Nitin K. Hansoge
Northwestern University
Penetration (firestop)Complex fluidPhysicsStatistical physicsConfiguration entropySurrogate modelDissipationStarsNanoparticleComposite materialRenormalizationEpoxyNanotechnologyThermosetting polymerNanocrystalChain (algebraic topology)Mesoscopic physicsGranularityBiological systemEnergy (signal processing)Thin filmDegree of polymerizationMaterials scienceModulusDegrees of freedom (physics and chemistry)Condensed matter physicsPolycarbonatePolystyreneMethyl methacrylateScale (ratio)CelluloseStiffnessBallistic impactBisphenol A diglycidyl etherMolecular simulationDesign spaceUniversal relationComputational designImpact resistanceStar polymerDesign elements and principlesAtmospheric temperature rangeMolecular physicsChemical engineeringRelaxation (NMR)ProjectilePolymerPicosecondExperimental dataMolecular dynamicsGaussian processFragilityMetamodelingDispersion (chemistry)Force field (chemistry)NanocompositeToughness
13Publications
4H-index
70Citations
Publications 12
Newest
#1Andrea GiuntoliH-Index: 4
#2Nitin K. HansogeH-Index: 4
Last. Sinan KetenH-Index: 34
view all 6 authors...
A persistent challenge in predictive molecular modeling of thermoset polymers is to capture the effects of chemical composition and degree of crosslinking (DC) on dynamical and mechanical properties with high computational efficiency. We established a new coarse-graining (CG) approach that combines the energy renormalization method with Gaussian process surrogate models of the molecular dynamics simulations. This allows a machine-learning informed functional calibration of DC-dependent CG force ...
#1Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
#2Agam Gupta (NU: Northwestern University)
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
view all 5 authors...
Understanding the interactions between polymer-grafted nanoparticles is imperative to predict the macroscale mechanical properties of the nanocomposites they form. Molecular dynamics simulations ca...
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#1Nitin K. HansogeH-Index: 4
#2Sinan KetenH-Index: 34
Source
#1Andrea Giuntoli (NU: Northwestern University)H-Index: 4
#2Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
view all 3 authors...
Abstract Polymeric films with greater impact and ballistic resistance are highly desired for numerous applications, but molecular configurations that best address this need remain subject to debate. We study the resistance to ballistic impact of thin polymer films using coarse-grained molecular dynamics simulations, investigating melts of linear polymer chains and star polymers with varying number ( 2 ≤ f ≤ 16 ) and degree of polymerization ( 10 ≤ M ≤ 50 ) of the arms. We show that increasing th...
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#1Andrea GiuntoliH-Index: 4
#2Zhaoxu MengH-Index: 13
Last. Sinan KetenH-Index: 34
view all 4 authors...
#1Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
#2Sinan Keten (NU: Northwestern University)H-Index: 34
Matrix-free, polymer-grafted nanoparticles, called hairy nanoparticle assemblies (aHNPs), have proven advantageous over traditional nanocomposites, as good dispersion and structural order can be achieved. Recent studies have shown that conformational changes in the polymer structure can lead to significant enhancements in the mechanical properties of aHNPs. To quantify how polymer chemistry affects the chain conformations in aHNPs, here we present a comparative analysis based on coarse-grained m...
5 CitationsSource
#1Wenjie Xia (NDSU: North Dakota State University)H-Index: 20
#2Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
Last. Jack F. Douglas (NIST: National Institute of Standards and Technology)H-Index: 91
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Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy s c in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive in...
22 CitationsSource
#1Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
#2Tianyu Huang (NU: Northwestern University)H-Index: 4
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
view all 6 authors...
Matrix-free polymer-grafted nanocrystals, called assembled hairy nanoparticles (aHNPs), can significantly enhance the thermomechanical performance of nanocomposites by overcoming nanoparticle dispersion challenges and achieving stronger interfacial interactions through grafted polymer chains. However, effective strategies to improve both the mechanical stiffness and toughness of aHNPs are lacking given the general conflicting nature of these two properties and the large number of molecular param...
13 CitationsSource