Atomistic modelling of adsorption and segregation at inorganic solid interfaces

Jeremy P Allen, Wojciech Gren, M Molinari, Corinne Arrouvel, F Maglia, Stephen C Parker, Publishing Francis (Editor)

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Recent work using atomistic simulations on a number of different oxide and mineral interfaces is described. Static simulation techniques have been applied to gadolinium doped ceria grain boundaries and show that there is marked variation in oxygen vacancy and dopant segregation with depth and orientation of a number of tilt boundaries. These methods have also been used to model the carbonation of magnesium and calcium hydroxide surfaces and predict that the calcium hydroxide is more reactive, particularly {101} and {102} surfaces. Another important interface studied is the solid-water interface and we report a number of recent molecular dynamics simulations which show how the water ordering is affected by structure and composition. These include showing that calcium oxide-water interfaces show a range of water ordering including the appearance of ice-like structures, and on carbonation the water structure is totally disrupted. Simulations on the water ordering at silica-water interfaces predict that {11.0} quartz surfaces are more hydrophobic than {10.0} leading in turn to a preference for organic adsorption on {11.0}, while preliminary results for a siliceous porous surface suggest that the water structure influences the transport properties at the surface, particularly by extremes of pH.
Original languageEnglish
Pages (from-to)584-608
Number of pages25
JournalMolecular Simulation
Volume35
Issue number7
DOIs
Publication statusPublished - 2009
EventCCP5 Annual Conference on Surfaces and Interfaces - London, ENGLAND
Duration: 1 Jan 2009 → …

Fingerprint

Segregation
Adsorption
Water
adsorption
Modeling
water
Calcium
Calcium Hydroxide
Hydrated lime
Carbonation
hydroxides
Oxides
calcium
Magnesium Hydroxide
simulation
Predict
Atomistic Simulation
Quartz
Gadolinium
Magnesium

Keywords

  • calcium oxide
  • quartz
  • Energy minimisation
  • calcium hydroxide
  • molecular dynamics
  • ceria
  • LTA

Cite this

Allen, J. P., Gren, W., Molinari, M., Arrouvel, C., Maglia, F., Parker, S. C., & Francis, P. (Ed.) (2009). Atomistic modelling of adsorption and segregation at inorganic solid interfaces. Molecular Simulation, 35(7), 584-608. https://doi.org/10.1080/08927020902774570

Atomistic modelling of adsorption and segregation at inorganic solid interfaces. / Allen, Jeremy P; Gren, Wojciech; Molinari, M; Arrouvel, Corinne; Maglia, F; Parker, Stephen C; Francis, Publishing (Editor).

In: Molecular Simulation, Vol. 35, No. 7, 2009, p. 584-608.

Research output: Contribution to journalArticle

Allen, JP, Gren, W, Molinari, M, Arrouvel, C, Maglia, F, Parker, SC & Francis, P (ed.) 2009, 'Atomistic modelling of adsorption and segregation at inorganic solid interfaces', Molecular Simulation, vol. 35, no. 7, pp. 584-608. https://doi.org/10.1080/08927020902774570
Allen, Jeremy P ; Gren, Wojciech ; Molinari, M ; Arrouvel, Corinne ; Maglia, F ; Parker, Stephen C ; Francis, Publishing (Editor). / Atomistic modelling of adsorption and segregation at inorganic solid interfaces. In: Molecular Simulation. 2009 ; Vol. 35, No. 7. pp. 584-608.
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