4.7 Article

Manipulating the Void Nucleation and Propagation in Silica Nanoparticle/Polyisoprene Nanocomposites via Grafted Chains: A Multiscale Simulation

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Polymer Science

Temperature Transferable and Thermodynamically Consistent Coarse-Grained Model for Binary Polymer Systems

Xu-Ze Zhang et al.

Summary: In this study, a structure-based iterative Boltzmann inversion (IBI) method is developed and applied to obtain temperature transferable and thermodynamically consistent coarse-grained potentials for binary polymer systems. The obtained potentials show good agreement with atomistic simulations and experimental results over a wide range of temperatures and compositions, providing an effective tool for simulating polymer systems at larger length and time scales.

MACROMOLECULES (2023)

Article Chemistry, Physical

Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(?-caprolactone)

Irena Yungerman et al.

Summary: Thermally induced shape memory poly(epsilon-caprolactone) (PCL)-based polymers are extensively researched biocompatible materials with high applicability in biomedical engineering. This study used molecular dynamics simulations and experimental data to verify the accuracy of the OPLS and PCFF force fields in predicting the properties of PCL-based polymers. The findings support the development of PCL cross-linked polymer models and the investigation of synthetic polymers' interactions with biomolecules using OPLS.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Article Polymer Science

Fracture behaviors of double network elastomers with dynamic non-covalent linkages: A molecular dynamics study

Ruiqi Zhao et al.

Summary: This study investigates the fracture process and the influence of physical interaction (PI) strength on the toughness of hybrid double network (HDN) elastomers through molecular dynamics simulation methods. The results provide insights into the fracture behavior and contribute to the preparation of HDN elastomers with high toughness.

POLYMER (2022)

Article Polymer Science

Melt State Reinforcement of Polyisoprene by Silica Nanoparticles Grafted with Polyisoprene

Deboleena Dhara et al.

Summary: We investigated the mechanical properties of polymer nanocomposites by varying the dispersion state of nanoparticles. By performing creep measurements, we overcame the limitations of small amplitude oscillatory shear experiments and discovered the reinforcing effect and percolation loading threshold of specific nanoparticle morphology on the system.

ACS MACRO LETTERS (2022)

Article Chemistry, Physical

Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(ε-caprolactone)

Irena Yungerman et al.

Summary: Thermally induced shape memory poly-(e-caprolactone) (PCL)-based polymers are extensively researched biocompatible materials. This study used force fields suitable for describing intermolecular interactions in biomolecules to investigate the properties of telechelic PCL with diacrylates as reactive functionalities on its end groups.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Article Nanoscience & Nanotechnology

Nanostructural Evolution of Natural Rubber/Silica Nanoparticle Coagulation from Binary Colloidal Suspensions to Composites: Implications for Tire Materials

Gianluca Cattinari et al.

Summary: Understanding the liquid mixing process for NR-silica NPs composites is vital for modulating material properties, and nanoimaging techniques were utilized to reveal the structure and evolution of heteroaggregates. The study highlighted the interactions in the liquid state between NR globules and silica NPs, as well as the influence of silica NPs on the distribution of proteins and lipids in the composite. The research provides a comprehensive structural understanding of liquid mixing and its potential for tire applications.

ACS APPLIED NANO MATERIALS (2021)

Review Nanoscience & Nanotechnology

Conductive Polymer Nanocomposites for Stretchable Electronics: Material Selection, Design, and Applications

Shuhua Peng et al.

Summary: Stretchable electronics are crucial for emerging technologies, with the challenge lying in their ability to withstand large mechanical strain while retaining electrical conduction properties. By judiciously selecting nanomaterials, designing novel microstructures, and simplifying fabrication processes, these stretching properties can be achieved for a wide range of applications.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Polymer Science

How Does the Character of Glassy-Polymeric Cavitation Depend on Entanglement Density and the Local Poisson Ratio?

Kai Nan et al.

Summary: Through molecular dynamics simulations, it is found that different polymers exhibit varying cavity formation and diffusion behaviors under strain control, with tightly entangled chains forming voids more easily than loosely entangled ones, and able to continue generating new voids into the strain-hardening regime.

MACROMOLECULES (2021)

Article Polymer Science

Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling

Wei Li et al.

Summary: A hierarchical triple-scale simulation methodology is applied to investigate the dynamics of cis-1,4 polyisoprene melts, showing good agreement with experimental data, especially for highly entangled polymer melts. The study provides parameter-free predictions on the dynamics of polymeric materials.

MACROMOLECULES (2021)

Article Multidisciplinary Sciences

Load-bearing entanglements in polymer glasses

Cynthia Bukowski et al.

Summary: Through a combined approach of experiment and simulation, the study quantifies the role of entanglements in determining the mechanical properties of glassy polymer blends. The research shows that not all entanglements carry substantial load at large deformation, and a model is developed to describe the number of effective, load-bearing entanglements per chain as a function of blend ratio. The film strength and toughness are quantitatively described by a model that only accounts for load-bearing entanglements.

