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InternationalJournalofGeophysics
Volume2013(2013),ArticleID612375,13pages
http://dx.doi.org/10.1155/2013/612375
ResearchArticle
EvaluationofVaporPressureEstimationMethodsforUsein
SimulatingtheDynamicofAtmosphericOrganicAerosols
A.J.KomkouaMbienda,
1
C.Tchawoua,
2
D.A.Vondou,
1
andF.Mkankam
Kamga
1
1
LaboratoryofEnvironmentalModelingandAtmosphericPhysics,DepartmentofPhysics,FacultyofScience,
UniversityofYaounde1,P.O.Box812,Yaounde,Cameroon
2
LaboratoryofMechanics,DepartmentofPhysics,FacultyofScience,UniversityofYaounde1,P.O.Box812,
Yaounde,Cameroon
Received24March2013;Accepted5June2013
AcademicEditor:RobertTenzer
Copyright 2013 A. J.Komkoua Mbienda et al. This isan openaccess article distributed under the Creative
CommonsAttributionLicense,whichpermitsunrestricteduse,distribution,andreproductioninanymedium,
providedtheoriginalworkisproperlycited.
Abstract
The modifiedMackay (mM), the Grain-Watson(GW), Myrdaland Yalkovsky(MY), Lee andKesler(LK), and
Ambrose-Walton(AW)methods for estimating vaporpressures ( ) are testedagainst experimentaldatafor
a set of volatile organic compounds (VOC). required to determine gas-particle partitioning of such
organic compounds is used as aparameter for simulating the dynamic of atmospheric aerosols. Here, we use
the structure-property relationships of VOC to estimate . The accuracy of each of the aforementioned
methods is also assessed for each class of compounds (hydrocarbons, monofunctionalized, difunctionalized,
and tri- and more functionalized volatile organic species). It is found that the best method for each VOC
dependsonitsfunctionality.
1.Introduction
Atmospheric aerosols(AA) havea strong influenceon theearths energybalance [1]and agreat importance in
the understanding of climate change and human health (respiratory and cardiac diseases, cancer). They are
complexmixtures ofinorganic andorganic compounds,with composition varying over the size range from a
few nanometers to several micrometers. Given this complexity and the desire to control AA concentration,
models that accurately describe the important processes that affect size distribution are crucial. Therefore, the
representationof particlesize distributionisof interestinaerosol dynamicsmodeling. However,inspite ofthe
impressive advancesin the recent years, ourknowledge of AAand physical andchemical processes in which
they participate is still very limited, compared to the gas phase [2]. Several models have been developed that
include a very thorough treatment of AA processes such as in Adams and Seinfeld [3], Gons et al. [4], and
Whitby and McMurry [5]. Indeed, the evolution of size distribution of AA is made by a mathematical
formulation of processes called the general dynamic equation (GDE). It is well known that the first step in
developinganumerical aerosolmodelistoassemble expressionsfortherelevantphysical processes.Thesecond
step is to approximate the particle size distribution with a mathematical size distribution function. Thus, the
International Journal of Geophysics
timeevolutionof theparticlesize distribution of aerosolsundergoing coagulation, deposition,nucleation,and
condensation/evaporationphenomena isfinallygovernedby GDE[1].This latterphenomenonischaracterized
by the massflux for volatile species between gas phaseandparticlewhich is computed usingthefollowing
expression[6]:
describes the noncontinuous effects [7]. When ( ), there is condensation (evaporation). is
assumedtobe atlocalthermodynamicequilibriumwiththeparticlecomposition[8]andcan beobtainedfrom
the vapour pressure ( ) of each volatilecompound with average molar mass of the atmospheric aerosol,
molefraction,andactivitycoefficient,throughthefollowingequation:
where isgivenbytheClausius-Clapeyronlaw:
Parametersin(1)(3)arenamedinTable1.
Table1:Nomenclature.
In(3), isequalto156

