Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

Char and soot are complex carbonaceous structures that are important in traditional energy generation, reactivity, biomass combustion, pollution, climate change, and human health. HRTEM lattice fringe images have significantly improved how we " see" these complex structures. Yet our attempts to use molecular modeling to explore the structure behavior relationships are hampered by the complexity and difficulty in capturing the alignment, graphene to polyaromatic " hydrocarbon" stacks, any symmetry, and more importantly the distribution of structural features. It is the structural detail, which often controls the behavior of soots and chars that are otherwise similar in bulk properties. As a consequence, modeling efforts are often highly simplistic or highly complex with considerable expense being utilized in obtaining structures that do not capture all these structural details. Here we attempt a new approach: Fringe3D to directly generate the lattice fringe images in molecular space from HRTEM lattice fringe images. Image analysis determines the Cartesian coordinates, fringe length, orientation, and more importantly the distributions of those parameters. A Perl script populates the model space with a centroid representing the center of each fringe. From calibration files, either a known molecule or selected number of carbon atoms in the desired catenation style, molecules are constructed for each fringe around each centroid. The molecules are pitched to match fringe orientation. In this manner the: symmetry, stacking, orientation, and structural distributions are retained along with fine-structural details. The approach is demonstrated, with a bituminous coal char and a primary diesel soot particle, to produce initially simplistic atomistic representations of the aromatic carbon structure with greater ease, and far more rapidly than existing approaches.

Original languageEnglish (US)
Pages (from-to)1807-1813
Number of pages7
JournalCombustion and Flame
Volume158
Issue number9
DOIs
StatePublished - Sep 1 2011

Fingerprint

Soot
soot
centroids
Molecules
Carbon
molecules
Molecular modeling
Graphite
Cartesian coordinates
Coal
Bituminous coal
carbon
symmetry
climate change
biomass
Hydrocarbons
pollution
image analysis
files
Climate change

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Physics and Astronomy(all)

Cite this

@article{232e71771b074f56941c768e1a239325,
title = "Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D",
abstract = "Char and soot are complex carbonaceous structures that are important in traditional energy generation, reactivity, biomass combustion, pollution, climate change, and human health. HRTEM lattice fringe images have significantly improved how we {"} see{"} these complex structures. Yet our attempts to use molecular modeling to explore the structure behavior relationships are hampered by the complexity and difficulty in capturing the alignment, graphene to polyaromatic {"} hydrocarbon{"} stacks, any symmetry, and more importantly the distribution of structural features. It is the structural detail, which often controls the behavior of soots and chars that are otherwise similar in bulk properties. As a consequence, modeling efforts are often highly simplistic or highly complex with considerable expense being utilized in obtaining structures that do not capture all these structural details. Here we attempt a new approach: Fringe3D to directly generate the lattice fringe images in molecular space from HRTEM lattice fringe images. Image analysis determines the Cartesian coordinates, fringe length, orientation, and more importantly the distributions of those parameters. A Perl script populates the model space with a centroid representing the center of each fringe. From calibration files, either a known molecule or selected number of carbon atoms in the desired catenation style, molecules are constructed for each fringe around each centroid. The molecules are pitched to match fringe orientation. In this manner the: symmetry, stacking, orientation, and structural distributions are retained along with fine-structural details. The approach is demonstrated, with a bituminous coal char and a primary diesel soot particle, to produce initially simplistic atomistic representations of the aromatic carbon structure with greater ease, and far more rapidly than existing approaches.",
author = "Victor Fernandez-Alos and Watson, {Justin K.} and Wal, {Randy vander} and Mathews, {Jonathan P.}",
year = "2011",
month = "9",
day = "1",
doi = "10.1016/j.combustflame.2011.01.003",
language = "English (US)",
volume = "158",
pages = "1807--1813",
journal = "Combustion and Flame",
issn = "0010-2180",
publisher = "Elsevier Inc.",
number = "9",

}

Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D. / Fernandez-Alos, Victor; Watson, Justin K.; Wal, Randy vander; Mathews, Jonathan P.

In: Combustion and Flame, Vol. 158, No. 9, 01.09.2011, p. 1807-1813.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D

AU - Fernandez-Alos, Victor

AU - Watson, Justin K.

AU - Wal, Randy vander

AU - Mathews, Jonathan P.

PY - 2011/9/1

Y1 - 2011/9/1

N2 - Char and soot are complex carbonaceous structures that are important in traditional energy generation, reactivity, biomass combustion, pollution, climate change, and human health. HRTEM lattice fringe images have significantly improved how we " see" these complex structures. Yet our attempts to use molecular modeling to explore the structure behavior relationships are hampered by the complexity and difficulty in capturing the alignment, graphene to polyaromatic " hydrocarbon" stacks, any symmetry, and more importantly the distribution of structural features. It is the structural detail, which often controls the behavior of soots and chars that are otherwise similar in bulk properties. As a consequence, modeling efforts are often highly simplistic or highly complex with considerable expense being utilized in obtaining structures that do not capture all these structural details. Here we attempt a new approach: Fringe3D to directly generate the lattice fringe images in molecular space from HRTEM lattice fringe images. Image analysis determines the Cartesian coordinates, fringe length, orientation, and more importantly the distributions of those parameters. A Perl script populates the model space with a centroid representing the center of each fringe. From calibration files, either a known molecule or selected number of carbon atoms in the desired catenation style, molecules are constructed for each fringe around each centroid. The molecules are pitched to match fringe orientation. In this manner the: symmetry, stacking, orientation, and structural distributions are retained along with fine-structural details. The approach is demonstrated, with a bituminous coal char and a primary diesel soot particle, to produce initially simplistic atomistic representations of the aromatic carbon structure with greater ease, and far more rapidly than existing approaches.

AB - Char and soot are complex carbonaceous structures that are important in traditional energy generation, reactivity, biomass combustion, pollution, climate change, and human health. HRTEM lattice fringe images have significantly improved how we " see" these complex structures. Yet our attempts to use molecular modeling to explore the structure behavior relationships are hampered by the complexity and difficulty in capturing the alignment, graphene to polyaromatic " hydrocarbon" stacks, any symmetry, and more importantly the distribution of structural features. It is the structural detail, which often controls the behavior of soots and chars that are otherwise similar in bulk properties. As a consequence, modeling efforts are often highly simplistic or highly complex with considerable expense being utilized in obtaining structures that do not capture all these structural details. Here we attempt a new approach: Fringe3D to directly generate the lattice fringe images in molecular space from HRTEM lattice fringe images. Image analysis determines the Cartesian coordinates, fringe length, orientation, and more importantly the distributions of those parameters. A Perl script populates the model space with a centroid representing the center of each fringe. From calibration files, either a known molecule or selected number of carbon atoms in the desired catenation style, molecules are constructed for each fringe around each centroid. The molecules are pitched to match fringe orientation. In this manner the: symmetry, stacking, orientation, and structural distributions are retained along with fine-structural details. The approach is demonstrated, with a bituminous coal char and a primary diesel soot particle, to produce initially simplistic atomistic representations of the aromatic carbon structure with greater ease, and far more rapidly than existing approaches.

UR - http://www.scopus.com/inward/record.url?scp=79960422941&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79960422941&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2011.01.003

DO - 10.1016/j.combustflame.2011.01.003

M3 - Article

AN - SCOPUS:79960422941

VL - 158

SP - 1807

EP - 1813

JO - Combustion and Flame

JF - Combustion and Flame

SN - 0010-2180

IS - 9

ER -