Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals

Abu M. Hassan, Dung T. Vu, Damien A. Bernard-Brunel, J. Richard Elliott, Dennis J. Miller, Carl T. Lira

Research output: Contribution to journalArticle

  • 2 Citations

Abstract

The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10%, except in the case of multifunctional cyclic compounds, where errors of 30%-70% were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.

LanguageEnglish (US)
Pages3209-3214
Number of pages6
JournalIndustrial and Engineering Chemistry Research
Volume51
Issue number8
DOIs
StatePublished - Feb 29 2012

Profile

Acetals
Cyclic Ethers
Vapor pressure
Esters
Ethers
Alcohols
Thermodynamics
Density of liquids
Biofuels
Molecular dynamics
Dynamic models
Computer simulation

ASJC Scopus subject areas

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

Cite this

Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals. / Hassan, Abu M.; Vu, Dung T.; Bernard-Brunel, Damien A.; Elliott, J. Richard; Miller, Dennis J.; Lira, Carl T.

In: Industrial and Engineering Chemistry Research, Vol. 51, No. 8, 29.02.2012, p. 3209-3214.

Research output: Contribution to journalArticle

@article{62f944cc00144d6a8b6f2e6687b996cf,
title = "Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals",
abstract = "The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10{\%}, except in the case of multifunctional cyclic compounds, where errors of 30{\%}-70{\%} were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.",
author = "Hassan, {Abu M.} and Vu, {Dung T.} and Bernard-Brunel, {Damien A.} and Elliott, {J. Richard} and Miller, {Dennis J.} and Lira, {Carl T.}",
year = "2012",
month = "2",
day = "29",
doi = "10.1021/ie2009058",
language = "English (US)",
volume = "51",
pages = "3209--3214",
journal = "Industrial & Engineering Chemistry Product Research and Development",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "8",

}

TY - JOUR

T1 - Application of the step potential for equilibria and dynamics (SPEAD) method to bioderived esters and acetals

AU - Hassan,Abu M.

AU - Vu,Dung T.

AU - Bernard-Brunel,Damien A.

AU - Elliott,J. Richard

AU - Miller,Dennis J.

AU - Lira,Carl T.

PY - 2012/2/29

Y1 - 2012/2/29

N2 - The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10%, except in the case of multifunctional cyclic compounds, where errors of 30%-70% were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.

AB - The Step Potential for Equilibria and Dynamics (SPEAD) model, which is a combination of discontinuous molecular dynamics simulation and thermodynamic perturbation theory, has been used to study the thermodynamic equilibrium properties of potential biofuel blending compounds. Step potentials and site sizes for predicting vapor pressures and liquid densities of secondary alcohols, esters, and cyclic ethers have been optimized. Fifty two (52) compounds were simulated for either parametrization or bench-marking. Twelve (12) new groups are parametrized in this work, which are present in secondary alcohols, esters, cyclic C5 compounds, and cyclic ethers. Errors in predicted vapor pressures are generally in the range of 10%, except in the case of multifunctional cyclic compounds, where errors of 30%-70% were found. Also, bubble points are measured for a mixture of 4-hydroxymethyl-1,3-dioxolane and 5-hydroxy-1,3-dioxane, which are superimposed on the literature data and do not suggest a significant difference in the vapor pressures of the two compounds.

UR - http://www.scopus.com/inward/record.url?scp=84863290805&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84863290805&partnerID=8YFLogxK

U2 - 10.1021/ie2009058

DO - 10.1021/ie2009058

M3 - Article

VL - 51

SP - 3209

EP - 3214

JO - Industrial & Engineering Chemistry Product Research and Development

T2 - Industrial & Engineering Chemistry Product Research and Development

JF - Industrial & Engineering Chemistry Product Research and Development

SN - 0888-5885

IS - 8

ER -