Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers

100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities

(2020) Arthi Jayaraman   ACS Macro Letters

Development of a New Coarse-Grained Model to Simulate Assembly of Cellulose Chains Due to Hydrogen Bonding

(2020) Zijie Wu et al.   Journal of Chemical Theory and Computation

Supramolecular Chirality Synchronization in Thin Films of Plasmonic Nanocomposites

(2020) Piotr Szustakiewicz et al.   ACS Nano

Melting thermodynamics of oligonucleic acids conjugated with relatively solvophobic linear polymers: A coarse-grained molecular simulation study

(2019) Ammu Prhashanna et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Nanorod Diffusion in Polymer Nanocomposites by Molecular Dynamics Simulations

(2019) Argyrios Karatrantos et al.   MACROMOLECULES

Impact of Hydrogen Bonding Interactions on Graft–Matrix Wetting and Structure in Polymer Nanocomposites

(2019) Arjita Kulshreshtha et al.   MACROMOLECULES

Effect of Peptide Sequence on the LCST-Like Transition of Elastin-Like Peptides and Elastin-Like Peptide–Collagen-Like Peptide Conjugates: Simulations and Experiments

(2019) Ammu Prhashanna et al.   BIOMACROMOLECULES

Disconnecting Symmetry Breaking from Seeded Growth for the Reproducible Synthesis of High Quality Gold Nanorods

(2019) Guillermo González-Rubio et al.   ACS Nano

Vertically Aligned and Interconnected SiC Nanowire Networks Leading to Significantly Enhanced Thermal Conductivity of Polymer Composites

(2018) Yimin Yao et al.   ACS Applied Materials & Interfaces

Universal behaviors of polymer conformations in crowded environment

(2018) Xiao-Wei Huang et al.   COLLOID AND POLYMER SCIENCE

Development of a Coarse-Grained Model of Collagen-Like Peptide (CLP) for Studies of CLP Triple Helix Melting

(2018) Joshua E. Condon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Melt Chain Conformation in Nanoparticles/Polymer Nanocomposites Elucidated by the SANS Extrapolation Method: Evidence of the Filler Contribution

(2018) Anne-Sophie Robbes et al.   MACROMOLECULES

Do Very Small POSS Nanoparticles Perturb s-PMMA Chain Conformations?

(2018) Nicolas Jouault et al.   MACROMOLECULES

Structure and Dynamics of a Polymer–Nanoparticle Composite: Effect of Nanoparticle Size and Volume Fraction

(2018) Valerio Sorichetti et al.   MACROMOLECULES

Design of End-to-End Assembly of Side-Grafted Nanorods in a Homopolymer Matrix

(2018) Yulong Chen et al.   MACROMOLECULES

Conductive Composite Materials Fabricated from Microbially Produced Protein Nanowires

(2018) Yun-Lu Sun et al.   Small

A Small-Angle Neutron Scattering Study of a Soft Model Nanofiller in an Athermal Melt

(2017) M. Rizk et al.   MACROMOLECULES

Insight into the Dispersion Mechanism of Polymer-Grafted Nanorods in Polymer Nanocomposites: A Molecular Dynamics Simulation Study

(2017) Jianxiang Shen et al.   MACROMOLECULES

Effect of oligonucleic acid (ONA) backbone features on assembly of ONA–star polymer conjugates: a coarse-grained molecular simulation study

(2017) Joshua E. Condon et al.   Soft Matter

Enhancing ionic conductivity in composite polymer electrolytes with well-aligned ceramic nanowires

(2017) Wei Liu et al.   Nature Energy

Effects of Polymer Conjugation on Hybridization Thermodynamics of Oligonucleic Acids

(2016) Ahmadreza F. Ghobadi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metal–Metal and π–π Interactions Directed End-to-End Assembly of Gold Nanorods

(2016) Frankie Chi-Ming Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations

(2016) Artem D Glova et al.   POLYMER INTERNATIONAL

Modeling of Polymer Structure and Conformations in Polymer Nanocomposites from Atomistic to Mesoscale: A Review

(2016) Argyrios Karatrantos et al.   Polymer Reviews

Effect of backbone chemistry on hybridization thermodynamics of oligonucleic acids: a coarse-grained molecular dynamics simulation study

(2016) Ahmadreza F. Ghobadi et al.   Soft Matter

Polymer Chain Behavior in Polymer Nanocomposites with Attractive Interactions

(2016) Nicolas Jouault et al.   ACS Macro Letters

Influence of the Bound Polymer Layer on Nanoparticle Diffusion in Polymer Melts

(2016) Philip J. Griffin et al.   ACS Macro Letters

Dispersion, Depletion, and Bridging of Athermal and Attractive Nanorods in Polymer Melt

