Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies.

Published on Jul 5, 2018in ACS Nano14.588
· DOI :10.1021/ACSNANO.8B02454
Nitin K. Hansoge4
Estimated H-index: 4
(NU: Northwestern University),
Tianyu Huang4
Estimated H-index: 4
(NU: Northwestern University)
+ 3 AuthorsSinan Keten34
Estimated H-index: 34
(NU: Northwestern University)
Sources
Abstract
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 parameters involved in the design of aHNPs. Here, we propose a computational framework that combines multiresponse Gaussian process metamodeling and coarse-grained molecular dynamics simulations to establish design strategies for achieving optimal mechanical properties of aHNPs within a parametric space. Taking poly(methyl methacrylate) grafted to high-aspect-ratio cellulose nanocrystals as a model nanocomposite, our multiobjective design optimization framework reveals that the polymer chain length and grafting density ...
📖 Papers frequently viewed together
23.9k Citations
4 Citations
2016
4 Authors (Robert H. Lambeth, ..., Tim Sirk)
References0
Newest
#1Ramin Bostanabad (NU: Northwestern University)H-Index: 10
#2Tucker Kearney (NU: Northwestern University)H-Index: 3
Last. Wei Chen (NU: Northwestern University)H-Index: 128
view all 5 authors...
25 CitationsSource
#1Wenjie Xia (NIST: National Institute of Standards and Technology)H-Index: 20
#2Jake Song (MIT: Massachusetts Institute of Technology)H-Index: 8
Last. Jack F. Douglas (NIST: National Institute of Standards and Technology)H-Index: 91
view all 6 authors...
Coarse-grained modeling achieves the enhanced computational efficiency required to model glass-forming materials by integrating out “unessential” molecular degrees of freedom, but no effective temperature transferable coarse-graining method currently exists to capture dynamics. We address this fundamental problem through an energy-renormalization scheme, in conjunction with the localization model of relaxation relating the Debye–Waller factor ⟨u2⟩ to the structural relaxation time τ. Taking orth...
21 CitationsSource
#1Wenjie Xia (NU: Northwestern University)H-Index: 20
#2Jake Song (NU: Northwestern University)H-Index: 8
Last. Sinan Keten (NU: Northwestern University)H-Index: 34
view all 7 authors...
The bottom-up prediction of the properties of polymeric materials based on molecular dynamics simulation is a major challenge in soft matter physics. Coarse-grained (CG) models are often employed to access greater spatiotemporal scales required for many applications, but these models normally experience significantly altered thermodynamics and highly accelerated dynamics due to the reduced number of degrees of freedom upon coarse-graining. While CG models can be calibrated to meet certain proper...
40 CitationsSource
#1Yefei Zhang (U of C: University of Chicago)H-Index: 3
#2Vahid Karimkhani (Case Western Reserve University)H-Index: 8
Last. Stuart J. RowanH-Index: 70
view all 5 authors...
Carboxylic acid cellulose nanocrystals (CNC-COOHs) that have been covalently functionalized (via peptide coupling chemistry) with a range of different hydrophobic groups have been investigated as nanoparticle surfactants to stabilize styrene-in-water nanoemulsions. It is shown that the size and stability of these nanoemulsions depend on both the amount of surface carboxylic acid groups as well as the amount and type of hydrophobic alkyl groups on the CNC surface. Two different biosources for the...
43 CitationsSource
Aug 6, 2017 in DAC (Design Automation Conference)
#1Kisun Song (Georgia Institute of Technology)H-Index: 4
#2Kyung Hak Choo (Georgia Institute of Technology)H-Index: 1
Last. Dimitri N. Mavris (Georgia Institute of Technology)H-Index: 6
view all 4 authors...
Source
#1Alain Dufresne (CNRS: Centre national de la recherche scientifique)H-Index: 118
Several forms of cellulose nanomaterials, notably cellulose nanocrystals and cellulose nanofibrils, exhibit attractive properties and are potentially useful for a large number of industrial applications. These include the paper and cardboard industry, use as reinforcing filler in polymer nanocomposites, basis for low-density foams, additive in adhesives and paints, as well as a wide variety of filtration, electronic, food, hygiene, cosmetic, and medical products. This entry focuses on cellulose ...
146 CitationsSource
#1X. Wendy Gu (University of California, Berkeley)H-Index: 10
#2Xingchen Ye (University of California, Berkeley)H-Index: 49
Last. A. Paul AlivisatosH-Index: 143
view all 6 authors...
Large, freestanding membranes with remarkably high elastic modulus (>10 GPa) have been fabricated through the self-assembly of ligand-stabilized inorganic nanocrystals, even though these nanocrystals are connected only by soft organic ligands (e.g., dodecanethiol or DNA) that are not cross-linked or entangled. Recent developments in the synthesis of polymer-grafted nanocrystals have greatly expanded the library of accessible superlattice architectures, which allows superlattice mechanical behavi...
28 CitationsSource
#1Jianxiang ShenH-Index: 15
#2Xue LiH-Index: 1
Last. Jun LiuH-Index: 28
view all 4 authors...
