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Hamaker2.1

Acolloidalstabilitytoolkit

May2010

UliAschauer

Laboratoiredetechnologiedespoudres

EcolepolytechniquefdraledeLausanne

Lausanne,Switzerland

ChemistryDepartment

PrincetonUniversity

Princeton,USA

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TableofContentsIntroduction................................................................................................................................................... 3

Howtocite.................................................................................................................................................... 3

Theinterface................................................................................................................................................. 3

Menus........................................................................................................................................................ 4

Doubleclickfilestoopen...................................................................................................................... 4Controllingtheplot................................................................................................................................... 5

Theplotpane............................................................................................................................................. 5

Creatingandmodifyingseries................................................................................................................... 6

Theoreticalbackground................................................................................................................................. 9

Interactioncalculations............................................................................................................................. 9

Stabilityevaluation.................................................................................................................................... 9

Thebuiltinmodels...................................................................................................................................... 11

Dispersion(vdW)..................................................................................................................................... 11

Hamaker.............................................................................................................................................. 11

Gregory................................................................................................................................................ 11

Vincent................................................................................................................................................ 11

Effective............................................................................................................................................... 12

Electrostatic............................................................................................................................................. 12

HHF...................................................................................................................................................... 12

LSA....................................................................................................................................................... 12

Steric........................................................................................................................................................ 13

Bergstrom............................................................................................................................................ 13

Writingpluginmodels................................................................................................................................ 14

Setupyourenvironment......................................................................................................................... 14

Implementtheinteractionfunctions...................................................................................................... 14

Compiletheplugin.................................................................................................................................. 17

Contact........................................................................................................................................................ 18

Annex........................................................................................................................................................... 19Annex1:Exceldataformat..................................................................................................................... 19

Annex2:APIdefinition............................................................................................................................ 20

hamaker2.Serie................................................................................................................................... 20

hamaker2.Particle............................................................................................................................... 20

hamaker2.Medium.............................................................................................................................. 20

Versionhistory............................................................................................................................................ 21

Version2.0.0............................................................................................................................................ 21

Version2.1.0............................................................................................................................................ 21

Version2.1.1............................................................................................................................................ 21

References................................................................................................................................................... 22

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IntroductionHamaker2.0isaprogramforthepredictionofthecolloidalstabilityofsuspensions.Itallowsthestudyof

interactionbetweendissimilarparticlesasa functionofanyvariableofthesystem,thereforeenabling

scientistsandengineerstounderstandwhataspectscontrolthestability(orinstability)oftheirsystemsandhowtoachievetherequireddegreeofstability.

HowtociteAnarticlefeaturingHamaker2iscurrentlyinpress.Pleaseciteasfollows:

U.Aschauer;O.BurgosMontes;R.Moreno;P.Bowen,JournalofDispersionScienceandTechnology in

Press

Please check backwith the author (uli.aschauer@epfl.ch) for the latest status of this paper prior to

submittingyourworkwiththeabovecitation.

TheinterfaceAfter double clicking the Hamaker2 application, you will see themain window. The Hamaker 2.0

windowisdividedintothreemainparts(Figure1).Inthetopmostpartonecontrolstheplotdisplayand

axes.Below follows theplottingpanewhere the graphicsaredisplayed (andmanipulated for the3D

case).Thebottommostpartfinallyallowstocontrolthedifferentseriestodisplay.ContrarytoHamaker

1.xitisnowpossibletocontrolallaspectsofthesystemforeachoftheseries.

Figure1:TheHamaker2.0mainwindow

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Menus

For themomentHamaker2.0 ismostlycontrolled troughelements in themainwindowand contains

onlyonemenuwiththemostessentialitems(Figure2).

Figure2:The"File"menu Openallows reopeningapreviouslysaved.ham2 file.Thesamecanalsobeachievedby

doubleclickinga.ham2file(seebelow).

Savewillsavethecurrentlyopen filetodisk. Ifno locationhasbeenspecified(bypreviouslysavingtodiskoropeningfromdisk),apromptforthelocationwillappear.

Saveaswill save thecurrentlyopen file todiskaswell,however the locationpromptwillappearinanycase,allowingtosavetoadifferentlocation(i.e.preventingapreviousversionof

the filefrombeingoverwritten).

