Sinan Keten
Northwestern University
Hydrogen bondUltimate tensile strengthGlass transitionBiophysicsDeformation (engineering)NanoparticleChemical physicsComposite materialMateriomicsRenormalizationNanotechnologyNanocrystalGranularityChemistryNanostructurePolymer chemistryThin filmMaterials scienceModulusSurface energySelf-assemblyCelluloseStiffnessGrapheneChemical engineeringPolymerMechanicsMolecular dynamicsCrystallographyAdhesionNanocompositeThermodynamicsToughness
Publications 179
#1Jacob Fish (Columbia University)H-Index: 52
#2Gregory J. Wagner (NU: Northwestern University)H-Index: 33
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
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The concept of multiscale modelling has emerged over the last few decades to describe procedures that seek to simulate continuum-scale behaviour using information gleaned from computational models of finer scales in the system, rather than resorting to empirical constitutive models. A large number of such methods have been developed, taking a range of approaches to bridging across multiple length and time scales. Here we introduce some of the key concepts of multiscale modelling and present a sa...
#1Andrea GiuntoliH-Index: 4
#2Nitin K. HansogeH-Index: 4
Last. Sinan KetenH-Index: 34
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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 ...
#1Chi Zhang (ETH Zurich)H-Index: 2
#2Sinan Keten (NU: Northwestern University)H-Index: 34
Last. Jan Carmeliet (ETH Zurich)H-Index: 76
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Abstract Crystalline cellulose, the most abundant natural polymer on earth, features exceptional physical and mechanical properties. Using atomistic simulation, this study reports the mechanical behavior of cellulose-cellulose nanocrystal hydrophilic interface and systematically examines the impact of loading direction, interfacial moisture, misalignment and surface types. The density, orientation or distribution of interfacial hydrogen bonds are shown to explain the series of findings presented...
#1Daniel P. Erickson (Purdue University)H-Index: 4
#2Martha Dunbar (NU: Northwestern University)H-Index: 2
Last. Bruce R. Hamaker (Purdue University)H-Index: 70
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The structure-function relationships of plant-based proteins that give rise to desirable texture attributes in order to mimic meat products are generally unknown. In particular, it is not clear how to engineer viscoelasticity to impart cohesiveness and proper mouthfeel; however, it is known that intermolecular β-sheet structures have the potential to enhance the viscoelastic property. Here, we investigated the propensity of selected peptide segments within common corn α-zein variants to maintain...
#1Nitin K. Hansoge (NU: Northwestern University)H-Index: 4
#2Agam Gupta (NU: Northwestern University)
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
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Understanding the interactions between polymer-grafted nanoparticles is imperative to predict the macroscale mechanical properties of the nanocomposites they form. Molecular dynamics simulations ca...
#1Jenny Liu (NU: Northwestern University)H-Index: 1
#2Luís A. Nunes Amaral (NU: Northwestern University)H-Index: 87
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
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Allostery governing two conformational states is one of the proposed mechanisms for catch-bond behavior in adhesive proteins. In FimH, a catch-bond protein expressed by pathogenic bacteria, separation of two domains disrupts inhibition by the pilin domain. Thus, tensile force can induce a conformational change in the lectin domain, from an inactive state to an active state with high affinity. To better understand allosteric inhibition in two-domain FimH (H2 inactive), we use molecular dynamics s...
#1Sinan Keten (NU: Northwestern University)H-Index: 34