scholarly journals Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

2019 ◽  
Vol 21 (43) ◽  
pp. 23843-23854 ◽  
Author(s):  
Anastassia N. Rissanou ◽  
Petra Bačová ◽  
Vagelis Harmandaris
Keyword(s):  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Dynamical Behavior ◽  
Molecular Simulations ◽  
Polymer Matrices ◽  
Dynamics Simulations

The dynamical behavior of nanographene sheets dispersed in polymer matrices is investigated through united-atom molecular dynamics simulations.

Role of nanoparticle network in polymer mechanical reinforcement: Insights from molecular dynamics simulations

2021 ◽  
Author(s):  
Xiu Li ◽  
Ziwei Li ◽  
Jianxiang Shen ◽  
Zijian Zheng ◽  
Jun Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Polymer Matrices ◽  
Coarse Grained ◽  
Mechanical Reinforcement ◽  
High Performance Polymer ◽  
Dynamics Simulations

Fully understanding the mechanism by which nanoparticles (NPs) strengthen polymer matrices is crucial for fabricating high-performance polymer nanocomposites (PNCs). Herein, coarse-grained molecular dynamics simulations were adopted to explicitly investigate the...

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

scholarly journals Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

2017 ◽  
Vol 19 (10) ◽  
pp. 6909-6920 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Johannes Hunger ◽  
Ellen H. G. Backus ◽  
Wataru Mizukami ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Surface Activity ◽  
Vibrational Spectroscopy ◽  
Biological Function ◽  
Molecular Simulations ◽  
Structure Surface ◽  
Dynamics Simulations ◽  
Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

scholarly journals DNA triplex structure, thermodynamics, and destabilisation: insight from molecular simulations

2018 ◽  
Vol 20 (20) ◽  
pp. 14013-14023 ◽  
Author(s):  
Belinda J. Boehm ◽  
Charles Whidborne ◽  
Alexander L. Button ◽  
Tara L. Pukala ◽  
David M. Huang
Keyword(s):  
Molecular Dynamics ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Molecular Simulations ◽  
Friedreich’S Ataxia ◽  
Dna Triplexes ◽  
Dna Triplex ◽  
Triplex Structure ◽  
Dynamics Simulations

Molecular dynamics simulations are used to elucidate the structure and thermodynamics of DNA triplexes associated with the neurodegenerative disease Friedreich's ataxia (FRDA), as well as complexes of these triplexes with the small molecule netropsin, which is known to destabilise triplexes.

The pore solution of cement-based materials: structure and dynamics of water and ions from molecular simulations

2019 ◽  
Vol 21 (21) ◽  
pp. 11111-11121 ◽  
Author(s):  
Tulio Honorio ◽  
Farid Benboudjema ◽  
Thierry Bore ◽  
Mehdi Ferhat ◽  
Eric Vourc'h
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Solution ◽  
Molecular Simulations ◽  
Structure And Dynamics ◽  
Cement Based Materials ◽  
Dynamics Simulations

The structure and dynamics of water and ions present in pore solutions are studied using molecular dynamics simulations.

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