Exportwillsavethefile inadifferent format,readablebyanotherapplication.Thefollowingchoicesareavailable:

o Excel:Savesthedatainatabseparatedtextformat,whichcanbereadusingMicrosoftExcel.Thedataformatcanbefoundintheannex.

QuitwillterminateHamaker2.0.Incasethereareunsavedchangedyouwillbepromptedtosaveyourdocument.

Doubleclick

files

to

open

Inordertoopen.ham2filesbydoubleclickingthem,the.ham2filetypehastobeassociatedwith

theHamaker2.exeapplication.Thisstepisoperatingsystemdependent.

OnMicrosoftWindows:Rightclickthe.ham2 fileandchooseOpenwith fromthepopupmenu.ThenbrowsefortheHamaker2.exeapplicationonyourharddriveandselecttheAlways

usetheselectedprogramtoopenthiskindoffilecheckbox.

OnMacOSX:Right click the .ham2 fileand choose Get Info.Under OpenWith: selectOther thenbrowse to theHamaker2.appapplicationon yourharddriveand then click the

ChangeAllbutton.

OnLinux:Windowsystemdependent.Pleaseconsultyoursystemsmanualfordetails.

Nowyoucanopen.ham2filesbydoubleclickingthefile.

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Controllingtheplot

Theplotappearancecanbecontrolledinthefollowingpanel(Figure3).

Figure3:TheplotcontrolpanelThefollowingoptionsareavailable:

Plottype:o 2D:plotstheinteractionpotentialasafunctionofasinglevariable(specifiedusingthe

pulldownmenuVariable1,seebelow).

o 3D:plotstheinteractionpotentialasafunctionoftwovariables(specifiedbythetwopulldownmenusVariable1andVariable2respectively)asasurface.

o Potential:plotstheinteractionpotentialontheyaxis(normalizedbykT)o

Force:plotsthe force (firstderivativeofthepotentialwith respecttoseparation)ontheyaxis(normalizedbykT/nm)

Variable1:The (primary)plotvariable. Incaseofa2Dplot the interactionpotentialwillbeplottedasafunctionofthisvariable.Incaseofa3Dplotthisvariablewillbethefirstcoordinate

axis.

o Range:givestherangeofthefirstvariable,whichwillbecalculated. Variable2:Thesecondaryplotvariable.Onlyactiveincasea3Dplotisselected.

o Range:givestherangeofthesecondvariable. Interactionaxis:givestherangeof the interactionpotentialtobedisplayed.Usethistocap

theplotandnottodisplayverylargevalues(interactionminima).

Theplotpane

Theplotpaneiswherethecurrentlyactiveplotisdisplayed(andmodifiedinthecaseofa3Dplot).

Figure4:Exampleofa2Dand3DplotA2DplotshowstheinteractionpotentialasafunctionoftheselectedVariable1inthegivenrange.A

3Dplot shows the interactionpotentialasa functionorVariable1andVariable2 in the selected

rangesrespectively.Inthecaseofa3Dplotthefollowingactionscanmodifythewaytheplotisviewed:

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Dragleftmousebutton:Translatethegraphinthewindow Drag rightmouse button: Rotate the graph. The rotation is done using trackballmode. This

meansthatwhendragginginthecenterofthescreenthegraphwillberotatedaroundthetwo

axeslyinginthescreenplanewhereasclosetothebordersofthescreenarotationaroundthe

axisnormaltothescreenwillbeperformed.

Mousewheel:Zoominoroutofthegraph.Creatingandmodifyingseries

Seriesarecreatedandmodifiedinthebottommostsectionofthewindow(Figure5).

Figure5:Theseriespane ThepopupmenuSeriecontrolsonwhichoftheseriesthemodificationswillbeapplied. ByclickingtheAddbuttonyoucanaddanewserie.Thenewseriewillbeplacedattheend

andbenamedUntitledSerieNwhereNisaconsecutivenumber.

TheDuplicatebuttoncreatesacopyofthecurrentlyactiveserie.ThenewseriewillbenamesCopyofXwhereXisthenameofthecurrentlyactiveserie.

TheDeletebutton isonlyactivewhenmorethanoneserieexist.Itwillremovethecurrentlyactiveserie.

Theboxbelowcontainsallparametersaboutaserie,whichcanbechanged.

Name:thenameusedtoidentifytheserieasitwillbedisplayedintheSeries:popupmenuandintheoutputfiles.

