Dissipative Particle Dynamics Simulation on Bonding Reaction Between Surface Modified Nanoparticles
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摘要
A simulation study was carried out by using dissipative particle dynamics(DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distance between nanoparticles on bonding reaction of coating chains grafted onto nanoparticles. The results show that bonding ratios of coated chains strongly depend on the length and density of coating chains. For nanoparticles with different coating densities, the optimum chain length for bonding reaction are varied. The rigidity of coating chains exhibits vigorous effects on bonding reaction that highly depends on chain lengths. DPD simulation can be used to study the bonding reaction between coated nanoparticles, which may help experimental synthesis of nanocomposites with excellent properties.
A simulation study was carried out by using dissipative particle dynamics(DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distance between nanoparticles on bonding reaction of coating chains grafted onto nanoparticles. The results show that bonding ratios of coated chains strongly depend on the length and density of coating chains. For nanoparticles with different coating densities, the optimum chain length for bonding reaction are varied. The rigidity of coating chains exhibits vigorous effects on bonding reaction that highly depends on chain lengths. DPD simulation can be used to study the bonding reaction between coated nanoparticles, which may help experimental synthesis of nanocomposites with excellent properties.
A simulation study was carried out by using dissipative particle dynamics(DPD) method to explore the effects of properties of coating chains, such as length, density, rigidity of polymer chains, as well as the distance between nanoparticles on bonding reaction of coating chains grafted onto nanoparticles. The results show that bonding ratios of coated chains strongly depend on the length and density of coating chains. For nanoparticles with different coating densities, the optimum chain length for bonding reaction are varied. The rigidity of coating chains exhibits vigorous effects on bonding reaction that highly depends on chain lengths. DPD simulation can be used to study the bonding reaction between coated nanoparticles, which may help experimental synthesis of nanocomposites with excellent properties.
引文
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[13]FarahK,Karimi-VarzanehH A,Müller-PlatheF,etal.Reactive Molecular Dynamics with Material-specific Coarse-grained Potentials:Growth of Polystyrene Chains from Styrene Monomers[J]. Journal of Physical Chemistry B, 2010, 114:13 656-13 666
[14]Farah K, Müller-Plathe F, B?hm M C. Classical Reactive Molecular Dynamics Implementations:State of the Art[J]. Chemphyschem, 2012,13:1 127-1 151
[15]PlimptonS.FastParallel AlgorithmsforShort-RangeMolecular Dynamics[J]. Journal of Computational Physics, 2000, 117(1):1-19
[16]Cini M,FucitoF,SbragagliaM.GrandCanonicalEnsemble.Solved Problems in Quantum and Statistical Mechanics[M]. Milan:Springer,2012
[17]BehlingRE, WilliamsB A,StaadeBL,etal.InfluenceofGraft DensityonKineticsofSurface-Initiated ATRPofPolystyrenefrom Montmorillonite[J]. Macromolecules, 2009, 42:1 867-1 872
[18]LitschauerM,PeterlikH,NeouzeM A.Nanoparticles/IonicLinkers of Different Lengths:Short-Range Order Evidenced by Small-Angle X-ray Scattering[J]. J. Phys. Chem. C, 2009, 113:6 547-6 552
