Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach

2012 ◽  
Vol 116 (43) ◽  
pp. 23102-23106 ◽  
Author(s):  
Chi-cheng Chiu ◽  
Russell H. DeVane ◽  
Michael L. Klein ◽  
Wataru Shinoda ◽  
Preston B. Moore ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Coarse Grained ◽  
Aqueous Dispersibility ◽  
Coarse Grained Molecular Dynamics

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3151-3163 ◽  
Author(s):  
Sajjad Kavyani ◽  
Mitra Dadvar ◽  
Hamid Modarress ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Properties ◽  
Coarse Grained Molecular Dynamics

By coarse grained molecular dynamics, the effect of the size and hydrophilic/hydrophobic properties of the interior/exterior structures of the dendrimers in carbon nanotube–dendrimer composites has been studied, to find a stable composite with the capability to be used in drug delivery.

scholarly journals Energy dissipation capability and impact response of carbon nanotube buckypaper: A coarse-grained molecular dynamics study

Carbon ◽  
2016 ◽  
Vol 103 ◽  
pp. 242-254 ◽  
Author(s):  
Heng Chen ◽  
Liuyang Zhang ◽  
Jinbao Chen ◽  
Matthew Becton ◽  
Xianqiao Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Energy Dissipation ◽  
Impact Response ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics

Understanding selective molecular recognition in integrated carbon nanotube–polymer sensors by simulating physical analyte binding on carbon nanotube–polymer scaffolds

Soft Matter ◽  
2014 ◽  
Vol 10 (32) ◽  
pp. 5991-6004 ◽  
Author(s):  
Shangchao Lin ◽  
Jingqing Zhang ◽  
Michael S. Strano ◽  
Daniel Blankschtein
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Molecular Recognition ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Binding Affinities ◽  
Polymer Scaffolds ◽  
Polymer Sensors ◽  
Coarse Grained Molecular Dynamics

Coarse-grained molecular dynamics simulation (left) is used to predict various analyte binding affinities onto SWCNT-polymer scaffolds (new sensor motifs), which are correlated with their photoluminescence signals (right) to understand sensing selectivity.

scholarly journals Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study

2014 ◽  
Vol 595-596 ◽  
pp. 156-166 ◽  
Author(s):  
Edita Sarukhanyan ◽  
Antonio De Nicola ◽  
Danilo Roccatano ◽  
Toshihiro Kawakatsu ◽  
Giuseppe Milano
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle ◽  
Nanotube Bundles ◽  
Coarse Grained Molecular Dynamics
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