Visible:controlsiftheserieisdisplayedornot. Color:Dependingonthetypeoftheplotthisparametercontrols:

o 2D:thelinecoloroftheploto 3D:thesurfacecoloroftheplot

Grid:hasaneffectonlyinthe3Dplot.Willchangethecolorofthelinegriddisplayedontopofthesurface.

Dispersion:willcontrolwhichdispersionmodelisused.Foradescriptionofthebuiltinmodelssee below. Plugin models should provide their own documentation. If a model requires

additionalparameters,thesecanbeaccessedusingtheParametersbutton.

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Electrostatic:will controlwhichelectrostaticmodel isused.Foradescriptionof thebuiltinmodelsseebelow.Pluginmodelsshouldprovidetheirowndocumentation.Ifamodelrequires

additionalparameters,thesecanbeaccessedusingtheParametersbutton.

Steric:will controlwhich stericmodel is used. For a description of the builtinmodels seebelow.Pluginmodelsshouldprovidetheirowndocumentation. Ifamodelrequiresadditional

parameters,thesecanbeaccessedusingtheParametersbutton.

Misc: gives the possibility to include interaction potentials, which are not of dispersion,electrostaticorstericnature(i.e.magneticinteraction).Therearenobuiltinmodelsofthiskind,

onlypluginswillshowup.ClickingtheDefinebuttonwillshowthefollowingdialog(Figure

6).

Figure6:The"misc"dialogOn the left theavailablemodelsaredisplayed.Uponselecting them theycanbeactivated (by

checking the Active box) or deactivated and if they require additional parameters, the

AdditionalParameterscanbeclickedtosetthese. Stability will allow setting the parameters for the stability calculation using the following

dialog(Figure7).

Figure7:ThestabilitycalculationdialogThe concentrations of particles of type 1 and 2 (for a binary system) are given inwt. %

calculatedaccordingto:

powder

w

medium

mc

m (1)

Timedefinesthetime forwhich thesuspensionshouldremainstable.ViscousDrag finallyallows selecting a calculationmodel including viscous drag (not implemented yet). Formore

detailonthestabilitycalculationsseefurtherdown.

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TheShow inplotboxcontrols if the stability line isdisplayed in theplot (samecoloras theseriebutdashed).

Required barrier is the value of the interaction potential barrier required to preventagglomerationinthespecifiedsystemforthespecifiedtime.

Constant distance is the distance to be used for interaction potential calculations in casedistanceisnotselectedasaplotvariable.

ThetemperatureofthesystemisgivenbyTemperature. The Medium button allows defining the properties of the suspension medium using the

followingdialog(Figure8).

Figure8:ThedialogtodefinethesuspensionmediumDensitydefinesthedensityofthe fluidmediumandDielectricConstantgives itsdielectricconstant. The table below controls the contents of the system. Species may be added and

removedusing theAddandDeletebuttons.EachentryhasaLabelwhich is foreaseof

identificationonly.TheValencegives the specieschargewhereas theConcentrationgives

themolarconcentrationofthespecies.

The Particle

1

Defineand Particle

2

Definebuttonsallowdefining theparticles in the

systemusingthefollowingdialog().Pleasenotethatthebuttonforparticle2isonlyactiveifthe

HeterogeneousSystemboxisticked.

Figure9:ThedialogtodefineparticlepropertiesParameterstobegivenaretheHamakerConstant,theDensity,theParticleDiameter,theZetaPotentialaswellas the ZetaPotentialPlanewhich is thedistance from the surfacewherethezetapotentialismeasured.TheListbuttonallowsyoutoselecttheoftenhardto

findHamakerconstantsfromawebbasedrepository.

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Theoreticalbackground

Interactioncalculations

Hamaker2.0calculatestheinterparticleinteractionwithintheDerjaguin,Landau,VerweyandOverbeck

(DLVO) model, adding contributions for interactions other than van der Waals and electrostatic

interaction such as steric interaction models and others. The basic equation describing the total

interparticleinteractionVinHamaker2.0isasfollows:

vdW electrostat steric miscV V V V V (2)

VvdW,VelectrostatandVstericbeing thecontributionsof theattractivevanderWaals, theelectrostaticand

steric interactions respectively.Thesumover theVmisc interactionsallowsaddingacollectionofother

interactions depending on the system in question. For example one could addmagnetic interaction

forcesforparticlesexhibitingthisproperty.

