Multiscale Simulations and Mechanics of Biological Materials

454 Pages·2013·12.077 MB·English

MULTISCALE
SIMULATIONS AND
MECHANICS OF
BIOLOGICAL
MATERIALS
MULTISCALE
SIMULATIONS AND
MECHANICS OF
BIOLOGICAL
MATERIALS
Editedby
ShaofanLi
UniversityofCaliforniaatBerkeley,USA
DongQian
UniversityofTexasatDallas,USA
A John Wiley & Sons, Ltd., Publication
Thiseditionfirstpublished2013
(cid:2)C 2013JohnWiley&Sons,Ltd
Registeredoffice
JohnWiley&SonsLtd,TheAtrium,SouthernGate,Chichester,WestSussex,PO198SQ,UnitedKingdom
Fordetailsofourglobaleditorialoffices,forcustomerservicesandforinformationabouthowtoapplyfor
permissiontoreusethecopyrightmaterialinthisbookpleaseseeourwebsiteatwww.wiley.com.
TherightoftheauthortobeidentifiedastheauthorofthisworkhasbeenassertedinaccordancewiththeCopyright,
DesignsandPatentsAct1988.
Allrightsreserved.Nopartofthispublicationmaybereproduced,storedinaretrievalsystem,ortransmitted,inany
formorbyanymeans,electronic,mechanical,photocopying,recordingorotherwise,exceptaspermittedbytheUK
Copyright,DesignsandPatentsAct1988,withoutthepriorpermissionofthepublisher.
Wileyalsopublishesitsbooksinavarietyofelectronicformats.Somecontentthatappearsinprintmaynotbe
availableinelectronicbooks.
Designationsusedbycompaniestodistinguishtheirproductsareoftenclaimedastrademarks.Allbrandnamesand
productnamesusedinthisbookaretradenames,servicemarks,trademarksorregisteredtrademarksoftheir
respectiveowners.Thepublisherisnotassociatedwithanyproductorvendormentionedinthisbook.This
publicationisdesignedtoprovideaccurateandauthoritativeinformationinregardtothesubjectmattercovered.Itis
soldontheunderstandingthatthepublisherisnotengagedinrenderingprofessionalservices.Ifprofessionaladvice
orotherexpertassistanceisrequired,theservicesofacompetentprofessionalshouldbesought.
LibraryofCongressCataloging-in-PublicationData
Multiscalesimulationsandmechanicsofbiologicalmaterials/editedbyProfessorShaofanLi,DrDongQian.
pagescm
Includesbibliographicalreferencesandindex.
ISBN978-1-118-35079-9(cloth)
1.Biomechanics. 2.Biomedicalmaterials–Mechanicalproperties. 3.Multiscalemodeling. I.Li,Shaofan,
editorofcompilation. II.Qian,Dong,editorofcompilation.
QH513.M852013
612.7(cid:3)6–dc23
2012040166
AcataloguerecordforthisbookisavailablefromtheBritishLibrary.
ISBN:9781118350799
Typesetin9/11ptTimesbyAptaraInc.,NewDelhi,India
Contents
AbouttheEditors xv
ListofContributors xvii
Preface xxi
PartI MULTISCALESIMULATIONTHEORY
1 Atomistic-to-ContinuumCouplingMethodsforHeatTransferinSolids 3
GregoryJ.Wagner
1.1 Introduction 3
1.2 TheCoupledTemperatureField 5
1.2.1 SpatialReduction 5
1.2.2 TimeAveraging 6
1.3 CouplingtheMDandContinuumEnergy 7
1.3.1 TheCoupledSystem 7
1.3.2 ContinuumHeatTransfer 8
1.3.3 AugmentedMD 8
1.4 Examples 9
1.4.1 One-DimensionalHeatConduction 9
1.4.2 ThermalResponseofaCompositeSystem 10
1.5 CoupledPhonon-ElectronHeatTransport 12
1.6 Examples:Phonon–ElectronCoupling 14
1.6.1 EquilibrationofElectron/PhononEnergies 14
1.6.2 LaserHeatingofaCarbonNanotube 15
1.7 Discussion 17
Acknowledgments 18
References 18
2 AccurateBoundaryTreatmentsforConcurrentMultiscaleSimulations 21
ShaoqiangTang
2.1 Introduction 21
2.2 TimeHistoryKernelTreatment 22
2.2.1 HarmonicChain 22
2.2.2 SquareLattice 23
vi Contents
2.3 VelocityInterfacialConditions:MatchingtheDifferentialOperator 27
