Simulation of nanoporous carbons

A chemically constrained structure

Madhav Acharya, Michael S. Strano, Jonathan P. Mathews, Simon J.L. Billinge, Valeri Petkov, Shekhar Subramoney, Henry C. Foley

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

Nanoporous carbons (NPCs) are useful in adsorptive separations and catalysis, owing to their ability to discriminate between molecules on the basis of size and shape. This property arises from their narrow pore size distribution, which is typically centred at a size corresponding to 0.5 nm. Despite this level of nanoregularity. there is no long-range order within these materials. Structural coherence dissipates to extinction at distances longer than 1–1.2 nm. For this reason, these nanoporous materials are complex solids and offer an intriguing problem in structural simulation and modelling. We show that modelling the spatial complexity of NPCs can be overcome by their chemical simplicity. Recognizing that the structures are comprised of trigonal sp2 carbon and imposing chemical and physical constraints on the possible outcomes of the simulation provide a means to surmounting the modelling problem presented by the intrinsic disorder. By this approach, models of the solid can be arrived at that match the density, hydrogen to carbon ratio and neutron diffraction patterns of actual NPCs quite well. Thus, by using chemical logic and experimentally grounded constraints, good three-dimensional structures for NPC can be obtained by simulation.

Original languageEnglish (US)
Pages (from-to)1499-1518
Number of pages20
JournalPhilosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
Volume79
Issue number10
DOIs
StatePublished - Jan 1 1999

Fingerprint

Carbon
carbon
simulation
Light extinction
Neutron diffraction
Diffraction patterns
Catalysis
Pore size
catalysis
logic
neutron diffraction
Hydrogen
extinction
diffraction patterns
disorders
porosity
Molecules
hydrogen
diffraction
molecules

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)

Cite this

Acharya, Madhav ; Strano, Michael S. ; Mathews, Jonathan P. ; Billinge, Simon J.L. ; Petkov, Valeri ; Subramoney, Shekhar ; Foley, Henry C. / Simulation of nanoporous carbons : A chemically constrained structure. In: Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 1999 ; Vol. 79, No. 10. pp. 1499-1518.
@article{db76e48bd8c445f78b92b08d30478664,
title = "Simulation of nanoporous carbons: A chemically constrained structure",
abstract = "Nanoporous carbons (NPCs) are useful in adsorptive separations and catalysis, owing to their ability to discriminate between molecules on the basis of size and shape. This property arises from their narrow pore size distribution, which is typically centred at a size corresponding to 0.5 nm. Despite this level of nanoregularity. there is no long-range order within these materials. Structural coherence dissipates to extinction at distances longer than 1–1.2 nm. For this reason, these nanoporous materials are complex solids and offer an intriguing problem in structural simulation and modelling. We show that modelling the spatial complexity of NPCs can be overcome by their chemical simplicity. Recognizing that the structures are comprised of trigonal sp2 carbon and imposing chemical and physical constraints on the possible outcomes of the simulation provide a means to surmounting the modelling problem presented by the intrinsic disorder. By this approach, models of the solid can be arrived at that match the density, hydrogen to carbon ratio and neutron diffraction patterns of actual NPCs quite well. Thus, by using chemical logic and experimentally grounded constraints, good three-dimensional structures for NPC can be obtained by simulation.",
author = "Madhav Acharya and Strano, {Michael S.} and Mathews, {Jonathan P.} and Billinge, {Simon J.L.} and Valeri Petkov and Shekhar Subramoney and Foley, {Henry C.}",
year = "1999",
month = "1",
day = "1",
doi = "10.1080/13642819908218318",
language = "English (US)",
volume = "79",
pages = "1499--1518",
journal = "Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties",
issn = "1364-2812",
publisher = "Taylor and Francis Ltd.",
number = "10",

}

Simulation of nanoporous carbons : A chemically constrained structure. / Acharya, Madhav; Strano, Michael S.; Mathews, Jonathan P.; Billinge, Simon J.L.; Petkov, Valeri; Subramoney, Shekhar; Foley, Henry C.

In: Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, Vol. 79, No. 10, 01.01.1999, p. 1499-1518.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Simulation of nanoporous carbons

T2 - A chemically constrained structure

AU - Acharya, Madhav

AU - Strano, Michael S.

AU - Mathews, Jonathan P.

AU - Billinge, Simon J.L.

AU - Petkov, Valeri

AU - Subramoney, Shekhar

AU - Foley, Henry C.

PY - 1999/1/1

Y1 - 1999/1/1

N2 - Nanoporous carbons (NPCs) are useful in adsorptive separations and catalysis, owing to their ability to discriminate between molecules on the basis of size and shape. This property arises from their narrow pore size distribution, which is typically centred at a size corresponding to 0.5 nm. Despite this level of nanoregularity. there is no long-range order within these materials. Structural coherence dissipates to extinction at distances longer than 1–1.2 nm. For this reason, these nanoporous materials are complex solids and offer an intriguing problem in structural simulation and modelling. We show that modelling the spatial complexity of NPCs can be overcome by their chemical simplicity. Recognizing that the structures are comprised of trigonal sp2 carbon and imposing chemical and physical constraints on the possible outcomes of the simulation provide a means to surmounting the modelling problem presented by the intrinsic disorder. By this approach, models of the solid can be arrived at that match the density, hydrogen to carbon ratio and neutron diffraction patterns of actual NPCs quite well. Thus, by using chemical logic and experimentally grounded constraints, good three-dimensional structures for NPC can be obtained by simulation.

AB - Nanoporous carbons (NPCs) are useful in adsorptive separations and catalysis, owing to their ability to discriminate between molecules on the basis of size and shape. This property arises from their narrow pore size distribution, which is typically centred at a size corresponding to 0.5 nm. Despite this level of nanoregularity. there is no long-range order within these materials. Structural coherence dissipates to extinction at distances longer than 1–1.2 nm. For this reason, these nanoporous materials are complex solids and offer an intriguing problem in structural simulation and modelling. We show that modelling the spatial complexity of NPCs can be overcome by their chemical simplicity. Recognizing that the structures are comprised of trigonal sp2 carbon and imposing chemical and physical constraints on the possible outcomes of the simulation provide a means to surmounting the modelling problem presented by the intrinsic disorder. By this approach, models of the solid can be arrived at that match the density, hydrogen to carbon ratio and neutron diffraction patterns of actual NPCs quite well. Thus, by using chemical logic and experimentally grounded constraints, good three-dimensional structures for NPC can be obtained by simulation.

UR - http://www.scopus.com/inward/record.url?scp=0344088192&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0344088192&partnerID=8YFLogxK

U2 - 10.1080/13642819908218318

DO - 10.1080/13642819908218318

M3 - Article

VL - 79

SP - 1499

EP - 1518

JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

SN - 1364-2812

IS - 10

ER -