Stability

evaluation

ThestabilityofacolloidalsuspensionisevaluatedaccordingtothemodelpublishedbyIsraelachvili[1].

AparticleofdiameterdanddensitypinasuspensionattemperatureTwillhaveameanBrownian

velocitygivenby:

3

2 2

3

1 1 4 12

2 2 3 2p

p

d kTmv v kT v

d

(3)

Wherek istheBoltzmannconstant.Atagivensuspensionconcentrationc(inwt.%s/l)thenumberof

particlesperunitvolumeNpisgivenasafunctionofthedensitiesoftheparticlespandthemediumm

aswellastheparticlediameterdbydividingthetotalmassofallparticlesmpTbythemassofasingle

particlemp.

3

100

4

3 2

mpT

p

p

p

cm

Nm d

(4)

Forabinary system thenumberofparticlesperunit volume isgivenby the sumof the twoparticle

contributions:

,1 ,2p p pN N N (5)

ThenumberofparticlesalongoneedgeoftheunitvolumeisgivenbythecubicrootofNp,theinverseof

which finallygivesthespacingbetweentwoparticlesalong theedge.This isconsideredastheclosest

interparticlespacingdatequilibrium.

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3

1

p

dN

(6)

Inorder for twoparticles tocollide, theparticlehas to travel the interparticledistancedwhichas its

meanBrownianvelocityvwillrequireatimet,thusthetimebetweencollisions.Thecollisionfrequency

fcisthengivenbytheinverseoft.

1c

vf

t d

(7)

Whereforabinarysystemthemeanvelocityisconsidered:

1 21

2v v v (8)

Theprobabilitypoftwoparticleshavingakineticenergyallowingthemtoovercomeanenergybarrier

Wisgivenby

expW

pkT

(9)

kbeingtheBoltzmannconstantandTthetemperature.Withinatimet,tfccollisionswilloccur,which

meansthatfornoneofthesecollisionsbeingenergeticenoughtoovercomethebarrier is,aminimum

valueforWinordertoavoidenergeticcollisionsandthusagglomerationcanbecalculatedas:

min

1ln

c

W

kT t f

(10)

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Thebuiltinmodels

Dispersion(vdW)

Theusercan choose from the classicalunretarded interactionmodelbyHamaker [2]or the retarded

models byGregory [3] andVincent [4]. In allmodelsAH,eff is the effectiveHamaker constant for the

system,histheparticlesurfacesurfaceseparationanda1anda2aretheparticleradiirespectively.

Hamaker

1 2 1 2

2 2

1 2 1 2 1 2,

2

1 2

2

1 2 1 2

2 2

2 2 2 2 4

6 2 2ln

2 2 4

H eff

ham

a a a a

h a h a h h a h a h a aAV h

h a h a h

h a h a h a a

(11)

Gregory

, 1 2

1 2

9

1 ln 16

5.32

100 10

H eff

gre

A a a bhV h

h a a bh

b

(12)

Vincent

2

, 1

9

1

2

1

1 2

2

82 ln 2 2 ln12

1.01

20.14

100 10

2

H effvin A u h u hbay yV h a y u h y

u h u h y u h y C h u h y

a

b

hx

a

a

y a

C a a h

u x xy x

(13)

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Effective

Thismodel implementstheeffectivedistancedependentapproachfortheHamakerconstantbasedon

dielectricconstantsandrefractiveindices[5].TheHamakerconstantiscalculatedasgiventhefollowing

equationandthenusedintheunretardedmodel(equation11):

222 3 32 2 2

2 2

32 2 2

341

3 4 216 2

p mp m mH p m

p mp m

h n n n hA kT n n

cn n

(14)

Electrostatic

The HoggHealyFrstenau (HHF) [6] as well as the Linear Superposition Approximation (LSA) is

implemented.InallmodelstheionicstrengthIcandtheinverseDebyelengtharecalculatedas:

2

12

0

2

1

2

2 1000

c i i

c A

I c z

kT

e I N

(15)

Whereciandziaretheconcentrationandvalenceofionsinsolutionrespectively,and0thedielectric

constant and the electric constant respectively, k Boltzmanns constant, T the temperature, e the

elementarychargeandNAAvogadrosnumber.

