scholarly journals Entanglements in polymer nanocomposites containing spherical nanoparticles

Soft Matter ◽  
2016 ◽  
Vol 12 (9) ◽  
pp. 2567-2574 ◽  
Author(s):  
Argyrios Karatrantos ◽  
Nigel Clarke ◽  
Russell J. Composto ◽  
Karen I. Winey
Keyword(s):  
Molecular Dynamics ◽  
Polymer Nanocomposites ◽  
Polymer Melts ◽  
Md Simulations ◽  
Spherical Nanoparticles ◽  
Pure Polymer ◽  
Topological Constraints ◽  
Polymer Nanoparticle ◽  
Polymer Packing

We investigate the polymer packing around nanoparticles and polymer/nanoparticle topological constraints (entanglements) in nanocomposites containing spherical nanoparticles in comparison to pure polymer melts using molecular dynamics (MD) simulations.

scholarly journals Polymer conformations in polymer nanocomposites containing spherical nanoparticles

Soft Matter ◽  
2015 ◽  
Vol 11 (2) ◽  
pp. 382-388 ◽  
Author(s):  
Argyrios Karatrantos ◽  
Nigel Clarke ◽  
Russell J. Composto ◽  
Karen I. Winey
Keyword(s):  
Molecular Dynamics ◽  
Percolation Threshold ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Polymer Melts ◽  
Spherical Nanoparticles ◽  
Dynamics Simulations

We investigate the effect of various spherical nanoparticles on chain dimensions in polymer melts for high nanoparticle loading which is larger than the percolation threshold, using molecular dynamics simulations.

Structure, dynamics and primitive path network of polymer nanocomposites containing spherical nanoparticles

2014 ◽  
Vol 1619 ◽  
Author(s):  
Argyrios Karatrantos ◽  
Nigel Clarke ◽  
Russel J. Composto ◽  
Karen I. Winey
Keyword(s):  
Polymer Nanocomposites ◽  
Volume Fraction ◽  
Md Simulations ◽  
Polymer Structure ◽  
Polymer Chains ◽  
Radius Of Gyration ◽  
Spherical Nanoparticles ◽  
Topological Constraints ◽  
Nanoparticle Radius ◽  
Entangled Polymer

ABSTRACTWe investigate the effect of nanoparticles on polymer structure, polymer dimensions and topological constraints (entanglements) in polymer melts for nanoparticle loading above percolation threshold as high as 40.9% using stochastic molecular dynamics (MD) simulations. We show unambiguously that short polymer chains are not disturbed by the presence of repulsive nanoparticles. In contrast entangled polymer chains can be perturbed by the presence of attractive nanoparticles when the polymer radius of gyration is larger than the nanoparticle radius. They can expand under the presence of attractive nanoparticles even at low nanoparticle loadings of very small nanoparticle size. We observe an increase in the number of entanglements (decrease of Ne with 40.9% volume fraction of nanoparticles dispersed in the polymer matrix) in the nanocomposites as evidenced by larger contour lengths of the primitive paths. Attraction between polymers and nanoparticles affects the entanglements in the nanocomposites and alters the primitive path.

Investigation of the shock-induced chemical reaction (SICR) in Ni + Al nanoparticle mixtures

2017 ◽  
Vol 19 (27) ◽  
pp. 17607-17617 ◽  
Author(s):  
Yongnan Xiong ◽  
Shifang Xiao ◽  
Huiqiu Deng ◽  
Wenjun Zhu ◽  
Wangyu Hu
Keyword(s):  
Molecular Dynamics ◽  
Shock Compression ◽  
Chemical Reaction ◽  
Md Simulations ◽  
Spherical Nanoparticles

Molecular dynamics (MD) simulations are used to investigate the shock-compression response of Ni + Al spherical nanoparticles arranged in a NaCl-like structure.

Revisiting stress–strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations

2020 ◽  
Vol 22 (29) ◽  
pp. 16760-16771 ◽  
Author(s):  
Jianxiang Shen ◽  
Xiangsong Lin ◽  
Jun Liu ◽  
Xue Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Md Simulations ◽  
Coarse Grained ◽  
Stress Strain ◽  
Mechanical Reinforcement ◽  
Strain Behavior ◽  
Nanoparticle Interactions ◽  
Dynamics Simulations

Through coarse-grained MD simulations, the effects of nanoparticle properties, polymer–nanoparticle interactions, chain crosslinks and temperature on the stress–strain behavior and mechanical reinforcement of PNCs are comprehensively investigated.

Nano-Tribology of a Polytetrafluoroethylene Transfer Films Using Molecular Dynamics Simulation and Microtribometry

2005 ◽  
Author(s):  
Inkook Jang ◽  
Pamela L. Dickrell ◽  
David L. Burris ◽  
W. Gregory Sawyer ◽  
Simon R. Phillpot ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Solid Lubricant ◽  
Molecular Level ◽  
Md Simulations ◽  
Polymer Materials ◽  
Dynamics Simulation ◽  
Frictional Behavior ◽  
Transfer Films

Polytetrafluoroethylene (PTFE) is a well known solid lubricant and polymer nanocomposites based on PTFE are considered to be promising materials for tribological applications in space. Like other polymer materials, many properties of PTFE depend on morphology. In this study, molecular dynamics (MD) simulations are performed to examine the effect of chain configuration on the frictional behavior of PTFE at the molecular level and compared to microtribological studies on aligned transfer films of PTFE.

Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts

2018 ◽  
Vol 20 (32) ◽  
pp. 20996-21007 ◽  
Author(s):  
Shu-Jia Li ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Polymer Melts ◽  
Md Simulations ◽  
Rotational Dynamics ◽  
Linear Polymer ◽  
Coarse Grained ◽  
Probe Particle ◽  
Coarse Grained Molecular Dynamics

Translational and rotational dynamics of a single rigid ultra-thin nanorod probe particle in linear polymer melts are investigated using coarse-grained molecular dynamics (CG-MD) simulations.

scholarly journals Open boundary molecular dynamics of sheared star-polymer melts

Soft Matter ◽  
2016 ◽  
Vol 12 (8) ◽  
pp. 2416-2439 ◽  
Author(s):  
Jurij Sablić ◽  
Matej Praprotnik ◽  
Rafael Delgado-Buscalioni
Keyword(s):  
Molecular Dynamics ◽  
Polymer Melts ◽  
Md Simulations ◽  
Normal Pressure ◽  
Constant Volume ◽  
Star Polymer ◽  
Open Boundary

Shearing polymer melts at constant normal pressure produces different rheology than shearing at a constant volume, as revealed by AdResS-enabled open boundary MD simulations of star polymer melts.

Effect of polymer–nanoparticle interactions on solvent-driven infiltration of polymer (SIP) into nanoparticle packings: a molecular dynamics study

2020 ◽  
Vol 5 (3) ◽  
pp. 666-674 ◽  
Author(s):  
R. Bharath Venkatesh ◽  
Tianren Zhang ◽  
Neha Manohar ◽  
Kathleen J. Stebe ◽  
Robert A. Riggleman ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Polymer Nanoparticle ◽  
Nanoparticle Interactions

Dynamics of polymer motion into solvent-filled interstices of nanoparticle packings can be controlled by tuning the polymer–nanoparticle interactions, whose effect on the rate of infiltration is non-monotonic as shown by MD simulations.

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