[19]Dell’ErbaIE,HoppeCE,WilliamsRJJ.SynthesisofSilver NanoparticlesCoatedwithOH-FunctionalizedOrganicGroups:DispersionandCovalentBondinginEpoxyNetworks[J].Langmuir,2009, 26:2 042-2 049
[2]Wang L, Xu L, Kuang H, et al. Dynamic Nanoparticle Assemblies[J].Accounts of Chemical Research, 2012, 45:1 916-1 926
[3]Vasquez Y, Kolle M, Mishchenko L, et al. Three-Phase Co-assembly:In Situ Incorporation of Nanoparticles into Tunable, Highly Ordered,Porous Silica Films[J]. Acs Photonics. 2013, 1:53-60
[4]Poyraz S, Liu Z, Liu Y, et al. One-step Synthesis and Characterization ofPoly(o-toluidine)Nanofiber/MetalNanoparticleComposite Networks as Non-enzymatic Glucose Sensors[J]. Sensors&Actuators B Chemical, 2014, 201(5):65-74
[5]Devries GA,Brunnbauer M,Hu Y,etal.Divalent Metal Nanoparticles[J]. Science, 2007, 315(5810):358-61
[6]HussainI,BrustM,BarauskasJ,etal.ControlledStepGrowthof MolecularlyLinkedGoldNanoparticles:FromMetallicMonomers toDimerstoPolymericNanoparticleChains[J].Langmuirthe Acs Journal of Surfaces&Colloids, 2009, 25(4):1 934-1 939
[7]Petrus P, Lísal M, Brennan J K. Self-Assembly of Lamellar-and Cylinder-Forming Diblock Copolymers in Planar Slits:Insight from Dissipative Particle Dynamics Simulations[J]. Langmuir the Acs Journal of Surfaces&Colloids, 2010, 26:14 680-14 693
[8]LitschauerM,PeterlikH,NeouzeM A.Nanoparticles/IonicLinkers of Different Lengths:Short-Range Order Evidenced by Small-Angle X-ray Scattering[J]. J. Phys. Chem. C, 2009, 113:6 547-6 552
[9]Terrón-Mejía K A, López-Rendón R, Goicochea A G. A New Effective PotentialforColloidalDispersionswithPolymerChainsEmerging from Mesoscopic Scale Interactions. in High Performance Computer Applications[M]. Milan:Springer International Publishing, 2015
[10]Groot R D, Madden T J. Dynamic Simulation of Diblock Copolymer MicrophaseSeparation[J].JournalofChemicalPhysics,1998,108:8 713-8 724
[11]Groot R D. Applications of Dissipative Particle Dynamics[J]. Lecture Notes in Physics, 2004, 640:2 272-2 272
[12]Cheng J, Vishnyakov A, Neimark A V. Morphological Transformations in Polymer Brushes in Binary Mixtures:DPD Study.[J]. Langmuir the Acs Journal of Surfaces&Colloids, 2014, 30:12 932-12 940
[13]FarahK,Karimi-VarzanehH A,Müller-PlatheF,etal.Reactive Molecular Dynamics with Material-specific Coarse-grained Potentials:Growth of Polystyrene Chains from Styrene Monomers[J]. Journal of Physical Chemistry B, 2010, 114:13 656-13 666
[14]Farah K, Müller-Plathe F, B?hm M C. Classical Reactive Molecular Dynamics Implementations:State of the Art[J]. Chemphyschem, 2012,13:1 127-1 151
[15]PlimptonS.FastParallel AlgorithmsforShort-RangeMolecular Dynamics[J]. Journal of Computational Physics, 2000, 117(1):1-19
[16]Cini M,FucitoF,SbragagliaM.GrandCanonicalEnsemble.Solved Problems in Quantum and Statistical Mechanics[M]. Milan:Springer,2012
[17]BehlingRE, WilliamsB A,StaadeBL,etal.InfluenceofGraft DensityonKineticsofSurface-Initiated ATRPofPolystyrenefrom Montmorillonite[J]. Macromolecules, 2009, 42:1 867-1 872
[18]LitschauerM,PeterlikH,NeouzeM A.Nanoparticles/IonicLinkers of Different Lengths:Short-Range Order Evidenced by Small-Angle X-ray Scattering[J]. J. Phys. Chem. C, 2009, 113:6 547-6 552
[19]Dell’ErbaIE,HoppeCE,WilliamsRJJ.SynthesisofSilver NanoparticlesCoatedwithOH-FunctionalizedOrganicGroups:DispersionandCovalentBondinginEpoxyNetworks[J].Langmuir,2009, 26:2 042-2 049