Thesurfacepotentialiscalculatedfromthemeasurablezetapotential via

exp sd (16)

dsbeingthedistancefromthesurfacewherethezetapotentialismeasured.

HHF

2 20 1 2

1 2 1 2

1 2

ln 1 exp ln 1 exphhf

a aV h h h

a a

(17)

LSA

0 1 2 1 21 2

4explsa

a aV h h

a a h

(18)

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Steric

TheclosetohardwallmodelintroducedbyBergstrom[7]isimplemented.

Bergstrom

6

22 1

2

1 2

: 10

2 12 : 22

2 : 0

a

ber a a a

a

h d

a a kT V h d h d d h

a a V

h d

(19)

The parameter da represents the thickness of the adsorbed layer, and the volume fraction of

adsorbent intheadsorbed layer.V isthemolecularvolumeofthesolventand thesolventadsorbent

interactionparameter.

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WritingpluginmodelsTherangeofinteractionmodelsavailableinHamaker2caneasilybeextendedbytheusertroughplugin

modules.Themodulesare compiledjava classes, implementinga certain interface.The following isa

shortdescriptiononhowtoproceedtoimplementanewplugin.

Setupyourenvironment

YourcomputerwillneedtohaveaJDK(javadevelopmentkit)installed.Youmaydownloadthissoftware

fromhttp://java.sun.com/javase/downloads/index.jsp.

Implementtheinteractionfunctions

Letsassumeyouwant towriteanewdispersion interactionmodel.Ourawesomenewmodelcanbe

describedby

( )V h b ah (20)

whichcorrespondstothenotveryphysicalcaseofanlinearlyincreasingpotential.Asyoucanseewewill

needtoimplementtwoparametersaandb,whichareinternaltoourmodel.

Usingyourfavoritetexteditorcreateanewjavafile,i.e.LinearDispersion.java.Thefileisprovidedfor

yourreferenceintheplugins/plugindevelopmentdirectory.

Allpluginsdependonacertainnumberofstandardjavaclasses.Soletsstartbyimportingthese

import java.util.ArrayList;import java.io.BufferedWriter;import java.io.BufferedReader;import java.io.IOException;

We thendefine theclass,which in thiscase implementsDispersionInteractionModel. Ifyouwere to

write another type of model, the classes would implement ElectrostaticInteractionModel,

StericInteractionModelorMiscInteractionModelrespectively.

public class LinearDispersion implementshamaker2.models.dispersion.DispersionInteractionModel {

double a, b;boolean needs_save;

}

Wedefinethetwoneededvariablesaandbasdoubleprecisionrealnumbersjustinsidetheclass.We

alsodefinethevariableneeds_save,which indicates ifthevariablesaandbhavechangedandneedto

besaved;

Withinthisclassweimplementacertainnumberoffunctions:

Public LinearDispersion () {/*default values: potential raises linearly from -5kT and becomes repulsive

at 10nm*/a = 5/1E-8;b= 5;needs_save = false;

}

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Istheconstructorandshouldinitializeallinternalvariablesyourpluginrequirestotheirdefaultvalues.

public String name() {

return "Linear Dispersion Interaction";}

Returnsthenameoftheinteractionfunction(displayedinthecorrespondingHamaker2menuoncethe

pluginisinstalled).

public String reference() {return "Hyper Colloids, 12(4), 150-153, (2008)";

}

Return the reference,where themodel can be found. This is displayed as the user hovers over the

correspondingmenuitem.

public boolean additionalParameters() {return true;

}

If themodel has additional parameters,which can be set using the more dialog (see below), this

functionshouldreturntrue.

public void showMoreDialog() {MoreDialog dialog = new MoreDialog();

}

Wesimplycallthemoredialog,whichisdefinedfurtherdownintheclass.

public double interactionPotential(hamaker2.Serie serie) {return b + a * serie.getDistance();

}public double interactionForce(hamaker2.Serie serie) {

return a;

}

These are themainworkhorses of the plug in: They return the interaction potential and the force

respectively. The builtinmodels implement the force as analytic functions; pluginsmay also use a

numericalwaytoobtaintheforce,which ishoweverdiscouragedforreasonsofprecision.Seeannex2

for a list of function exported by Serie and contained objects, which are likely to be used in the

calculationofthepotentialandforce.