kJ/molasstated byDerbyetal.[8]. Consequently,thevapourpressuresofallaerosol
compoundsareneededtocalculatethemassflux ofcondensingandevaporatingcompounds.Theknowledgeof
for organic compound at the atmospheric temperature is required whenever phase equilibrium
betweengasphaseandparticleisofinterest.Often, mostofthecompoundsableto condensehaveexperimental
vapor pressuresunavailable, andbecause of that,theirestimationbecomes necessary. To solve this problem of
estimation, many methods have been developed. Forexample, in Tong et al. [9], a method based on atomic
simulationisappliedonlyforcompoundsbearingacid moieties.Quantum-mechanicalcalculations aremaking
steady effort in vapor pressure prediction (Banerjee et al. [10]; Diedenhofen et al. [11]). Furthermore, current
modelsdescribinggas-particlepartitioninguse semiempirical methodsfor vaporpressureestimationbased on
molecularstructure, often in the form of agroup contribution approach. Therefore, these methods require in
mostcasesmolecularstructures (e.g., boilingpoint ,criticaltemperature ,and critical pressure ), which
usually havethemselves tobeestimated.Forexample,The MYmethod [12]wasused by Griffin etal. [13]and
Pun et al. [14] for modeling the formation of secondary organic aerosol. Jenkin [15], in a gas particle
partitioning model, used themodified form of theMackay method [16]. Some methods (Pankow and Asher
[17],Capouet andMller [18]) assume a linear logarithmicdependence ( )onseveral functional groups,
but this consideration fails when multiple hydrogen bonding groups are present. Furthermore, more
investigations are needed to clarify which method can give values closerto the experimental data. Camredon
andAumont[19],Compernolleetal.[20],andBarleyandMcFiggans[21]havemadeanassessment ofdifferent
vapor pressure estimationmethods with experimental datafor compounds of relatively higher volatility. For
thislatterreason,largedifferencesintheestimatedvaporpressurehavebeenreported.
Inthis paper,our focuswill beon the(i) evaluationof anumberofvapor pressureestimation methodsagainst
experimental data using all volatile organic compounds present in our database and (ii) assessment of the
accuracyofeachofthesemethodsonthebaseofeachclassofcompounds.
The rest of the paper isorganized as follows. In Section 2, we describe experimental data and methods. The
resultsarepresentedinSection3.Finally,wesummarizeourfindinginSection4.
2.DataandVaporPressureEstimationMethods
2.1.ExperimentalData
The molecules selected in this study have been identified during in situcampaigns [22] and during chamber
experiments [23]. In fact, they are hydrocarbons, monofunctionalized and multifunctionalized species, and
bearing alcohol, aldehyde, ketone, carboxylic acid, ester, ether, and alkyl nitrate functions. The experimental
vaporpressuresaretakenfromNIST chemistrywebsite(http://www.nist.gov/chemestry) andfrom Myrdaland
Yalkowsky[12],Asheret al.[24], Lide[25], Yams[26], andBoulik etal. [27], andtheyhave a rangefrom

