Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite
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...
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | International Journal of Polymer Science |
| Online Access: | http://dx.doi.org/10.1155/2017/7594950 |
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| _version_ | 1832560613973295104 |
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| author | Insil Choi Il Won Kim |
| author_facet | Insil Choi Il Won Kim |
| author_sort | Insil Choi |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-aa8cd5f5f49f4345b734efc49d3c59f9 |
| institution | Kabale University |
| issn | 1687-9422 1687-9430 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Polymer Science |
| spelling | doaj-art-aa8cd5f5f49f4345b734efc49d3c59f92025-02-03T01:27:10ZengWileyInternational Journal of Polymer Science1687-94221687-94302017-01-01201710.1155/2017/75949507594950Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of CalciteInsil Choi0Il Won Kim1Department of Chemical Engineering, Soongsil University, Seoul 06978, Republic of KoreaDepartment of Chemical Engineering, Soongsil University, Seoul 06978, Republic of KoreaMolecular 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.http://dx.doi.org/10.1155/2017/7594950 |
| spellingShingle | Insil Choi Il Won Kim Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite International Journal of Polymer Science |
| title | Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite |
| title_full | Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite |
| title_fullStr | Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite |
| title_full_unstemmed | Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite |
| title_short | Molecular Dynamics Simulation to Understand the Ability of Anionic Polymers to Alter the Morphology of Calcite |
| title_sort | molecular dynamics simulation to understand the ability of anionic polymers to alter the morphology of calcite |
| url | http://dx.doi.org/10.1155/2017/7594950 |
| work_keys_str_mv | AT insilchoi moleculardynamicssimulationtounderstandtheabilityofanionicpolymerstoalterthemorphologyofcalcite AT ilwonkim moleculardynamicssimulationtounderstandtheabilityofanionicpolymerstoalterthemorphologyofcalcite |