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public ArrayList plotVariables() {return new ArrayList();

}

Returnanarrayofvariablesagainstwhichtheusermayplot.Wedontwanttoplotagainsteitheraorbsowereturnanemptyarray.

public boolean getNeedsSave() {return needs_save;

}

Wereturnifthemodelparametershavechangedandifasaconsequencesavingisrequired(i.e.Doyou

wanttosavedialoguponclosingofHamaker2).

public void save(BufferedWriter output) {output.write(String.valueOf(a));output.newLine();output.write(String.valueOf(b));output.newLine();

}

public void load(BufferedReader input) {a = hamaker2.Utils.StringToDouble(input.readLine());b = hamaker2.Utils.StringToDouble(input.readLine());

}

Herewewriteandreadthemodelparameterstoorfromafile.Itisimportanttowriteandreadinthe

samesequence.

public LinearDispersion duplicate() {LinearDispersion copy = new LinearDispersion ();copy.a = a;copy.b = b;copy.needs_save = true;return copy;

}

Toallow fordeepcopyingofseriestheduplicate function isused.Herethepluginshouldcreatea

new Instance of itself and fill the values bymaking adeep copy of itself.Objects (if any) should be

cloned,whileprimitivevalues (double, int,boolean)maybeassignedasusualusing the=operator.Theneeds_savevariableistobesettotrueasduplicatingconsistsinanoperationrequiringsavingof

data.

Thefollowingisaverysimpleimplementationofthemoredialog.Acompletedescriptionisbeyondthe

scope of this manual, however a programmer proficient withjava and swing should not have any

problemswiththiscode.Pleaserefertocommentsinthecodeforbasicexplanations.

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private class MoreDialog extends javax.swing.JDialog {

public MoreDialog() {//initialize the dialog and componentssuper((java.awt.Frame)null, true);javax.swing.JLabel a_label = new javax.swing.JLabel("A:");javax.swing.JLabel b_label = new javax.swing.JLabel("B:");a_field = new javax.swing.JFormattedTextField(String.valueOf(a));b_field = new javax.swing.JFormattedTextField(String.valueOf(b));

//create the ok and cancel buttons and attach the corresponding actionsjavax.swing.JButton okButton = new javax.swing.JButton("OK");okButton.addActionListener(new java.awt.event.ActionListener() {

public void actionPerformed(java.awt.event.ActionEvent evt) {//extract changed valuesa = hamaker2.Utils.StringToDouble(a_field.getText());b = hamaker2.Utils.StringToDouble(b_field.getText());//close the dialogsetVisible(false);//notify hamaker 2 that we need to save new dataneeds_save = true;

}});

javax.swing.JButton cancelButton = new javax.swing.JButton("Cancel");cancelButton.addActionListener(new java.awt.event.ActionListener() {

public void actionPerformed(java.awt.event.ActionEvent evt) {//simply close the dialog

setVisible(false);}});

//create a simple grid layout and pack in the componentsjava.awt.GridLayout layout = new java.awt.GridLayout(3,2);getContentPane().setLayout(layout);getContentPane().add(a_label);getContentPane().add(a_field);getContentPane().add(b_label);getContentPane().add(b_field);getContentPane().add(cancelButton);getContentPane().add(okButton);pack();

//set the dialog to destroy when closingsetDefaultCloseOperation(javax.swing.WindowConstants.DISPOSE_ON_CLOSE);

//make it visiblesetVisible(true);

}

//fields that need to be accessible in the action methodsprivate javax.swing.JFormattedTextField a_field;private javax.swing.JFormattedTextField b_field;

}

Compiletheplugin

Place the LinearDispersion.java file in the pluginsdirectorywithin yourHamaker2directory.Now

open a terminal (Windows: Start Menu>Run, type cmd, Mac: Open Applications/Utilities/Terminal,

Linux: Depends on window system, most often right click and select New Terminal from menu).

NavigatetoyourHamaker2/pluginsdirectory(usingthecommandcd).Thenexecuteonwindows

C:\Program Files\Java\jdk1.6.0_11\bin\javac" -classpath plugindevelopment\classes LinearDispersion.java

oronmac/linux

javac classpath plugin development/classes LinearDispersion.java

Ifyourcodecontainsnoerrors,youshouldgetafileLinearDispersion.class inthepluginsdirectoryand

uponstartingofHamaker2youshouldseeyourbrandnewplugininthecorrespondingmenu.