atmto1

atm.Molecular properties(boilingpoint,criticaltemperature,andcriticalpressure) arealsotakenfrom
the NIST chemistry website. Allvapor pressure estimation methods used in this studytake into account these
properties.Inmostcases,thesepropertieshavealsotobeestimated.
2.2.EstimationofMolecularProperties
2.2.1.BoilingTemperature
Using theboilingtemperature of Joback[28]and its extension, thegroup contribution techniquedenoted by
iswrittenas
where is the contribution of group , and is the occurrence of this group in the molecule. As in
Camredon and Aumont [19], the extension is made by adding some other group contribution to take into
account molecules bearing hydroperoxide moiety (OOH), alkyl nitrate moiety (ONO
2
), and peroxyacyl
nitrate moiety (C(=O)OONO
2
). Thus, the first group is divided into the existingJoback groups O and
OH.The second group valueis provided by theNIST chemistrywebsite, and the last group value is provided
byCamredonandAumont[19]usingboilingpointvaluefromBruckmannandWillner[29].
2.2.2.CriticalTemperature
Wehave usedJoback[28]and Lydersens[30]techniques toestimate .Denoting by and theJoback
andLydersencriticaltemperatures,respectively,wehave
New group contributions have been added by Camredon and Aumont [19] for hydroperoxide, alkyl nitrate,
andperoxyacylnitratemoieties:
2.2.3.CriticalPressure
Thetwo techniqueslistedin theprevioussectionhavebeenused toestimatecritical pressure . Here,itisalso
assumed that is the sum of group contributions. Therefore, denoting by and the Joback and
Lydersencriticalpressures,respectively,wecanwrite
where is the molar mass, is the number of atoms in the molecule, and is the critical pressure
contribution of group . The new group contributions described in the previous subsection are taken into
accounthere.
2.3.VaporPressureEstimationMethods
Assaidearlier, manymethodsforvaporpressureestimationhavebeendevelopedandarebasedontheAntoine
or on the extended form of theClausius-Clapeyron equation. Let us present in what follows each of the five
methodsused.
2.3.1.TheMyrdalandYalkowsky(MY)Method
The MY method [12] starts from the extended form of the Clausius-Clapeyron equation obtained by using
Eulerscyclicrelation.Here,theexpressionof isgivenby
where isthe vaporization entropy at the boiling temperature, isthe gas-liquid heatcapacity, and is
thegasconstant. usedinthismethodisanempiricalexpressiongivenbyMyrdaletal.[31]:
In(9), theparameters and whichcharacterize themolecularstructure representthe torsional bond(see
Vidal [32]) and the hydrogen bonding number (see [19, Section 3.1.2]), respectively. is a linear
dependenceof [32]:
Thus,intheMYmethod,vaporpressureisestimatedbytherelativelysimplifiedformula
2.3.2.TheModifiedMackay(mM)Method
Often called simplified expression of Baum [33], this method is also based on the extended form of the
Clausius-Clapeyron equation. The simplifying assumption here is to consider the ratio to be
constant[34]:
In(12),thevaporization entropy, , takes intoaccount thevander Waalsinteractions andisbased uponthe
Troutonsrule.Foritscalculation,Lyman[35]hassuggestedthefollowingexpression:
where isastructuralfactorofFishtine [36]whichcorrects manypolarinteractions.Ithasdifferentvalues as
follows:
Finally,themMmethodisreducedtothefollowingequation:
2.3.3.TheGrain-Watson(GW)Method
TheGWmethodisbasedonthefollowingequation[37]:
where and isinversely proportional to ( ). has thesameformlike
thatusedinthemMmethod.
2.3.4.TheLeeandKesler(LK)Method
Like the methods described previously, the LK method required critical temperature, critical pressure, and
boilingtemperature.Here,thevaporpressureisestimatedonthebaseofPitzerexpansion[38]:
where is reduced vapor pressure, is reduced temperature, and is the Pitzers acentric factor which
accountsforthenonsphericityofmolecules:
(i)
(ii)
(iii)
(iv)
fornonpolarandmonopolarcompounds;
forcompoundswithaweakbipolarcharacter;
forprimaryamines;
foraliphaticalcohols.
with . In (16) and (17), and are the Pitzers functions which are polynomials in . Leeand
Keslerhavesuggestedthefollowingequations[39]:
2.3.5.TheAmbrose-Walton(AW)Method
AW method [40] is also based on the Pitzer expansion. They have reported their analytical expressions of
PitzersfunctionsintheformofaWagnertypeofvaporpressureequation:
In(19), .
3.Results
3.1.MolecularProperties
We present in this section the results obtained for the Joback and Lydersen techniques described previously.
The accuracyof eachof the five vapor pressure estimation methods used in this study is assessed taking into
accountthe reliability of pure substanceproperty estimates. Thereliability of thetwo techniquespresented in
Section2.2isthereforecrucial.
InFigure1,wheretheresultsof Jobacktechniquearedisplayed, isplotted againstexperimentalvaluesfora
setof 253volatile organiccompounds. Thescatter tendsto belargerforboiling temperaturehigher than500