(2015) Uma K. Sankar et al.   MACROMOLECULES

Equilibrium and dynamical properties of polymer chains in random medium filled with randomly distributed nano-sized fillers

(2015) Chao-Yang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrical properties of polymer nanocomposites containing rod-like nanofillers

(2015) Rose M. Mutiso et al.   PROGRESS IN POLYMER SCIENCE

Polymer conformations in polymer nanocomposites containing spherical nanoparticles

(2015) Argyrios Karatrantos et al.   Soft Matter

Polymer-mediated nanorod self-assembly predicted by dissipative particle dynamics simulations

(2015) Shaghayegh Khani et al.   Soft Matter

The filler–rubber interface in styrene butadiene nanocomposites with anisotropic silica particles: morphology and dynamic properties

(2015) L. Tadiello et al.   Soft Matter

Structural Basis for Metallic-Like Conductivity in Microbial Nanowires

(2015) Nikhil S. Malvankar et al.   mBio

Study on the polymer diffusion in a media with periodically distributed nano-sized fillers

(2014) Chao-Yang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Shape controlled spherical (0D) and rod-like (1D) silica nanoparticles in silica/styrene butadiene rubber nanocomposites: Role of the particle morphology on the filler reinforcing effect

(2014) Roberto Scotti et al.   POLYMER

Dynamic structure of unentangled polymer chains in the vicinity of non-attractive nanoparticles

(2014) Ying Li et al.   Soft Matter

Functional Polymer Nanocomposites Enhanced by Nanorods

(2013) Michael J. A. Hore et al.   MACROMOLECULES

Polymer Chain Conformations in CNT/PS Nanocomposites from Small Angle Neutron Scattering

(2013) Wei-Shao Tung et al.   MACROMOLECULES

Thermally Reversible Aggregation of Gold Nanoparticles in Polymer Nanocomposites through Hydrogen Bonding

(2013) Kyuyoung Heo et al.   NANO LETTERS

Chain Conformation in Polymer Nanocomposites with Uniformly Dispersed Nanoparticles

(2013) M. K. Crawford et al.   PHYSICAL REVIEW LETTERS

Bound Polymer Layer in Nanocomposites

(2013) Nicolas Jouault et al.   ACS Macro Letters

Large Area Self-Assembly of Nematic Liquid-Crystal-Functionalized Gold Nanorods

(2012) S. Umadevi et al.   ADVANCED FUNCTIONAL MATERIALS

Gold nanorods and their plasmonic properties

(2012) Huanjun Chen et al.   CHEMICAL SOCIETY REVIEWS

Dynamics and Deformation Response of Rod-Containing Nanocomposites

(2011) Gregory N. Toepperwein et al.   MACROMOLECULES

Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation

(2011) Gregory N. Toepperwein et al.   MACROMOLECULES

Structure and Conformations of Polymer/SWCNT Nanocomposites

(2011) Argyrios Karatrantos et al.   MACROMOLECULES

Multiscale Structure, Interfacial Cohesion, Adsorbed Layers, and Thermodynamics in Dense Polymer-Nanoparticle Mixtures

(2011) So Youn Kim et al.   PHYSICAL REVIEW LETTERS

Self-Assembly, Disassembly, and Reassembly of Gold Nanorods Mediated by Bis(terpyridine)-Metal Connectivity

(2010) Yi-Tsu Chan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Expanded chain dimensions in polymer melts with nanoparticle fillers

(2010) Amalie L. Frischknecht et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Measurement of Polymer Chain Conformation in Well-Controlled Model Nanocomposites by Combining SANS and SAXS

(2010) Nicolas Jouault et al.   MACROMOLECULES

Current issues in research on structure–property relationships in polymer nanocomposites

(2010) J. Jancar et al.   POLYMER

Nanocomposites: Structure, Phase Behavior, and Properties

(2010) Sanat K. Kumar et al.   Annual Review of Chemical and Biomolecular Engineering

“Supramolecular” Assembly of Gold Nanorods End-Terminated with Polymer “Pom-Poms”:  Effect of Pom-Pom Structure on the Association Modes

(2008) Zhihong Nie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polymer Chain Swelling Induced by Dispersed Nanoparticles

(2008) Anish Tuteja et al.   PHYSICAL REVIEW LETTERS