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ContactPlease contact the author at uli.aschauer@epfl.ch or aschauer@princeton.edu in case you have

questions or comments. If emails remainunansweredor bounce (Imay havemoved to anewpost)

pleaseaddressemailstopaul.bowen@epfl.ch.

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Annex

Annex1:Exceldataformat

For a 2D plot the datawill be saved as follows (vi is the ith variable value and Pij is the interaction

potentialoftheithvariablevalueforthejthserie):

VariableName NameSeries1 NameSeries2 v1 P11 P12

v2 P21 P22

vn Pn1 Pn2

Thismeansthefirstcolumncontainstheinterparticledistance(surfacetosurface),whicharethexaxis

values for all series. The following columns contain the interactionpotentials (inunitsof kT) for the

differentseries,onepercolumn.

Fora3Dplotthedataissavedasfollows(v1iisthe ithvariablevalueofvariable1,v2jisthejthvariable

value of variable 2 and Pij is the potential for the ith and jth variable value for variable 1 and 2

respectively):

Series1NameVariable1Namev11 v12 v1n

Variable2Name v21 P11 P21 Pn1v22 P12 P22 Pn2

v2m P1m P2m Pnm

Series2Name

Thismeans that there isoneblock (boldborder)per series. In theblock is the top left cell the series

name.Thenfollowsinthe3rdlineand2ndcolumnthevariablevalueswiththeirrespectivenamesinline2

andcolumn1respectively.Theinsideofthematrixthencontainsthevaluesforeachvariablevaluepair.

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Annex2:APIdefinition

hamaker2.Serie

//return the interparticle distance in mpublic double getDistance() ;

//return the temperature in K

public double getTemperature();

//returns if the system contains two types of particlespublic boolean getHeterogeneous();

//return the particle 1 or 2 respectivelypublic hamaker2.Particle getParticle1();public hamaker2.Particle getParticle2();

//return the mediumpublic hamaker2. Medium getMedium();

hamaker2.Particle

//returns the hamaker constant in Jpublic double getHamakerConstant();

//returns the density in kg/m3public double getDensity();

//returns the particle diameter or radius in mpublic double getDiameter();public double getRadius();

//returns the zeta potential in Vpublic double getZetaPotential();

//returns the origin of the electrostatic interaction wrt the surface in mpublic double getElectrostaticOrigin();

hamaker2.Medium

//return the density in kg/m3

public double getDensity();

//return the dielectric constantpublic double getDielectricConstant();

//returns the number of species in the electrolytepublic int getNumElectrolyteComponents();

//returns the label, valence and concentration of electrolyte component i//according to java standard (i=0..n-1) where n = getNumElectrolyteComponents();public String getElectrolyteComponentLabel(int i);public double getElectrolyteComponentValence(int i);public double getElectrolyteComponentConcentration(int i);

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Versionhistory

Version2.0.0

Initialrelease

Version2.1.0

Bugfixes:

Fixed a shallowcopy bug inmodelswith More dialogs,which resulted in parameters tochangeforallseriessimultaneouslywhenchangingoneserie.

Fixedabugintheformattingoftherequiredbarrierwhenchangingstabilityparameters.Newfeatures:

Addedforceplotting AddedtheEffectiveDispersionmodel,whichcalculatesHamakerconstantsontheflybasedon

dielectricconstantsandrefractiveindices.

Version2.1.1

BugFixes:

Electrostatic,StericandMiscPluginsnothandledcorrectly. PluginAPIwasmissingclassesforparticleandmedium.

7/30/2019 Hamaker 2.1

22/22

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References[1] J.N.Israelachvili,IntermolecularandSurfaceForces.AcademicPress:SanDiego,1991.

[2] H.C.Hamaker,Physica1937,4,10581072.

[3] J.Gregory,JournalofColloidandInterfaceScience1981,83,(1),138145.

[4] B.Vincent,JournalofColloidandInterfaceScience1973,42,(2),270285.[5] W.B.Russel;D.A.Saville;W.R.Schowalter,ColloidalDispersions.CambridgePress:Cambridge,

U.K.,1985.

[6] R.Hogg;T.W.Healy;D.W.Fuerstenau,Transactionsof theFaradaySociety1966,62, (522P),

16381651.

[7] L.Bergstrom;C.H.Schilling;I.A.Aksay,JournaloftheAmericanCeramicSociety1992,75,(12),

33053314.