Simulating the binding of key organic functional groups to aqueous calcium carbonate species
The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant functional groups for biomineralisation of calcium carb...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Language: | English |
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ROYAL SOC CHEMISTRY
2021
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/91490 |
| _version_ | 1848765528511873024 |
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| author | Schuitemaker, Alicia Aufort, Julie Koziara, K.B. Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_facet | Schuitemaker, Alicia Aufort, Julie Koziara, K.B. Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_sort | Schuitemaker, Alicia |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant functional groups for biomineralisation of calcium carbonate, namely carboxylate and ammonium, with the corresponding mineral ions are examined in aqueous solution. Specifically, two force fields have been examined based on rigid-ion or polarisable models, with the latter being within the AMOEBA formalism. Here the parameters for the rigid-ion model are determined to target the accurate reproduction of the hydration structure and solvation thermodynamics, while both force fields are designed to be compatible with the corresponding recently published models for aqueous calcium carbonate. The application of these force fields to ion pairing in aqueous solution is studied in order to quantitatively determine the extent of association. |
| first_indexed | 2025-11-14T11:36:41Z |
| format | Journal Article |
| id | curtin-20.500.11937-91490 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:36:41Z |
| publishDate | 2021 |
| publisher | ROYAL SOC CHEMISTRY |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-914902023-05-09T06:31:03Z Simulating the binding of key organic functional groups to aqueous calcium carbonate species Schuitemaker, Alicia Aufort, Julie Koziara, K.B. Demichelis, Raffaella Raiteri, Paolo Gale, Julian Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics SOLVATION FREE-ENERGIES FORCE-FIELD AMINO-ACIDS AB-INITIO THERMODYNAMIC PROPERTIES HYDRATION MODEL BIOMINERALIZATION DYNAMICS CRYSTALLIZATION The interaction of organic molecules with mineral systems is relevant to a wide variety of scientific problems both in the environment and minerals processing. In this study, the coordination of small organics that contain the two most relevant functional groups for biomineralisation of calcium carbonate, namely carboxylate and ammonium, with the corresponding mineral ions are examined in aqueous solution. Specifically, two force fields have been examined based on rigid-ion or polarisable models, with the latter being within the AMOEBA formalism. Here the parameters for the rigid-ion model are determined to target the accurate reproduction of the hydration structure and solvation thermodynamics, while both force fields are designed to be compatible with the corresponding recently published models for aqueous calcium carbonate. The application of these force fields to ion pairing in aqueous solution is studied in order to quantitatively determine the extent of association. 2021 Journal Article http://hdl.handle.net/20.500.11937/91490 10.1039/d1cp04226b English http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FT180100385 http://purl.org/au-research/grants/arc/FL180100087 ROYAL SOC CHEMISTRY fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics SOLVATION FREE-ENERGIES FORCE-FIELD AMINO-ACIDS AB-INITIO THERMODYNAMIC PROPERTIES HYDRATION MODEL BIOMINERALIZATION DYNAMICS CRYSTALLIZATION Schuitemaker, Alicia Aufort, Julie Koziara, K.B. Demichelis, Raffaella Raiteri, Paolo Gale, Julian Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title | Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title_full | Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title_fullStr | Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title_full_unstemmed | Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title_short | Simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| title_sort | simulating the binding of key organic functional groups to aqueous calcium carbonate species |
| topic | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics SOLVATION FREE-ENERGIES FORCE-FIELD AMINO-ACIDS AB-INITIO THERMODYNAMIC PROPERTIES HYDRATION MODEL BIOMINERALIZATION DYNAMICS CRYSTALLIZATION |
| url | http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/91490 |