SCIENCE ADVANCES (2021)

Review Materials Science, Multidisciplinary

An overview of biopolymer-based nanocomposites for optics and electronics

Elena Colusso et al.

Summary: Biopolymer-based nanocomposites are materials composed mainly of biopolymer matrices with dispersed nanofillers, offering biodegradability and biocompatibility. These materials are widely utilized in electronic and biomedical applications due to their unique properties and cost-effectiveness. Focus is placed on synthesis strategies for incorporating inorganic nanofillers in biopolymer matrices for optics and electronics applications.

JOURNAL OF MATERIALS CHEMISTRY C (2021)

Article Chemistry, Physical

Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate)

Nazila Golmohammadi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Nucleation and Growth of Cavities in Hydrated Nafion Membranes under Tensile Strain: A Molecular Dynamics Study

William Goncalves et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Polymer Science

Entanglements in Glassy Polymer Crazing: Cross-Links or Tubes?

Ting Ge et al.

MACROMOLECULES (2017)

Article Chemistry, Physical

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites

S. Guryel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Nanoscience & Nanotechnology

Polymer and ceramic nanocomposites for aerospace applications

Vivek T. Rathod et al.

APPLIED NANOSCIENCE (2017)

Article Physics, Fluids & Plasmas

Persistent homology analysis of craze formation

Takashi Ichinomiya et al.

PHYSICAL REVIEW E (2017)

Article Chemistry, Multidisciplinary

Bioinspired Graphene-Based Nanocomposites and Their Application in Flexible Energy Devices

Sijie Wan et al.

ADVANCED MATERIALS (2016)

Article Chemistry, Physical

Crazing of nanocomposites with polymer-tethered nanoparticles

Dong Meng et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Nanoscience & Nanotechnology

Polymer matrix nanocomposites for automotive structural components

Amit K. Naskar et al.

NATURE NANOTECHNOLOGY (2016)

Article Computer Science, Software Engineering

Spherical Fibonacci Mapping

Benjamin Keinert et al.

ACM TRANSACTIONS ON GRAPHICS (2015)

Article Materials Science, Multidisciplinary

Investigations into crazing in glassy amorphous polymers through molecular dynamics simulations

Sudarkodi Venkatesan et al.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2015)

Article Chemistry, Multidisciplinary

A Flexible Sulfur-Graphene-Polypropylene Separator Integrated Electrode for Advanced Li-S Batteries

Guangmin Zhou et al.

ADVANCED MATERIALS (2015)

Article Polymer Science

Synthesis and Characterization of High Nitrile Content Polyimides as Dielectric Films for Electrical Energy Storage

David H. Wang et al.

JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY (2015)

Article Polymer Science

Cavitation and Crazing in Rod-Containing Nanocomposites

Gregory N. Toepperwein et al.

MACROMOLECULES (2011)

Article Polymer Science

Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6

Hossein Eslami et al.

MACROMOLECULES (2011)

Article Physics, Fluids & Plasmas

Void nucleation and disentanglement in glassy amorphous polymers

Dhiraj K. Mahajan et al.

PHYSICAL REVIEW E (2010)

Review Biochemistry & Molecular Biology

Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance

Nikos Ch. Karayiannis et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2009)

Article Polymer Science

Cavitation during tensile deformation of polypropylene

Andrzej Pawlak et al.

MACROMOLECULES (2008)

Article Physics, Fluids & Plasmas

Calculation of local mechanical properties of filled polymers

George J. Papakonstantopoulos et al.

PHYSICAL REVIEW E (2007)

Article Computer Science, Interdisciplinary Applications

Systematic coarse-graining of atomistic models for simulation of polymeric systems

Q Sun et al.

COMPUTERS & CHEMICAL ENGINEERING (2005)

Article Computer Science, Interdisciplinary Applications

Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems

M Kröger

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Physics, Fluids & Plasmas

Local mechanical properties of polymeric nanocomposites

GJ Papakonstantopoulos et al.

PHYSICAL REVIEW E (2005)

Article Physics, Multidisciplinary

Mechanical heterogeneities in model polymer glasses at small length scales

K Yoshimoto et al.

PHYSICAL REVIEW LETTERS (2004)

Article Chemistry, Multidisciplinary

Deriving effective mesoscale potentials from atomistic simulations

D Reith et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Multidisciplinary Sciences

A new look at the atomic level virial stress: on continuum-molecular system equivalence

M Zhou

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2003)

Article Physics, Fluids & Plasmas

Growth, microstructure, and failure of crazes in glassy polymers

J Rottler et al.

PHYSICAL REVIEW E (2003)

Article Physics, Fluids & Plasmas

Yield conditions for deformation of amorphous polymer glasses

J Rottler et al.

PHYSICAL REVIEW E (2001)

Article Materials Science, Multidisciplinary

Modeling of the competition between shear yielding and crazing in glassy polymers

R Estevez et al.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2000)