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Coarse-Grained Simulation of CaCO<sub>3</sub> Aggregation and Crystallization Made Possible by Non-Bonded Three-Body Interactions

Coarse-Grained Simulation of CaCO3 Aggregation and Crystallization Made Possible by Non-Bonded Three-Body Interactions

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KING, Michael, Simon PASLER, Christine PETER, 2019. Coarse-Grained Simulation of CaCO3 Aggregation and Crystallization Made Possible by Non-Bonded Three-Body Interactions. In: The Journal of Physical Chemistry C. 123(5), pp. 3152-3160. ISSN 1932-7447. eISSN 1932-7455. Available under: doi: 10.1021/acs.jpcc.8b09604

@article{King2019-02-07Coars-44821, title={Coarse-Grained Simulation of CaCO3 Aggregation and Crystallization Made Possible by Non-Bonded Three-Body Interactions}, year={2019}, doi={10.1021/acs.jpcc.8b09604}, number={5}, volume={123}, issn={1932-7447}, journal={The Journal of Physical Chemistry C}, pages={3152--3160}, author={King, Michael and Pasler, Simon and Peter, Christine} }

Peter, Christine Calcium-containing minerals are key model systems to investigate fundamental principles of nucleation and mineral formation both experimentally and by simulation. Due to the rare event character of nucleation, the different dimensions of pre- and postnucleation stages and the possible relevance of non-classical nucleation pathways, such investigations require advanced sampling techniques and simulation models on a range of resolution levels. To this end we have developed coarse-grained (CG) models for calcium carbonate. We present a strategy to devise CG parameters - including non-bonded angular-dependent terms - such that the model correctly represents the calcite phase along with properties of the constituents in solution. We show how the CG interactions affect the crystallization pathways by stabilizing different intermediates - spanning a wide range of degrees of crystallinity and water content. This will allow us to investigate contributions to crystallization transitions and link them to experimentally observed non-classical crystallization intermediates. Peter, Christine King, Michael 2019-02-07 2019-02-04T09:59:39Z 2019-02-04T09:59:39Z eng Coarse-Grained Simulation of CaCO<sub>3</sub> Aggregation and Crystallization Made Possible by Non-Bonded Three-Body Interactions Pasler, Simon King, Michael Pasler, Simon

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