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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 109, 2011 - Issue 22
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Research Articles

Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces

Ritwik S. Kavathekar The SFI Strategic Research Cluster in Solar Energy Conversion, School of Chemical and Bioprocess Engineering
,
Niall J. English The SFI Strategic Research Cluster in Solar Energy Conversion, School of Chemical and Bioprocess Engineering; Centre for Synthesis and Chemical Biology University College Dublin, Belfield, Dublin 4, IrelandCorrespondence[email protected]
&
J.M.D. MacElroy The SFI Strategic Research Cluster in Solar Energy Conversion, School of Chemical and Bioprocess Engineering; Centre for Synthesis and Chemical Biology University College Dublin, Belfield, Dublin 4, Ireland
Pages 2645-2654 | Received 15 Aug 2011, Accepted 24 Sep 2011, Published online: 19 Oct 2011

Citations (27)

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Read on this site (4)

Mary T. Ajide, Dáire O’Carroll & Niall J. English. (2023) Structural, dynamical and dielectric properties of water in contact with TiO2 surfaces via molecular-dynamics simulations. Molecular Physics 121:19-20.
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Jose A. Martinez-Gonzalez, Niall J. English & Aoife A. Gowen. (2021) Molecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations. Molecular Simulation 47:8, pages 666-673.
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Joan Margineda & Niall J. English. (2020) Dynamical and structural properties of adsorbed water molecules at the TiO2 rutile-(110) surface: interfacial hydrogen bonding probed by ab-initio molecular dynamics. Molecular Physics 118:9-10.
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Niall J. English, Ritwik S. Kavathekar & J.M.D. MacElroy. (2012) Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfaces. Molecular Physics 110:23, pages 2919-2925.
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Articles from other publishers (23)

Lorenzo Agosta, Daniel Arismendi‐Arrieta, Mikhail Dzugutov & Kersti Hermansson. (2023) Origin of the Hydrophobic Behaviour of Hydrophilic CeO 2 . Angewandte Chemie International Edition 62:35.
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Lorenzo Agosta, Daniel Arismendi‐Arrieta, Mikhail Dzugutov & Kersti Hermansson. (2023) Origin of the Hydrophobic Behaviour of Hydrophilic CeO 2 . Angewandte Chemie 135:35.
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José Angel Martinez-Gonzalez, Prithwish K. Nandi, Niall J. English & Aoife Gowen. (2022) Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions. International Journal of Molecular Sciences 23:24, pages 15949.
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Stephanie J. Boyd, Dáire O’Carroll, Yogeshwaran Krishnan, Run Long & Niall J. English. (2022) Self-Diffusion of Individual Adsorbed Water Molecules at Rutile (110) and Anatase (101) TiO2 Interfaces from Molecular Dynamics. Crystals 12:3, pages 398.
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Zdenek Futera & Niall J. English. (2021) Water Breakup at Fe 2 O 3 –Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics . The Journal of Physical Chemistry Letters 12:29, pages 6818-6826.
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José A. Martínez-González, Prithwish K. Nandi, Niall J. English & Aoife A. Gowen. (2020) Infrared spectra and density of states at the interface between water and protein: Insights from classical molecular dynamics. Chemical Physics Letters 757, pages 137867.
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Joan Margineda & Niall J. English. (2020) Dynamical and structural properties of adsorbed water molecules at the TiO2 anatase-(1 0 1) surface: Importance of interfacial hydrogen-bond rearrangements. Chemical Physics Letters 743, pages 137164.
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Sriniv C. Mushnoori, Chong Leebyn & Dutt Meenakshi. (2019) Organization and Dynamics of Water on Titania Surfaces. MRS Advances 4:50, pages 2717-2726.
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Guobing Zhou, Chang Liu & Liangliang Huang. (2018) Molecular Dynamics Simulation of First-Adsorbed Water Layer at Titanium Dioxide Surfaces. Journal of Chemical & Engineering Data 63:7, pages 2420-2429.
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José A. Martinez-Gonzalez, Niall J. English & Aoife A. Gowen. (2017) Understanding the interface between silicon-based materials and water: Molecular-dynamics exploration of infrared spectra. AIP Advances 7:11.
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Lorenzo Agosta, Erik G. Brandt & Alexander P. Lyubartsev. (2017) Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics . The Journal of Chemical Physics 147:2.
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Zdenek Futera & Niall J. English. (2017) Exploring Rutile (110) and Anatase (101) TiO 2 Water Interfaces by Reactive Force-Field Simulations . The Journal of Physical Chemistry C 121:12, pages 6701-6711.
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Zdenek Futera & Niall J. English. (2016) Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces. The Journal of Chemical Physics 145:20.
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Zdenek Futera & Niall J. English. (2016) Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase-TiO 2 Surfaces . The Journal of Physical Chemistry C 120:35, pages 19603-19612.
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Lixia Sang, Yudong Zhang, Jun Wang, Yangbo Zhao & Yi-tung Chen. (2016) Correlation of the depletion layer with the Helmholtz layer in the anatase TiO 2 –H 2 O interface via molecular dynamics simulations . Physical Chemistry Chemical Physics 18:22, pages 15427-15435.
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Srinivas Mushnoori, Leebyn Chong & Meenakshi Dutt. (2016) Molecular dynamics study of water over Pt/TiO2 Surfaces. Materials Today: Proceedings 3:2, pages 513-517.
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Niall English. (2015) Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces. Crystals 6:1, pages 1.
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Somendra Nath Chakraborty & Niall J. English. (2015) Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights. The Journal of Chemical Physics 143:15.
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Hegoi Manzano, Engin Durgun, Iñigo López-Arbeloa & Jeffrey C. Grossman. (2015) Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations. ACS Applied Materials & Interfaces 7:27, pages 14726-14733.
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Mi-Hee Jung, Kyoung Chul Ko & Jin Yong Lee. (2014) Single Crystalline-Like TiO 2 Nanotube Fabrication with Dominant (001) Facets Using Poly(vinylpyrrolidone) for High Efficiency Solar Cells . The Journal of Physical Chemistry C 118:31, pages 17306-17317.
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Niall J. English, Mahfujur Rahman, Nitin Wadnerkar & J. M. D. MacElroy. (2014) Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study. Physical Chemistry Chemical Physics 16:28, pages 14445.
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Niall J. English. (2013) Dynamical properties of physically adsorbed water molecules at the TiO2 rutile-(110) surface. Chemical Physics Letters 583, pages 125-130.
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Ritwik S. Kavathekar, Niall J. English & J.M.D. MacElroy. (2012) Spatial distribution of adsorbed water layers at the TiO2 rutile and anatase interfaces. Chemical Physics Letters 554, pages 102-106.
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