Growth modification of seeded calcite using carboxylic acids: Atomistic simulations
Molecular dynamics simulations were used to investigate possible explanations for experimentallyobserved differences in the growth modification of calcite particles by two organic additives, polyacrylicacid (PAA) and polyaspartic acid (p-ASP). The more rigid backbone of p-ASP was found to inhibit th...
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| Format: | Journal Article |
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Elsevier
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/8981 |
| _version_ | 1848745818608107520 |
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| author | Aschauer, U. Spagnoli, Dino Bowen, P. Parker, S. |
| author_facet | Aschauer, U. Spagnoli, Dino Bowen, P. Parker, S. |
| author_sort | Aschauer, U. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Molecular dynamics simulations were used to investigate possible explanations for experimentallyobserved differences in the growth modification of calcite particles by two organic additives, polyacrylicacid (PAA) and polyaspartic acid (p-ASP). The more rigid backbone of p-ASP was found to inhibit the formationof stable complexes with counter-ions in solution, resulting in a higher availability of p-ASP comparedto PAA for surface adsorption. Furthermore the presence of nitrogen on the p-ASP backbone yieldsfavorable electrostatic interactions with the surface, resulting in negative adsorption energies, in anupright (brush conformation). This leads to a more rapid binding and longer residence times at calcitesurfaces compared to PAA, which adsorbed in a flat (pancake) configuration with positive adsorptionenergies. The PAA adsorption occurring despite this positive energy difference can be attributed to thedisruption of the ordered water layer seen in the simulations and hence a significant entropic contribution to the adsorption free energy. These findings help explain the stronger inhibiting effect on calcite growth observed by p-ASP compared to PAA and can be used as guidelines in the design of additives leading to even more marked growth modifying effects. |
| first_indexed | 2025-11-14T06:23:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-8981 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:23:24Z |
| publishDate | 2010 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-89812017-09-13T15:54:44Z Growth modification of seeded calcite using carboxylic acids: Atomistic simulations Aschauer, U. Spagnoli, Dino Bowen, P. Parker, S. Calcium carbonate Adsorption Calcite Atomistic simulation Polycarboxylic acids Molecular dynamics simulations were used to investigate possible explanations for experimentallyobserved differences in the growth modification of calcite particles by two organic additives, polyacrylicacid (PAA) and polyaspartic acid (p-ASP). The more rigid backbone of p-ASP was found to inhibit the formationof stable complexes with counter-ions in solution, resulting in a higher availability of p-ASP comparedto PAA for surface adsorption. Furthermore the presence of nitrogen on the p-ASP backbone yieldsfavorable electrostatic interactions with the surface, resulting in negative adsorption energies, in anupright (brush conformation). This leads to a more rapid binding and longer residence times at calcitesurfaces compared to PAA, which adsorbed in a flat (pancake) configuration with positive adsorptionenergies. The PAA adsorption occurring despite this positive energy difference can be attributed to thedisruption of the ordered water layer seen in the simulations and hence a significant entropic contribution to the adsorption free energy. These findings help explain the stronger inhibiting effect on calcite growth observed by p-ASP compared to PAA and can be used as guidelines in the design of additives leading to even more marked growth modifying effects. 2010 Journal Article http://hdl.handle.net/20.500.11937/8981 10.1016/j.jcis.2010.02.057 Elsevier fulltext |
| spellingShingle | Calcium carbonate Adsorption Calcite Atomistic simulation Polycarboxylic acids Aschauer, U. Spagnoli, Dino Bowen, P. Parker, S. Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title | Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title_full | Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title_fullStr | Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title_full_unstemmed | Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title_short | Growth modification of seeded calcite using carboxylic acids: Atomistic simulations |
| title_sort | growth modification of seeded calcite using carboxylic acids: atomistic simulations |
| topic | Calcium carbonate Adsorption Calcite Atomistic simulation Polycarboxylic acids |
| url | http://hdl.handle.net/20.500.11937/8981 |