K.
The correlationcoefficient( ) showsthat estimated values match verywell experimental . The root
mean square error (RMSE) and the mean absolute error (MAE) are, respectively, 17.60

K and 12.65

K. This
MAE agrees with 12.9

K and 12.1

K calculatedinReidet al.[39]and Camredon and Aumont [19] for a set of
252 and438 volatileorganic compounds, respectively.Hence, theseresults showthat can be usedin vapor
pressure estimation methods.Moreover, Jobackreevaluated Lydersens group contribution scheme. He added
severalnewfunctionalgroupsanddeductednewcontributionvalues.
Figure 1:Estimated boiling pointfor a set of 253speciesversus experimental values fortheJoback technique. The
blacklineisthe1

:

1diagonal.
Thetwotechniquesfortheestimationof arecomparedtoexperimentaldataof138compoundsinFigure2.
Figure 2: Estimated critical temperature for a set of 138 species versus experimental values for the (a) Joback
techniqueand(b)Lydersentechnique.Theblacklineisthe1

:

1diagonal.
Figures2(a)and2(b)showthattheJobackandLydersentechniquesgivesimilarresultsfor values lowerthan
700

K. Joback technique shows a negative bias for higher than 700

K. This technique gives for the overall
compoundsanRMSEof24.98

K. Thisvalueishigherthanthe19.81

KprovidedbytheLydersentechnique.The
mean biaserror(MBE)for and is4.9and 1.9,respectively. These resultsand Figures2(a) and2(b)
show clearly that Joback technique underpredicts critical temperature, mostly for compounds which can be
condensedontoparticlephase, withhigh boilingtemperature.The experimentalgroupcontributionsprovided
by Lydersen aretherefore more accuratethan thoseprovidedby Joback. Thus,the Lydersentechnique is more
reliablethantheJobacktechniquetoestimate .
Figure3 shows and versus experimentalvalues forasetof117 compounds. TheRMSE is 4.5

atmand
2.6

atm for Joback and Lydersen, respectively. According to Figures 3(a) and 3(b), estimated by Lydersen
matches fairly better ( )experimentaldata than estimated by Joback ( ). Jobacktechnique
considerablyoverpredicts critical pressure with MBE of 1,95

K higherthan 0,39

K obtained with the Lydersen
technique. In fact, besides group contribution, Lydersen technique takes into account molecular weight.
Therefore, the Lydersen technique is retained to the critical pressure estimation in this paper. This is in
agreement with Poling et al. [38] who found that the Lydersen technique is one of the best techniques for
estimatingcriticalproperties.Forthe fivevapor pressureestimationmethods describedpreviously, wewill use
estimated , ,and becausethereisingeneralalackofexperimentaldata.
Figure 3:Estimated criticalpressure forasetof 117species versusexperimentalvaluesfor the(a) Jobacktechnique
and(b)Lydersentechnique.Theblacklineisthe1

:

1diagonal.
Some ofthe fivemethods describedin Section2.3 need , , and , whileothersneedonly and . This
last pure substanceproperty is estimatedbythe Joback technique, andthe twocritical propertiesareestimated
bytheLydersentechnique.
3.2.EvaluationofVaporPressureEstimationMethods
The accuracy of each method is assessed in terms of the mean absolute error (MAE), the main bias error
(MBE),and theroot meansquare error (RMSE)(Table 3). The MBE measures the average difference between
theestimatedandexperimentalvalues,while theMAEmeasurestheaveragemagnitudeofthe error.TheRMSE
also measures the error magnitude, but gives some greater weight to the larger errors. Their expressions are
givenby
In (20), and are the estimated and experimental values of VOC , respectively, and is the total
numberofVOC. Wehavealsousedlinear correlationcoefficientwhichmeasuresthe degreeofcorrespondence
betweentheestimatedandexperimentaldistributions.
The logarithms of vapor pressures estimated at

K for different methods are compared in the scatter
plotsshown in Figure 4for aset of 262