2.4 MBCs:MatchingtheDispersionRelation 30
2.4.1 HarmonicChain 30
2.4.2 FCCLattice 33
2.5 AccurateBoundaryConditions:MatchingtheTimeHistoryKernelFunction 36
2.6 Two-WayBoundaryConditions 39
2.7 Conclusions 41
Acknowledgments 41
References 41
3 AMultiscaleCrystalDefectDynamicsandItsApplications 43
LishengLiuandShaofanLi
3.1 Introduction 43
3.2 MultiscaleCrystalDefectDynamics 44
3.3 HowandWhytheMCDDModelWorks 47
3.4 MultiscaleFiniteElementDiscretization 47
3.5 NumericalExamples 52
3.6 Discussion 54
Acknowledgments 54
Appendix 55
References 57
4 ApplicationofMany-RealizationMolecularDynamicsMethodtoUnderstandthe
PhysicsofNonequilibriumProcessesinSolids 59
YaoFuandAlbertC.To
4.1 ChapterOverviewandBackground 59
4.2 Many-RealizationMethod 60
4.3 ApplicationoftheMany-RealizationMethodtoShockAnalysis 62
4.4 Conclusions 72
Acknowledgments 74
References 74
5 Multiscale,MultiphysicsModelingofElectromechanicalCouplingin
Surface-DominatedNanostructures 77
HaroldS.ParkandMichelDevel
5.1 Introduction 77
5.2 AtomisticElectromechanicalPotentialEnergy 79
5.2.1 AtomisticElectrostaticPotentialEnergy:GaussianDipoleMethod 80
5.2.2 FiniteElementEquilibriumEquationsfromTotalElectromechanical
PotentialEnergy 83
5.3 BulkElectrostaticPiola–KirchoffStress 84
5.3.1 Cauchy–BornKinematics 84
5.3.2 ComparisonofBulkElectrostaticStresswithMolecularDynamics
ElectrostaticForce 86
5.4 SurfaceElectrostaticStress 87
5.5 One-DimensionalNumericalExamples 89
5.5.1 VerificationofBulkElectrostaticStress 89
5.5.2 VerificationofSurfaceElectrostaticStress 91
Contents vii
5.6 ConclusionsandFutureResearch 94
Acknowledgments 95
References 95
6 TowardsaGeneralPurposeDesignSystemforComposites 99
JacobFish
6.1 Motivation 99
6.2 GeneralPurposeMultiscaleFormulation 103
6.2.1 TheBasicReduced-OrderModel 103
6.2.2 EnhancedReduced-OrderModel 104
6.3 MechanisticModelingofFatigueviaMultipleTemporalScales 106
6.4 CouplingofMechanicalandEnvironmentalDegradationProcesses 107
6.4.1 MathematicalModel 107
6.4.2 MathematicalUpscaling 109
6.4.3 ComputationalUpscaling 110
6.5 UncertaintyQuantificationofNonlinearModelofMicro-Interfacesand
Micro-Phases 111
References 113
PartII PATIENT-SPECIFICFLUID-STRUCTUREINTERACTIONMODELING,
SIMULATIONANDDIAGNOSIS
7 Patient-SpecificComputationalFluidMechanicsofCerebralArterieswith
AneurysmandStent 119
KenjiTakizawa,KathleenSchjodt,AnthonyPuntel,NikolayKostov,
andTayfunE.Tezduyar
7.1 Introduction 119
7.2 MeshGeneration 120
7.3 ComputationalResults 124
7.3.1 ComputationalModels 124
7.3.2 ComparativeStudy 131
7.3.3 EvaluationofZero-ThicknessRepresentation 142
7.4 ConcludingRemarks 145
Acknowledgments 146
References 146
8 ApplicationofIsogeometricAnalysistoSimulateLocalNanoparticulateDrug
DeliveryinPatient-SpecificCoronaryArteries 149
ShaolieS.HossainandYongjieZhang
8.1 Introduction 149
8.2 MaterialsandMethods 151
8.2.1 MathematicalModeling 151
8.2.2 ParameterSelection 156
8.2.3 MeshGenerationfromMedicalImagingData 158
8.3 Results 159
8.3.1 ExtractionofNPWallDepositionData 159
8.3.2 DrugDistributioninaNormalArteryWall 160
8.3.3 DrugDistributioninaDiseasedArteryWallwithaVulnerablePlaque 160
viii Contents
8.4 ConclusionsandFutureWork 165
Acknowledgments 166
References 166
9 ModelingandRapidSimulationofHigh-FrequencyScatteringResponses
ofCellularGroups 169
TarekIsmailZohdi
9.1 Introduction 169
