Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots

Chang'an Wang, Thomas Huddle, Chung Hsuan Huang, Wenbo Zhu, Randy Lee Vander Wal, Edward H. Lester, Jonathan P. Mathews

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Soot affects climate change and human health. Its structure is influenced by fuel and combustion conditions. Image analysis of high-resolution transmission electron microscopy lattice fringes indicates curvature is common and impacts reactivity. Here an improved curvature quantification determined the distributions of segment frequency, segment lengths, angles between segments, frequency of inflection points, relative inflection point locations, and overall angle changes for each fringe for three soots and a carbon black. Curvature was present in 28–49% of the fringes. Low curvature (<30°) account for the largest portion (61–76%). The most common inflection angles were 10–20°. Geometry optimized (ab initio) atomistic models containing centrally located pentagon rings or Stone-Thrower-Wales defects had angle changes 19–77° depending on viewing angle and molecule. The majority of curved fringes (71–78%) had a singular inflection point. Fringes were primarily within the range 6–15.0 Å length 4–100° cumulative angle. Tortuosity data demonstrated this commonly used parameter was limited for the evaluation of undulating curvature. Linking these data to structural defects will enhance linking reactivity to structure, capturing and improving structural features in atomistic representations. Changes in segment angles <45° however are not likely to be associated with centrally placed isolated pentagon rings.

Original languageEnglish (US)
Pages (from-to)174-181
Number of pages8
JournalCarbon
Volume117
DOIs
StatePublished - Jun 1 2017

Fingerprint

Soot
High resolution transmission electron microscopy
Defects
Carbon black
Climate change
Image analysis
Health
Molecules
Geometry

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

Cite this

Wang, Chang'an ; Huddle, Thomas ; Huang, Chung Hsuan ; Zhu, Wenbo ; Vander Wal, Randy Lee ; Lester, Edward H. ; Mathews, Jonathan P. / Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots. In: Carbon. 2017 ; Vol. 117. pp. 174-181.
@article{08eff1b8444341cfb32dba333162e01f,
title = "Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots",
abstract = "Soot affects climate change and human health. Its structure is influenced by fuel and combustion conditions. Image analysis of high-resolution transmission electron microscopy lattice fringes indicates curvature is common and impacts reactivity. Here an improved curvature quantification determined the distributions of segment frequency, segment lengths, angles between segments, frequency of inflection points, relative inflection point locations, and overall angle changes for each fringe for three soots and a carbon black. Curvature was present in 28–49{\%} of the fringes. Low curvature (<30°) account for the largest portion (61–76{\%}). The most common inflection angles were 10–20°. Geometry optimized (ab initio) atomistic models containing centrally located pentagon rings or Stone-Thrower-Wales defects had angle changes 19–77° depending on viewing angle and molecule. The majority of curved fringes (71–78{\%}) had a singular inflection point. Fringes were primarily within the range 6–15.0 {\AA} length 4–100° cumulative angle. Tortuosity data demonstrated this commonly used parameter was limited for the evaluation of undulating curvature. Linking these data to structural defects will enhance linking reactivity to structure, capturing and improving structural features in atomistic representations. Changes in segment angles <45° however are not likely to be associated with centrally placed isolated pentagon rings.",
author = "Chang'an Wang and Thomas Huddle and Huang, {Chung Hsuan} and Wenbo Zhu and {Vander Wal}, {Randy Lee} and Lester, {Edward H.} and Mathews, {Jonathan P.}",
year = "2017",
month = "6",
day = "1",
doi = "10.1016/j.carbon.2017.02.059",
language = "English (US)",
volume = "117",
pages = "174--181",
journal = "Carbon",
issn = "0008-6223",
publisher = "Elsevier Limited",

}

Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots. / Wang, Chang'an; Huddle, Thomas; Huang, Chung Hsuan; Zhu, Wenbo; Vander Wal, Randy Lee; Lester, Edward H.; Mathews, Jonathan P.

In: Carbon, Vol. 117, 01.06.2017, p. 174-181.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Improved quantification of curvature in high-resolution transmission electron microscopy lattice fringe micrographs of soots

AU - Wang, Chang'an

AU - Huddle, Thomas

AU - Huang, Chung Hsuan

AU - Zhu, Wenbo

AU - Vander Wal, Randy Lee

AU - Lester, Edward H.

AU - Mathews, Jonathan P.

PY - 2017/6/1

Y1 - 2017/6/1

N2 - Soot affects climate change and human health. Its structure is influenced by fuel and combustion conditions. Image analysis of high-resolution transmission electron microscopy lattice fringes indicates curvature is common and impacts reactivity. Here an improved curvature quantification determined the distributions of segment frequency, segment lengths, angles between segments, frequency of inflection points, relative inflection point locations, and overall angle changes for each fringe for three soots and a carbon black. Curvature was present in 28–49% of the fringes. Low curvature (<30°) account for the largest portion (61–76%). The most common inflection angles were 10–20°. Geometry optimized (ab initio) atomistic models containing centrally located pentagon rings or Stone-Thrower-Wales defects had angle changes 19–77° depending on viewing angle and molecule. The majority of curved fringes (71–78%) had a singular inflection point. Fringes were primarily within the range 6–15.0 Å length 4–100° cumulative angle. Tortuosity data demonstrated this commonly used parameter was limited for the evaluation of undulating curvature. Linking these data to structural defects will enhance linking reactivity to structure, capturing and improving structural features in atomistic representations. Changes in segment angles <45° however are not likely to be associated with centrally placed isolated pentagon rings.

AB - Soot affects climate change and human health. Its structure is influenced by fuel and combustion conditions. Image analysis of high-resolution transmission electron microscopy lattice fringes indicates curvature is common and impacts reactivity. Here an improved curvature quantification determined the distributions of segment frequency, segment lengths, angles between segments, frequency of inflection points, relative inflection point locations, and overall angle changes for each fringe for three soots and a carbon black. Curvature was present in 28–49% of the fringes. Low curvature (<30°) account for the largest portion (61–76%). The most common inflection angles were 10–20°. Geometry optimized (ab initio) atomistic models containing centrally located pentagon rings or Stone-Thrower-Wales defects had angle changes 19–77° depending on viewing angle and molecule. The majority of curved fringes (71–78%) had a singular inflection point. Fringes were primarily within the range 6–15.0 Å length 4–100° cumulative angle. Tortuosity data demonstrated this commonly used parameter was limited for the evaluation of undulating curvature. Linking these data to structural defects will enhance linking reactivity to structure, capturing and improving structural features in atomistic representations. Changes in segment angles <45° however are not likely to be associated with centrally placed isolated pentagon rings.

UR - http://www.scopus.com/inward/record.url?scp=85014520184&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85014520184&partnerID=8YFLogxK

U2 - 10.1016/j.carbon.2017.02.059

DO - 10.1016/j.carbon.2017.02.059

M3 - Article

AN - SCOPUS:85014520184

VL - 117

SP - 174

EP - 181

JO - Carbon

JF - Carbon

SN - 0008-6223

ER -