VOC.Corresponding MAE, MBE, and RMSEare given in Table 1. In
this figure,itisclear that allthe five methodsgive similarscatter for vaporpressureshigherthan

atm.The
species concerned are hydrocarbons (Figure 5). For the set of28 tri- and more functionalizedspecies used in
thisstudy,vaporpressuresarelowerthan

atm(Figure8).
Figure 4:Logarithm of estimated vapor pressure of allVOCs used in thisstudy versus experimental values for the
(a)GW,(b)LK,(c)mM,(d)MY,and(e)AWmethods.Theblacklineisthe1

:

1diagonal.
Figure5:Logarithmof estimatedvapor pressureforaset of74hydrocarbonsversusexperimental valuesfor the(a)
GW,(b)LK,(c)mM,(d)MY,and(e)AWmethods.Theblacklineisthe1

:

1diagonal.
Figure4(d)showsthatMYmethodiswellcorrelatedwithexperimentalvalues.Forthismethod,wehaveoneof
the best correlation coefficients . This method shows no systematic bias for vapor pressure lower
than

atm,while itis notthecaseforothermethods. TheMBEfoundhereis 0.027.This valueis oneof the
lowest ones of the total VOC (see Table 1). Thus, the MY method does not show any systematic bias. This
method also provides the smallest values of MAE and RMSE (0.265 and 0.381, resp.). These results are in
agreement with those found by Camredon and Aumont [19] using Ambrose technique to estimate critical
properties. It is also found that this method provides the smallest values of these errors for a set of 74
hydrocarbons (seeTable 2). Those arecompounds with vaporpressurehigher than

atm. Thisresult is not
thesamefor mono-anddifunctionalizedspecieswhoseerrorsaresome ofthelargestones. Thevaporpressures
higher than

atm are fairly well estimated. Using a set of 45 multifunctional compounds, Barley and
McFiggans [21] found that MY method tends to overpredict vapor pressure of lower volatility compounds.
Furthermore, it is important to note that MY method provides one of the poor results for difunctionalized
VOC(seeTable2).Thus, forasetof 32difunctionalizedVOC,estimation valuesfittheexperimentaloneswith
acoefficient (Figure7) whichisthe smallestvalue obtainedforthis classof species.Vaporpressures
are overpredicted with a bias of 0.24, while the RMSE = 0.54 is of the same order of magnitude as those
obtained by othermethods. In contrast, Figure 8 shows that MY method has the best correlation for tri-and
morefunctionalized speciesandistherefore thebestmethod toestimatevapor pressureforthisclass ofspecies.
The systematic errors reported in Table 2 allow us to conclude that assumption. Indeed, the peculiarity of the
MYmethodisthatittakesintoaccountthemolecularstructure.
Table2:MAE,MBE,andRMSEofvaporpressurecomputedbasedonvariousmethods.
Table 3: MAE, MBE, and RMSE of vapor pressure computed based on various methods for each class of
compounds.
Figure 4(c) displays the results for the mM method. This method gives one of the lowest scatterings with a
coefficient andagrees with other methods for the highest vaporpressures. It shows a positivebias
(MBE = 0.026) for the total set of 262

VOC. As the GW method, the mM method tends tooverpredict vapor
pressures lower than