9.2 RayTheory:ScopeofUseandGeneralRemarks 171
9.3 RayTheory 173
9.4 PlaneHarmonicElectromagneticWaves 177
9.4.1 GeneralPlaneWaves 177
9.4.2 ElectromagneticWaves 177
9.4.3 OpticalEnergyPropagation 178
9.4.4 ReflectionandAbsorptionofEnergy 179
9.4.5 ComputationalAlgorithm 183
9.4.6 ThermalConversionofOpticalLosses 187
9.5 Summary 190
References 190
10 ElectrohydrodynamicAssemblyofNanoparticlesfor
NanoengineeredBiosensors 193
Jae-HyunChung,Hyun-BooLee,andJong-HoonKim
10.1 IntroductionforNanoengineeredBiosensors 193
10.2 Electric-Field-InducedPhenomena 193
10.2.1 Electrophoresis 194
10.2.2 Dielectrophoresis 195
10.2.3 ElectroosmoticandElectrothermalFlow 198
10.2.4 BrownianMotionForcesandDragForces 199
10.3 GeometryDependencyofDielectrophoresis 200
10.4 Electric-Field-GuidedAssemblyofFlexibleMoleculesinCombinationwith
otherMechanisms 203
10.4.1 DielectrophoresisinCombinationwithFluidFlow 203
10.4.2 DielectrophoresisinCombinationwithBindingAffinity 203
10.4.3 DielectrophoresisinCombinationwithCapillaryActionandViscosity 203
10.5 SelectiveAssemblyofNanoparticles 204
10.5.1 Size-SelectiveDepositionofNanoparticles 204
10.5.2 Electric-PropertySortingofNanoparticles 205
10.6 SummaryandApplications 205
References 205
11 AdvancementsintheImmersedFinite-ElementMethodandBio-Medical
Applications 207
LucyZhang,XingshiWang,andChuWang
11.1 Introduction 207
11.2 Formulation 208
11.2.1 TheImmersedFiniteElementMethod 208
11.2.2 Semi-ImplicitImmersedFiniteElementMethod 210
Contents ix
11.3 Bio-MedicalApplications 211
11.3.1 RedBloodCellinBifurcatedVessels 211
11.3.2 HumanVocalFoldsVibrationduringPhonation 214
11.4 Conclusions 217
References 217
12 ImmersedMethodsforCompressibleFluid–SolidInteractions 219
XiaodongSheldonWang
12.1 BackgroundandObjectives 219
12.2 ResultsandChallenges 222
12.2.1 Formulations,Theories,andResults 222
12.2.2 StabilityAnalysis 227
12.2.3 KernelFunctions 228
12.2.4 ASimpleModelProblem 231
12.2.5 CompressibleFluidModelforGeneralGrids 231
12.2.6 MultigridPreconditioner 232
12.3 Conclusion 234
References 234
PartIII FROMCELLULARSTRUCTURETOTISSUESANDORGANS
13 TheRoleoftheCorticalMembraneinCellMechanics:ModelandSimulation 241
LouisFoucard,XavierEspinet,EduardBenet,andFranckJ.Vernerey
13.1 Introduction 241
13.2 ThePhysicsoftheMembrane–CortexComplexandItsInteractions 243
13.2.1 TheMechanicsoftheMembrane–CortexComplex 243
13.2.2 InteractionoftheMembranewiththeOuterEnvironment 247
13.3 FormulationoftheMembraneMechanicsandFluid–MembraneInteraction 249
13.3.1 KinematicsofImmersedMembrane 249
13.3.2 VariationalFormulationoftheImmersedMCCProblem 251
13.3.3 PrincipleofVirtualPowerandConservationofMomentum 253
13.4 TheExtendedFiniteElementandtheGrid-BasedParticleMethods 255
13.5 Examples 257
13.5.1 TheEquilibriumShapesoftheRedBloodCell 257
13.5.2 CellEndocytosis 259
13.5.3 CellBlebbing 260
13.6 Conclusion 262
Acknowledgments 263
References 263
14 RoleofElastininArterialMechanics 267
YanhangZhangandShahrokhZeinali-Davarani
14.1 Introduction 267
14.2 TheRoleofElastininVascularDiseases 268
14.3 MechanicalBehaviorofElastin 269
14.3.1 OrthotropicHyperelasticityinArterialElastin 269
14.3.2 ViscoelasticBehavior 271
x Contents
14.4 ConstitutiveModelingofElastin 272
14.5 Conclusions 276
Acknowledgments 276
References 277
15 CharacterizationofMechanicalPropertiesofBiologicalTissue:Applicationto
