Atomic-scale aspects of oriented attachment

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Oriented attachment (OA), or the non-random aggregation of crystallites to form single or twinned crystals, has been observed is a variety of different systems during crystal growth. OA is believed to underlie the growth of anisotropic and potentially useful nanostructures, such as wires and plates, as well as complex hierarchical nanostructures. However, its origins are poorly understood. I review insights into OA that we gained in two sets of molecular-dynamics simulation studies of titanium dioxide (anatase) nanocrystals. In the first set of studies, we focused on the role of intrinsic nanocrystal forces in facilitating nanocrystal alignment and aggregation in vacuum. These studies show that, although nanocrystal aggregation occurs in a predictable way, OA is not a common outcome. In a second set of studies, we used the ReaxFF reactive force field to study anatase nanocrystal aggregation in an aqueous (humid) environment. OA occurs in these studies and is mediated by adsorbed water and surface hydroxyls. The OA mechanisms that we find for anatase may be common to other aqueous metal-oxide systems.

Original languageEnglish (US)
Pages (from-to)10-15
Number of pages6
JournalChemical Engineering Science
Volume121
DOIs
StatePublished - Jan 6 2015

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Nanocrystals
Titanium dioxide
Agglomeration
Aggregation
Nanostructures
Titanium Dioxide
Crystallization
Crystallites
Crystal growth
Crystal Growth
Hydroxyl Radical
Oxides
Force Field
Molecular dynamics
Molecular Dynamics Simulation
Metals
Wire
Vacuum
Alignment
Crystal

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering
  • Applied Mathematics

Cite this

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abstract = "Oriented attachment (OA), or the non-random aggregation of crystallites to form single or twinned crystals, has been observed is a variety of different systems during crystal growth. OA is believed to underlie the growth of anisotropic and potentially useful nanostructures, such as wires and plates, as well as complex hierarchical nanostructures. However, its origins are poorly understood. I review insights into OA that we gained in two sets of molecular-dynamics simulation studies of titanium dioxide (anatase) nanocrystals. In the first set of studies, we focused on the role of intrinsic nanocrystal forces in facilitating nanocrystal alignment and aggregation in vacuum. These studies show that, although nanocrystal aggregation occurs in a predictable way, OA is not a common outcome. In a second set of studies, we used the ReaxFF reactive force field to study anatase nanocrystal aggregation in an aqueous (humid) environment. OA occurs in these studies and is mediated by adsorbed water and surface hydroxyls. The OA mechanisms that we find for anatase may be common to other aqueous metal-oxide systems.",
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Atomic-scale aspects of oriented attachment. / Fichthorn, Kristen Ann.

In: Chemical Engineering Science, Vol. 121, 06.01.2015, p. 10-15.

Research output: Contribution to journalArticle

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N2 - Oriented attachment (OA), or the non-random aggregation of crystallites to form single or twinned crystals, has been observed is a variety of different systems during crystal growth. OA is believed to underlie the growth of anisotropic and potentially useful nanostructures, such as wires and plates, as well as complex hierarchical nanostructures. However, its origins are poorly understood. I review insights into OA that we gained in two sets of molecular-dynamics simulation studies of titanium dioxide (anatase) nanocrystals. In the first set of studies, we focused on the role of intrinsic nanocrystal forces in facilitating nanocrystal alignment and aggregation in vacuum. These studies show that, although nanocrystal aggregation occurs in a predictable way, OA is not a common outcome. In a second set of studies, we used the ReaxFF reactive force field to study anatase nanocrystal aggregation in an aqueous (humid) environment. OA occurs in these studies and is mediated by adsorbed water and surface hydroxyls. The OA mechanisms that we find for anatase may be common to other aqueous metal-oxide systems.

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