atm. Furthermore, these methods describe vaporisation entropy by taking into
accountvan derWaalsinteractions. Theroot meansquare error(RMSE = 0.442)is close tothoseprovided by
GWandAWmethods.ThemMmethodisthenlessappropriatethanthefourothersforallclassesofVOC.
Figure 5(c) showsthat thepredicted values match the experimental values with a coefficient for 32
difunctionalizedspecies.Forthisclassofspecies,estimatesare providedwithapositivebias(MBE=0.208)and
an RMSE of 0.512. These are the best values obtained from all the five methods (see Table 2) for
difunctionalized species. Thus, mM method is more accurate than others to estimate vapor pressure for
difunctionalized species, but does not provide good results for monofunctionalized (Figure 3) and tri- and
morefunctionalizedspecies(Figure5).
It can be seen in Figure 7 that estimated values provided by GW method are strongly correlated with
experimentalvalues( ) fordifunctionalized species.This methodtends tooverpredictvaporpressure
forthisclassof species(MBE=0.288), butdoes notshowanybiasforotherclasses ofspecies (Table2).Figure
8 shows that we have very acceptable results for tri- and more functionalized species with RMSE and MAE
equalto0.549and0.440,respectively.
Exceptfortri- andmorefunctionalizedspecies (seeFigure8),itisclearfromFigures4to7 thatthe LKmethod
givesaccurate values,based upon best correlation coefficient values.Thismethodisthe secondbestone of the
five methods,but it hasthegreatest systematic bias(RMSE= 0.490,MAE=0.32) forthe total setofVOCand
for difunctionalized species(RMSE =0.70,MAE=0.56). TheMAE ofhydrocarbons andmonofunctionalized
speciesare0.142and0.36,respectively.Forthesespecies,Figures5and6givethebestcorrelations.
Figure 6: Logarithm of estimated vapor pressurefor aset of 128 monofunctionalized species versusexperimental
valuesforthe(a)GW,(b)LK,(c)mM,(d)MY,and(e)AWmethods.Theblacklineisthe1

:

1diagonal.
Figure 7:Logarithm ofestimated vapor pressure fora setof32difunctionalized speciesversusexperimental values
forthe(a)GW,(b)LK,(c)mM,(d)MY,and(e)AWmethods.Theblacklineisthe1

:

1diagonal.
Figure 8: Logarithm of estimated vapor pressure for a set of 28 tri- and more functionalized species versus
experimental values for the (a) GW, (b) LK, (c) mM, (d) MY, and (e) AW methods. The black line is the 1

:

1
diagonal.
TheAW andLKmethods arebothbased onAntoinesequation.Accordingtoallfigures plotted,itis clearthat
these two methods give very similar results. The peculiarity of AW is that, for the monofunctionalized
compounds,thepredictedandexperimentalvaluesarestronglycorrelatedwithacoefficient .
Vapor pressures for a set of 74 hydrocarbons are higher than

atm. It is found for the five methods that
estimated valuesfor thisclassofspeciesarewell correlated(Figure 5). Furthermore,vaporpressures oftri-and
more functionalized species are below

atm (Figure 8). For thisclass of species, LK method yields a weak
correlation and has the largest positive bias. Therefore, this method is the least reliable to estimate vapor
pressurefortri-andmorefunctionalizedspecies.
4.Conclusion
We have evaluated in this studyfive vaporpressureestimation methods usefulfor simulating thedynamics of
atmospheric organic aerosols. These arethe Myrdal andYalkovsky (MY), the Lee andKesler (LK), theGrain-
Watson(GW),themodified Mackay(mM),andtheAmbrose-Walton(AW)methods.Someofthemarebased
onthe Antoineequation, whileothersare basedonthe extendedform oftheClausius-Clapeyron equation.But
all of them take into account boiling temperature and (or) critical temperature . Therefore, Joback
techniquehasbeenusedtoestimate ,whiletheLydersentechniquewasfoundtobebetterfor estimation.
When using Joback to provide the values, LK, AW, and MY are the best three methods for all classes of
species.Moreover,for aset of 262 volatile organic compoundsandas illustrated in thescatter plots and errors
computed, the MY method which appears tobethe best one fails for difunctionalizedspecies.For these latter
species,the mMmethodprovides goodresults,according tothecorrelation coefficient andtheleast
errors reported in Table2.GW methodis the leastreliable,which providesthe lowestresults for allVOCand
also foreach class ofspecies. Predictionsmade withthe AW methodfor monofunctionalized speciesare more
reliablethan thosemade with the other four methodsemploying the Joback technique to provide the . For
vaporpressurehigherthan

atm,allthefivemethodsgivesimilarresults.
This work highlights that the choice of a method to predict vapor pressure of volatile organic compounds
dependsonthenumberoffunctionalgroupsexistinginthespecies.
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