Coarse-grained molecular dynamics simulations are performed to investigate the dispersion behavior and the underlying dispersion mechanism of polymer-grafted nanorods (NRs) in a polymer matrix. The influences of grafting density, grafted chain length, and the miscibility between grafted chains and matrix chains are systematically analyzed. The simulation results indicate that the dispersion state of grafted NRs is determined primarily by the excluded volume effect of grafted NRs and the interfac...
13 CitationsSource
#1Elvis Cudjoe (Case Western Reserve University)H-Index: 6
#2Mo Hunsen (Case Western Reserve University)H-Index: 8
Last. Stuart J. Rowan (U of C: University of Chicago)H-Index: 70
view all 8 authors...
Abstract With a goal of identifying a new scalable source for cellulose nanocrystals (CNCs), we successfully isolated CNCs from a sustainable, non-invasive grass, Miscanthus x. Giganteus (MxG). Subjecting MxG stalks to base hydrolysis, bleaching and acid hydrolysis allowed access to cellulose nanocrystals (MxG-CNC) in high yields. X-ray diffraction studies showed the crystallinity of the MxG-CNCs increased with subsequent treatment conditions (>90% after HCl hydrolysis). Transmission electron mi...
41 CitationsSource
#1Jatin Sethi (University of Oulu)H-Index: 8
#2Mirja Illikainen (University of Oulu)H-Index: 24
Last. Kristiina Oksman (University of Oulu)H-Index: 74
view all 4 authors...
The aim of the current work was to prepare and characterize a cellulose nanocrystal reinforced semi-interpenetrated network (SIPN) derived from polylactic acid (PLA) and polyurethane (PU) polymers. ...
23 CitationsSource
Cited By19
Newest
#1Xu Yangjian (Zhejiang University of Technology)H-Index: 4
#2Huanbo Weng (Zhejiang University of Technology)
Last. Lihua Liang (Zhejiang University of Technology)H-Index: 8
view all 8 authors...
Abstract null null Establishing structure-property linkages of composites by machine learning with limited labeled samples remains an ongoing challenge. A method for predicting mechanical properties of two-phase composite with reduced dataset based on transfer learning is proposed. In this method, an analytical presentation regarding composite microstructure characteristics is proposed and used to acquire the sample label, by which sufficient dataset can be established effortlessly and used to p...
Source
#1James H. Lettow (U of C: University of Chicago)H-Index: 3
#2Richard Y. Kaplan (U of C: University of Chicago)
Last. Stuart J. Rowan (U of C: University of Chicago)H-Index: 70
view all 4 authors...
Source
In this study, deep learning (DL)-based estimation of the Flory-Huggins χ parameter of A-B diblock copolymers from two-dimensional cross-sectional images of three-dimensional (3D) phase-separated structures were investigated. 3D structures with random networks of phase-separated domains were generated from real-space self-consistent field simulations in the 25-40 χN range for chain lengths (N) of 20 and 40. To confirm that the prepared data can be discriminated using DL, image classification was...
Source
#1Mingxin Zhang (SCUT: South China University of Technology)H-Index: 3
#2Shuqian He (SCUT: South China University of Technology)
Last. Panchao Yin (SCUT: South China University of Technology)H-Index: 25
view all 12 authors...
With access to the solution structures of nanocomposites of coordination nanocages (CNCs) via scattering and chromatography techniques, their mysterious solution dynamics have been, for the first time, resolved, and interestingly, the surface macromolecules can be substituted by extra free macromolecules in solutions. Obvious exchange of macromolecules can be observed in the solution mixtures of CNC nanocomposites at high temperatures, revising the understanding of the dynamics of CNC nanocompos...
Source
#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
view all 3 authors...
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...
1 CitationsSource
#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...
1 CitationsSource
#1Anton van Beek (NU: Northwestern University)H-Index: 2
#2Umar Farooq Ghumman (NU: Northwestern University)H-Index: 4
Last. Wei Chen (NU: Northwestern University)H-Index: 154
view all 9 authors...
1 CitationsSource
#1Suneev Anil Bansal (Maharaja Agrasen Institute of Technology)H-Index: 7
#1Suneev Anil Bansal (Maharaja Agrasen Institute of Technology)H-Index: 1
Last. Suresh Kumar (University Institute of Engineering and Technology, Panjab University)H-Index: 1
view all 5 authors...
Abstract 2D graphene and its derivatives are used as potent high strength filler materials contributing in the enhanced mechanical properties of resulting polymer composites. However, the full potential of these filler reinforcement materials has not been explored yet due to the weak interface interactions between the filler and polymer matrix. Various functionalities can be introduced during the synthesis of graphene to improve interface interactions but strong covalent bonding between the fill...
5 CitationsSource
#1Wengang ZhangH-Index: 7
#2Hamed EmamyH-Index: 6
Last. Jack F. DouglasH-Index: 91
view all 7 authors...
1 CitationsSource
#1Nitin K. HansogeH-Index: 4
#2Sinan KetenH-Index: 34
Source