Preface
Chapter1—AdvancesinAtomicandMolecularNanotechnology
Introduction
TheImportanceofNanoscale
AtomicandMolecularBasisofNanotechnology
SomeRecentKeyInventionsandDiscoveries
ScanningTunnelingMicroscope
AtomicForceMicroscope
Diamondoids
Buckyballs
CarbonNanotubes
Cyclodextrins,LiposomeandMonoclonalAntibody
OngoingResearchandDevelopmentActivities
FutureProspectsinNanoscienceandNanotechnology
ConclusionsandDiscussion
SomeImportantRelatedINTERNETSites
Bibliography
Chapter2—NanosystemsIntermolecularForcesandPotentials
Introduction
CovalentandNoncovalentInteractions
InteratomicandIntermolecularPotentialEnergiesandForces
ExperimentalandTheoreticalDevelopmentofInterparticlePotentials
Step(1):AFMMeasurementandEmpiricalModeling
Step(2):TheoreticalModeling
LinearizedAugmentedPlaneWave(LAPW)
Full-PotentialLinearizedAugmentedPlaneWave(FLAPW)
Step(3):DevelopmentofNanoparticlePotentials
PhenomenologicalInteratomicandIntermolecularPotentials
1.InteratomicPotentialsforMetallicSystems
1.1.TheMany-BodyEmbedded-AtomModel(EAM)Potentials
1.2.TheMany-BodyFinnisandSinclair(FS)Potentials
1.3.TheMany-BodySuttonandChen(SC)Long-RangePotentials
1.4.TheMany-BodyMurrell-Mottram(MM)Potential
1.5.TheMany-BodyRafii-TabarandSutton(RTS)Long-RangeAlloyPotentials
1.6.Angular-DependentPotentials
2.InteratomicPotentialsforCovalently-BondingSystems
2.1.TheTersoffMany-BodyC-C,Si-SiandC-SiPotentials
2.2.TheBrenner-Tersoff-TypeFirstGenerationHydrocarbonPotentials
2.3.TheBrenner-Tersoff-TypeSecondGenerationHydrocarbonPotentials
3.InteratomicPotentialforC-CNon-CovalentSystems
3.1.TheLennard-JonesandKiharaPotentials
3.2.Theexp-6Potential
3.3.TheRuoff-HickmanPotential
4.InteratomicPotentialforMetal-CarbonSystem
5.Atomic-SiteStressField
ConclusionsandDiscussion
Bibliography
Chapter3—ThermodynamicsandStatisticalMechanicsofSmallSystems
Introduction
ThermodynamicSystemsinNanoscale
Energy,HeatandWorkinNanosystems
LawsofThermodynamics
TheZerothLaw
TheFirstLaw
TheSecondLaw
TheThirdLaw
StatisticalMechanicsofSmallSystems
ThermodynamicsandStatisticalMechanicsofNonextensiveSystems
Euler'sTheoremofHomogenousFunctions
BoltzmannandBoltzmann-GibbsFormulaeofEntropy
TsallisFormulaofEntropy
MicrocanonicalEnsembleforNonextensiveSystems
CanonicalEnsembleforNonextensiveSystems
ConclusionsandDiscussion
Bibliography
Chapter4—MonteCarloSimulationMethodsforNanosystems
Introduction
GeneratingRandomNumbers
GeneratingUniformlyDistributedRandomNumbersin[0,1)
GeneratingRandomNumbersin[a,b)AccordingtoaGiven
DistributionFunctionP(x)
ImportanceSampling
MonteCarloIntegrationMethod
ApplicationstoNanosystemsComposedofaFewParticles
EquilibriumStatisticalMechanicsandMonteCarloMethod
TheMarkovProcess
ChoiceoftheTransitionFunction
Example
AcceptanceRatiosandChoiceoftheMoves
OtherTrickstoImprovetheSimulationSpeed
ApplicationofMonteCarlotoNonequilibriumProblems
TheLangevinEquation
InteractingSystems
ConclusionsandDiscussion
Bibliography
Chapter5—MolecularDynamicsSimulationMethodsforNanosystems
Introduction
PrinciplesofMDSimulationofNanosystems
IntegrationofNewtonEquationofMotion
1.TheVeletMethod
2.TheLeap-FrogMethod
3.TheVelocity-VerletMethod
4.TheGearPredictor-CorrectorMethod
ChoiceoftheTimeIncrementAt
MDSimulationofSystemsinContactwithaHeatBath:Thermostats
1.VelocityScalingThermostat
