Estimating reactivity of asphaltenes by a combination of quantum chemical calculation and statistic analysis

Xiaoliang Ma, Chunshan Song

Research output: Contribution to journalConference article

Abstract

A quantitative method for estimating the reactivity of asphaltene based on chemical structural models was developed using a distribution function of superdelocalizability. This method combined the quantum chemical calculations and statistic analysis. Geometries of the macromolecular models for three asphaltenes (Maya, Khafji, and Iranian) were optimized by a semi-empirical molecular orbital method, MOPAC-PM3. The calculated distribution function of superdelocalizability showed that the percentage of the atoms with the electrophilic superdelocalizability value > 1 increases in the order of Maya < Khafji < Iranian, indicating that the hydrogenation reactivity of the asphaltenes increases in the same order. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

Original languageEnglish (US)
Pages (from-to)FUEL-29
JournalACS National Meeting Book of Abstracts
Volume227
Issue number1
StatePublished - Jun 1 2004
Event227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States
Duration: Mar 28 2004Apr 1 2004

Fingerprint

Asphaltenes
Distribution functions
Statistics
Molecular orbitals
Hydrogenation
Atoms
Geometry
asphaltene

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

@article{b79a660ce849456ea8587db72b99f44f,
title = "Estimating reactivity of asphaltenes by a combination of quantum chemical calculation and statistic analysis",
abstract = "A quantitative method for estimating the reactivity of asphaltene based on chemical structural models was developed using a distribution function of superdelocalizability. This method combined the quantum chemical calculations and statistic analysis. Geometries of the macromolecular models for three asphaltenes (Maya, Khafji, and Iranian) were optimized by a semi-empirical molecular orbital method, MOPAC-PM3. The calculated distribution function of superdelocalizability showed that the percentage of the atoms with the electrophilic superdelocalizability value > 1 increases in the order of Maya < Khafji < Iranian, indicating that the hydrogenation reactivity of the asphaltenes increases in the same order. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).",
author = "Xiaoliang Ma and Chunshan Song",
year = "2004",
month = "6",
day = "1",
language = "English (US)",
volume = "227",
pages = "FUEL--29",
journal = "ACS National Meeting Book of Abstracts",
issn = "0065-7727",
publisher = "American Chemical Society",
number = "1",

}

Estimating reactivity of asphaltenes by a combination of quantum chemical calculation and statistic analysis. / Ma, Xiaoliang; Song, Chunshan.

In: ACS National Meeting Book of Abstracts, Vol. 227, No. 1, 01.06.2004, p. FUEL-29.

Research output: Contribution to journalConference article

TY - JOUR

T1 - Estimating reactivity of asphaltenes by a combination of quantum chemical calculation and statistic analysis

AU - Ma, Xiaoliang

AU - Song, Chunshan

PY - 2004/6/1

Y1 - 2004/6/1

N2 - A quantitative method for estimating the reactivity of asphaltene based on chemical structural models was developed using a distribution function of superdelocalizability. This method combined the quantum chemical calculations and statistic analysis. Geometries of the macromolecular models for three asphaltenes (Maya, Khafji, and Iranian) were optimized by a semi-empirical molecular orbital method, MOPAC-PM3. The calculated distribution function of superdelocalizability showed that the percentage of the atoms with the electrophilic superdelocalizability value > 1 increases in the order of Maya < Khafji < Iranian, indicating that the hydrogenation reactivity of the asphaltenes increases in the same order. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

AB - A quantitative method for estimating the reactivity of asphaltene based on chemical structural models was developed using a distribution function of superdelocalizability. This method combined the quantum chemical calculations and statistic analysis. Geometries of the macromolecular models for three asphaltenes (Maya, Khafji, and Iranian) were optimized by a semi-empirical molecular orbital method, MOPAC-PM3. The calculated distribution function of superdelocalizability showed that the percentage of the atoms with the electrophilic superdelocalizability value > 1 increases in the order of Maya < Khafji < Iranian, indicating that the hydrogenation reactivity of the asphaltenes increases in the same order. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

UR - http://www.scopus.com/inward/record.url?scp=2442427316&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2442427316&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:2442427316

VL - 227

SP - FUEL-29

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

SN - 0065-7727

IS - 1

ER -