Molecular Dynamics Simulations of Adsorption of Poly(acrylic acid) and Poly(methacrylic acid) on Dodecyltrimethylammonium Chloride Micelle in Water: Effect of Charge Density

2015 ◽  
Vol 119 (38) ◽  
pp. 12526-12539 ◽  
Author(s):  
Muralidharan S. Sulatha ◽  
Upendra Natarajan
Keyword(s):  
Molecular Dynamics ◽  
Acrylic Acid ◽  
Charge Density ◽  
Molecular Dynamics Simulations ◽  
Methacrylic Acid ◽  
Water Effect ◽  
Dodecyltrimethylammonium Chloride ◽  
Dynamics Simulations ◽  
Poly Acrylic Acid

Characterization of a graphene oxide/poly(acrylic acid) nanocomposite by means of molecular dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109267-109277 ◽  
Author(s):  
Kostas Karatasos ◽  
Georgios Kritikos
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Graphene Oxide ◽  
Thermal Properties ◽  
Acrylic Acid ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Poly Acrylic Acid

Graphene oxide/poly(acrylic acid) nanocomposite: static, dynamic, thermal properties and hydrogen bonding, as studied by molecular dynamics simulations.

scholarly journals Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Insil Choi ◽  
Il Won Kim
Keyword(s):  
Molecular Dynamics ◽  
Acrylic Acid ◽  
Methacrylic Acid ◽  
Dynamics Simulation ◽  
Magnesium Ions ◽  
Ethylene Imine ◽  
Anionic Polymers ◽  
Binding Behavior ◽  
Poly Ethylene ◽  
Poly Acrylic Acid

Molecular dynamics was utilized to investigate the ability of anionic macromolecules to drastically change the morphology of calcite in the presence of magnesium ions. Anionic poly(acrylic acid) and poly(methacrylic acid) were compared with cationic poly(ethylene imine) in their binding behavior on calcite (104) and (110) surfaces. Poly(acrylic acid) and poly(methacrylic acid) showed preferential binding on (110) with strong electrostatic attractions, whereas poly(ethylene imine) was only weakly attracted to (104). The extent of the charge imbalance on the surfaces appeared responsible for the current results, which originated from the deficient number of the coordinating oxygen atoms of carbonate around the surface calcium. The results of the current study were in accordance with the previous experimental observations, where the {hk0} surfaces of calcite were elongated under the coexistence of the anionic polymers and magnesium ions. These results could be generally utilized in the polymer-controlled crystallization with broad implications in the specific interactions with crystal surfaces.

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