Multiscale modeling and simulation of polymer nanocomposites

QH Zeng, AB Yu, GQ Lu - Progress in polymer science, 2008 - Elsevier
Polymer nanocomposites offer a wide range of promising applications because of their
much enhanced properties arising from the reinforcement of nanoparticles. However, further …

Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites

V Ganesan, A Jayaraman - Soft Matter, 2014 - pubs.rsc.org
Polymer nanocomposites are a class of materials that consist of a polymer matrix filled with
inorganic/organic nanoscale additives that enhance the inherent macroscopic (mechanical …

Experimental and computational physics of fullerenes and their nanocomposites: Synthesis, thermo-mechanical characteristics and nanomedicine applications

E Ghavanloo, H Rafii-Tabar, A Kausar… - Physics Reports, 2023 - Elsevier
It is an established paradigm in the emerging fields of nanoscience, nanotechnology and
molecular engineering that a very important domain of fundamental research is associated …

Structure–mechanics relation of natural rubber: insights from molecular dynamics simulations

Q Chen, Z Zhang, Y Huang, H Zhao… - ACS Applied Polymer …, 2022 - ACS Publications
Attributed to its strain-induced crystallization (SIC), natural rubber (NR) exhibits more
excellent mechanical properties compared to other elastomeric materials and has been …

[HTML][HTML] Characterizing and modeling mechanical properties of nanocomposites-review and evaluation

H Hu, L Onyebueke, A Abatan - Journal of minerals and materials …, 2010 - scirp.org
This paper presents a critical review of the current work of experiment, theory of micro-
nanomechanics, and numerical analysis on characterizing mechanical properties of …

Characterizing mechanical properties of graphite using molecular dynamics simulation

JL Tsai, JF Tu - Materials & Design, 2010 - Elsevier
The mechanical properties of graphite in the forms of single graphene layer and graphite
flakes (containing several graphene layers) were investigated using molecular dynamics …

[HTML][HTML] Investigation of the mechanical properties of different amorphous composites using the molecular dynamics simulation

J Tang, A Ahmadi, A Alizadeh, R Abedinzadeh… - Journal of Materials …, 2023 - Elsevier
Metal matrix composites have various structural and thermal applications in terms of their
unique mechanical and thermal properties compared to their counterparts. These …

[HTML][HTML] Characterizing elastic properties of carbon nanotubes/polyimide nanocomposites using multi-scale simulation

JL Tsai, SH Tzeng, YT Chiu - Composites Part B: Engineering, 2010 - Elsevier
This research is aimed at characterizing the elastic properties of carbon nanotubes (CNTs)
reinforced polyimide nanocomposites using a multi-scale simulation approach. The hollow …

Interphase structure in silica–polystyrene nanocomposites: a coarse-grained molecular dynamics study

A Ghanbari, TVM Ndoro, F Leroy, M Rahimi… - …, 2012 - ACS Publications
Silica nanoparticles (NPs) embedded in atactic polystyrene (PS) are simulated using coarse-
grained (CG) potentials obtained via iterative Boltzmann inversion (IBI). The potentials are …

Functionally graded Nylon-11/silica nanocomposites produced by selective laser sintering

H Chung, S Das - Materials Science and Engineering: A, 2008 - Elsevier
Selective laser sintering (SLS), a layered manufacturing-based freeform fabrication
approach was explored for constructing three-dimensional structures in functionally graded …