2.TheNose-HooverExtended-SystemThermostat
3.TheLangevinThermostat
CalculationsResultingfromMDSimulations
ConclusionsandDiscussion
Bibliography
Chapter6—Computer-BasedSimulationsandOptimizationsforNanosystems
Introduction
A.ClassificationofSimulationMethodsBasedonAccuracyandComputationalTime
MethodswiththeHighestDegreeofAccuracy(VeryCPU-Intensive)
MethodswiththeSecondHighestDegreeofAccuracy
Semi-EmpiricalMethods
StochasticMethods
B.ClassificationofOptimizationsinMolecularSimulations
LocalOptimizationMethods
1.SteepestDescentMethod(SDM)
2.DampedNewtonianDynamicsMethod
3.ConjugateGradientsMethod(CGM)
4.Quasi-NewtonMethods
GlobalOptimizationMethods
1.SimulatedAnnealingMethod
2.GeneticAlgorithm
ConclusionsandDiscussion
Bibliography
Chapter7—PhaseTransitionsinNanosystems
Introduction
TheGibbsPhaseRule
PhaseTransitions
AComparisonofPhaseTransitionsBetweenSmallandLargeSystems
Fragmentation
ExperimentalObservationsofPhaseTransitionsinSmallSystems
1.EvaporationofWaterinaSealedNanotube
2.MicellizationandCoacervation
3.AnExampleofCrystallization
ConclusionsandDiscussion
Bibliography
Chapter8—PositionalAssemblyofAtomsandMolecules
Introduction
Positional(orRobotic)Assembly
ScanningProbeMicroscopy
1.Topografiner
2.QuantumMechanicalTunnelingEffect
3.PiezoelectricPhenomena
4.ScanningTunnelingMicroscope(STM)
5.ElectronicsFeedbackLoop
6.AtomicForceMicroscope(AFM)
ApplicationsofSTMforPositionalAssemblyofMolecules
ConclusionsandDiscussion
Bibliography
Chapter9—MolecularSelf-Assembly
Introduction
TheFiveFactorsResponsibleforSelf-Assembly
(1).TheRoleofMolecularBuildingBlocks(MBBs)inSelf-Assembly
(2).TheRoleofIntermolecularInteractionsinSelf-Assembly
(3).Reversibility
(4).MolecularMobility
(5).ProcessMedium
SomeExamplesofControlledSelf-Assemblies
(A).Self-AssemblyUsingSolidSurfaces-Immobilization
Techniques
(A-1).AffinityCouplingviaAntibodies
(A-2).AffinityCouplingbyBiotin-Streptavidin
(Bio-STV)SystemandItsModification
(A-3).ImmobilizedMetalIonComplexation(IMIC)
(A-4).Self-AssembledMonolayer(SAM)
(A-4-1).PhysicalAdsorption
(A-4-2).InclusioninPolyelectrolytesor
ConductingPolymers
(A-4-3).InclusioninSAM
(A-4-4).Non-OrientedAttachmenttoSAM
(A-4-5).OrientedAttachmenttoSAM
(A-4-6).DirectSite-SpecificAttachmenttoGold
(A-5).StrainDirectedSelf-Assembly
(A-6).DNADirectedSelf-Assembly
(A-7).Self-AssemblyonSiliconSurfaces
(B).Self-AssemblyinFluidMedia
ConclusionsandDiscussion
Bibliography
Chapter10—DynamicCombinatorialChemistry
Introduction
DynamicCombinatorialLibrary(DCL)
ChallengesandLimitationsinDesigningaDCL
(i)TheNatureofDCLComponentsandTemplates
(ii)TheTypesofIntermolecularInteractionsinDCL
(iii)ThermodynamicConditions
(iv)MethodsofaDCLAnalysis
MolecularRecognition
SomeExamplesandApplicationsofDCL
Host-GuestChemistry
ConclusionsandDiscussion
Bibliography
Chapter11—MolecularBuildingBlocks—Diamondoids
Introduction
MolecularBuildingBlocks
Diamondoids
SomePhysicalandChemicalPropertiesofDiamondoid
Molecules
SynthesisofDiamondoids
GeneralApplicationsofDiamondoids
ApplicationofDiamondoidsasMBBs
DiamondoidsforDrugDeliveryandDrugTargeting
DNADirectedAssemblyandDNA-Adamantane-Protein
Nanostructures
DiamondoidsforHost-GuestChemistry
ConclusionsandDiscussion
Bibliography
Glossary
Index
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