theFEMAnalysisoftheUrinaryBladder 283
EugenioOn˜ate,FacundoJ.Bellomo,VirginiaMonteiro,SergioOller,andLizG.Nallim
15.1 Introduction 283
15.2 InverseApproachfortheMaterialCharacterizationofBiologicalSoftTissuesviaa
GeneralizedRuleofMixtures 284
15.2.1 ConstitutiveModelforMaterialCharacterization 284
15.2.2 DefinitionoftheObjectiveFunctionandMaterialsCharacterization
Procedure 286
15.2.3 ValidationoftheInverseModelforUrinaryBladderTissue
Characterization 287
15.3 FEMAnalysisoftheUrinaryBladder 289
15.3.1 ConstitutiveModelforTissueAnalysis 290
15.3.2 Validation.TestInflationofaQuasi-incompressibleRubberSphere 292
15.3.3 MechanicalSimulationofHumanUrinaryBladder 293
15.3.4 StudyofUrine–BladderInteraction 295
15.4 Conclusions 298
Acknowledgments 298
References 298
16 StructureDesignofVascularStents 301
YalingLiu,JieYang,YihuaZhou,andJiaHu
16.1 Introduction 301
16.2 IdealVascularStents 303
16.3 DesignParametersthatAffectthePropertiesofStents 304
16.3.1 ExpansionMethod 305
16.3.2 StentMaterials 305
16.3.3 StructureofStents 306
16.3.4 EffectofDesignParametersonStentProperties 308
16.4 MainMethodsforVascularStentDesign 308
16.5 VascularStentDesignMethodPerspective 316
References 316
17 ApplicationsofMeshfreeMethodsinExplicitFractureandMedicalModeling 319
DanielC.Simkins,Jr.
17.1 Introduction 319
17.2 ExplicitCrackRepresentation 319
17.2.1 Two-DimensionalCracks 320
17.2.2 Three-DimensionalCracksinThinShells 323
17.2.3 MaterialModelRequirements 323
17.2.4 CrackExamples 323
17.3 MeshfreeModelinginMedicine 327
Acknowledgments 331
References 331
Contents xi
18 DesignofDynamicandFatigue-Strength-EnhancedOrthopedicImplants 333
SagarBhamare,SeethaRamaiahMannava,LeonoraFelon,DavidKirschman,
VijayVasudevan,andDongQian
18.1 Introduction 333
18.2 FatigueLifeAnalysisofOrthopedicImplants 335
18.2.1 FatigueLifeTestingforImplants 335
18.2.2 FatigueLifePrediction 337
18.3 LSPProcess 338
18.4 LSPModelingandSimulation 339
18.4.1 PressurePulseModel 339
18.4.2 ConstitutiveModel 340
18.4.3 SolutionProcedure 341
18.5 ApplicationExample 342
18.5.1 ImplantRodDesign 342
18.5.2 ResidualStresses 342
18.5.3 FatigueTestsandLifePredictions 344
18.6 Summary 348
Acknowledgments 348
References 349
PartIV BIO-MECHANICSANDMATERIALSOFBONESANDCOLLAGENS
19 ArchetypeBlendingContinuumTheoryandCompactBoneMechanics 353
KhalilI.Elkhodary,MichaelStevenGreene,andDevinO’Connor
19.1 Introduction 353
19.1.1 AShortLookattheHierarchicalStructureofBone 354
19.1.2 ABackgroundofGeneralizedContinuumMechanics 355
19.1.3 NotesontheArchetypeBlendingContinuumTheory 356
19.2 ABCFormulation 358
19.2.1 PhysicalPostulatesandtheResultingKinematics 358
19.2.2 ABCVariationalFormulation 359
19.3 ConstitutiveModelinginABC 361
19.3.1 GeneralConcept 361
19.3.2 BlendingLawsforCorticalBoneModeling 363
19.4 TheABCComputationalModel 367
19.5 ResultsandDiscussion 368
19.5.1 PropagatingStrainInhomogeneitiesacrossOsteons 368
19.5.2 NormalandShearStressesinOsteons 369
19.5.3 RotationandDisplacementFieldsinOsteons 370
19.5.4 DampinginCementLines 372
19.5.5 QualitativeLookatStrainGradientsinOsteons 372
19.6 Conclusion 373
Acknowledgments 374
References 374
20 Image-BasedMultiscaleModelingofPorousBoneMaterials 377
JudyP.Yang,Sheng-WeiChi,andJiun-ShyanChen
20.1 Overview 377
20.2 HomogenizationofPorousMicrostructures 379