequences both support very similar, strong titania-binding affinities. Our molecular simulations reveal that the two sequences exhibit profoundly different modes of surface binding, with Ti-1 acting as an entropically-driven binder while Ti-2 behaves as an enthalpically-driven binder. The integrated approach presented here provides a rational basis for peptide sequence engineering to achieve the in-situ growth and organization of titania nanostructures in aqueous media and for the design of sequences suitable for a range of technological applications that involve the interface between titania and biomolecules.3

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“…On the theoretical plan, bulk, low index faces and adsorption studies have also been performed. In particular on the rutile (110) face where small molecules (H 2 O, CO, NH 3 …) [30][31][32][33][34], atomic ions (Na …) [35][36][37] or metallic atoms (Au, Cu, Ag…) [38][39][40] were sorbed.…”

Section: Introductionmentioning

confidence: 99%

Combined investigation of water sorption on TiO2 rutile (110) single crystal face: XPS vs. periodic DFT

et al. 2007

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XPS and periodic DFT calculations have been used to investigate water sorption on the TiO 2 rutile (110) face. Two sets of XPS spectra were collected on the TiO 2 (110) single crystal 2 clean and previously exposed to water: the first set with photoelectrons collected in a direction parallel to the normal to the surface; and the second set with the sample tilted by 70°, respectively. This tilting procedure promotes the signals from surface species and reveals that the first hydration layer is strongly coordinated to the surface and also that, despite the fact that the spectra were recorded under ultra-high vacuum, water molecules subsist in upper hydration layers. In addition, periodic DFT calculations were performed to investigate the water adsorption process to determine if molecular and/or dissociative adsorption takes place.The first step of the theoretical part was the optimisation of a dry surface model and then the investigation of water adsorption. The calculated molecular water adsorption energies are consistent with previously published experimental data and it appears that even though it is slightly less stable, the dissociative water sorption can also take place. This assumption was considered, in a second step, on a larger surface model where molecular and dissociated water molecules were adsorbed together with different ratio. It was found that, due to hydrogen bonding stabilisation, molecular and dissociated water molecules can coexist on the surface if the ratio of dissociated water molecules is less than ≈ 33 %. These results are consistent with previous experimental works giving a 10-25 % range.

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Simulation of the interface between titanium oxide and amino acids in solution by first principles MD

Cited by 97 publications

References 45 publications

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

Aqueous Peptide–TiO₂ Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

Combined investigation of water sorption on TiO2 rutile (110) single crystal face: XPS vs. periodic DFT

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Simulation of the interface between titanium oxide and amino acids in solution by first principles MD

Cited by 97 publications

References 45 publications

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

The effect of humic acid on the aggregation of titanium dioxide nanoparticles under different pH and ionic strengths

Aqueous Peptide–TiO2 Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

Combined investigation of water sorption on TiO2 rutile (110) single crystal face: XPS vs. periodic DFT

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Product

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About

Aqueous Peptide–TiO₂ Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms