Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study

2018 ◽  
Vol 20 (27) ◽  
pp. 18400-18409 ◽  
Author(s):  
Long Li ◽  
Cheng Han ◽  
Dan Xu ◽  
Ji-Yuan Xing ◽  
Yao-Hong Xue ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Reaction Model ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Computer Simulation Study ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations ◽  
Grafting From ◽  
Stochastic Reaction

Nanoparticles (NPs) grafted with polymer chains prepared via a grafting-from strategy are studied through coarse-grained molecular dynamics simulations combined with our stochastic reaction model.

Computer simulation study on the self-assembly of unimodal and bimodal polymer-grafted nanoparticles in a polymer melt

2017 ◽  
Vol 19 (25) ◽  
pp. 16524-16532 ◽  
Author(s):  
Rui Shi ◽  
Hu-Jun Qian ◽  
Zhong-Yuan Lu
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Polymer Matrix ◽  
Self Assembly ◽  
Polymer Melt ◽  
The Self ◽  
Computer Simulation Study ◽  
Assembly Behavior ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations

By performing comprehensive molecular dynamics simulations, the self-assembly behavior of polymer-grafted nanoparticles in a polymer matrix is investigated in this study. Short grafted chains on bimodal grafted NP surfaces favor the dispersion of NPs in the polymer matrix.

Polymerization-induced polymer aggregation or polymer aggregation-enhanced polymerization? A computer simulation study

2018 ◽  
Vol 20 (37) ◽  
pp. 24379-24388 ◽  
Author(s):  
Si-Min Kong ◽  
Hong Liu ◽  
Yao-Hong Xue ◽  
Xiao-Li Liu ◽  
Xiao-Xi Jia ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Binary Solution ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Reaction Model ◽  
Polymerization Process ◽  
Aggregation Process ◽  
Computer Simulation Study ◽  
Dynamics Simulations ◽  
Stochastic Reaction

In this study, using dissipative particle dynamics simulations coupled with the stochastic reaction model, we investigate the polymerization-induced polymer aggregation process and the polymer aggregation-enhanced polymerization process in a binary solution.

Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions

2019 ◽  
Vol 21 (38) ◽  
pp. 21615-21625 ◽  
Author(s):  
Naveed Athir ◽  
Ling Shi ◽  
Sayyed Asim Ali Shah ◽  
Zhiyu Zhang ◽  
Jue Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations

Coarse-grained (CG) molecular dynamics simulations have been employed to study the thermo-mechanical response of a physically cross-linked network composed of zwitterionic moieties and fully flexible elastomeric polymer chains.

The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study

2018 ◽  
Vol 20 (3) ◽  
pp. 2066-2074 ◽  
Author(s):  
Ji-Yuan Xing ◽  
Zhong-Yuan Lu ◽  
Hong Liu ◽  
Yao-Hong Xue
Keyword(s):  
Computer Simulation ◽  
Chain Length ◽  
Simulation Study ◽  
Length Distribution ◽  
Reaction Model ◽  
Polymer Chains ◽  
Polydispersity Index ◽  
Computer Simulation Study ◽  
Chain Length Distribution ◽  
Grafting Density

By constructing a grafting-to reaction model of polydispersed polymer chains to bind onto nanoparticles (NPs), we elucidate the changes of grafting density, polydispersity index and chain length distribution of grafted ligand chains as a dependence of the feeding polymer chains.

Self-assembly and structural manipulation of diblock-copolymer grafted nanoparticles in a homopolymer matrix

2019 ◽  
Vol 21 (22) ◽  
pp. 11785-11796 ◽  
Author(s):  
Sai Li ◽  
Zhiyu Zhang ◽  
Guanyi Hou ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diblock Copolymer ◽  
Self Assembly ◽  
Coarse Grained ◽  
Grafted Nanoparticles ◽  
Structural Manipulation ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Detailed coarse-grained molecular dynamics simulations are performed to investigate the structural and mechanical properties of nanoparticles (NPs) grafted with an amphiphilic AB diblock copolymer, with the A-block being compatible with NPs and the B-block being miscible with a homopolymer matrix.

Molecular dynamics simulations of the structural, mechanical and visco-elastic properties of polymer nanocomposites filled with grafted nanoparticles

2015 ◽  
Vol 17 (11) ◽  
pp. 7196-7207 ◽  
Author(s):  
Jianxiang Shen ◽  
Jun Liu ◽  
Haidong Li ◽  
Yangyang Gao ◽  
Xiaolin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Chain Length ◽  
Elastic Properties ◽  
Coarse Grained ◽  
Grafting Density ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work we have adopted coarse-grained molecular dynamics simulations to systematically investigate the effects of the grafting density and the grafted chain length on the structural, mechanical and visco-elastic properties of polymer nanocomposites (PNCs).

Mechanisms of Mechanical Behavior of Filled Rubber by Coarse-Grained Molecular Dynamics Simulations

2020 ◽  
Vol 48 (2) ◽  
pp. 78-106 ◽  
Author(s):  
Takashi Kojima ◽  
Masataka Koishi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Changes ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Reinforcement Effect ◽  
Stress Softening ◽  
Filled Rubber ◽  
Dynamics Simulations ◽  
Polymer Density

ABSTRACT: We reproduced mechanical behaviors, such as the reinforcement effect, hysteresis, and stress softening, of filled rubber under cyclic deformations using coarse-grained molecular dynamics simulations. We measured polymer density distribution in the nonload equilibrium state and conformational changes in polymer chains during deformation for dispersed and aggregated filler structures. We found that the polymer–filler attractive interactions increase the polymer density in the vicinity of fillers and decrease the polymer density in the other regions. The polymer bonds that connect polymer particles away from fillers are extended when the polymer density decreases. This alteration increases the modulus of the polymer phase, and the reinforcement effect appears. For aggregated filler structures, the polymer chains interacting with adjacent fillers act as a bridge between these fillers and increase the modulus, especially when the strain is low. To test the mechanisms of hysteresis and stress softening, we measured the changes in the polymer paths. A polymer path is the minimal path of polymer networks between two fillers; in other words, it is the “bridge” that connects two fillers. We found that the polymer paths increase in length, especially during primary loading, because of polymer adsorption/desorption on the filler surface to adjust the change of filler positions. It was also found that the influence of the filler structure diminishes in the first loading. During subsequent unloading, a long path does not become a short path again but will be folded even though the filler distance reduces. Hence, the change in the polymer paths in the second cycle is smaller than that in the first cycle because the polymer path is just unfolded. We confirmed the hysteresis and stress-softening result from these conformational changes. In this article, we also discuss the recovery mechanism for stress softening and the history dependence.

Molecular dynamics simulation study of the fracture properties of polymer nanocomposites filled with grafted nanoparticles

2019 ◽  
Vol 21 (21) ◽  
pp. 11320-11328 ◽  
Author(s):  
Fengyan Hu ◽  
Yun Nie ◽  
Fanzhu Li ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Fracture Behavior ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Fracture Properties ◽  
Grafting Density ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations

By employing coarse-grained molecular dynamics simulations, we investigated the fracture behavior of polymer nanocomposites (PNCs) filled with polymer-grafted nanoparticles (NPs) in detail by particularly regulating the grafting density and the length of the grafted chain.

Coarse-Grained Molecular Modeling of Composite Interfaces

2005 ◽  
Vol 502 ◽  
pp. 39-44
Author(s):  
Vincent B.C. Tan ◽  
M. Deng ◽  
Tong Earn Tay
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Ab Initio Molecular Dynamics ◽  
Attractive Potential ◽  
Dynamics Simulations ◽  
Computational Resources ◽  
Nonlinear Elastic

The interface of fiber and matrix strongly influences the performance and strength of fiber-reinforced composite materials. Due to the limitations of continuum mechanics at the nanometer length scale, atomistic level computer simulation has started to play an important role in the understanding of such interfacial systems. Our study focuses on a typical crosslinked interfacial system of glass-epoxy composite with the presence of silanes. To explore the mechanical properties of the interfacial network system, Coarse-grained Molecular Dynamics is used. Currently it is not possible to study mechanical properties of interfacial systems purely through ab initio molecular dynamics simulations because of the huge computational resources required. Although pure atomistic classical molecular dynamics simulations have been used to study systems comprising billions of atoms, classical MD simulation do not take into account the effects of crosslinking of molecular chains. A new force field, which combines the Lennard-Jones potential and a finiteextensible nonlinear elastic attractive potential, is proposed and incorporated in a bead-spring model to simulate glass/epoxy interfacial system with the crosslinked structure of silanes. The finite-extensible nonlinear elastic attractive potential is included to control the motion and breakage of polymer chains. Interfacial adhesion and mechanical properties were studied through the simulation of mechanically separating the interfacial system.

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

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