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Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions.

ABSTRACT: The influence of vacancy preference towards one of the constituents in a binary system on the formation of precipitates was investigated by atomistic and continuums modeling techniques. In case of vacancy preference towards the solute atoms, we find that the mobility of individual clusters as well as entire atom clusters is significantly altered compared to the case of vacancy preference towards the solvent atoms. The increased cluster mobility leads to pronounced cluster collisions, providing a precipitate growth and coarsening mechanism competitive to that of pure solute evaporation and adsorption considered in conventional diffusional growth and Ostwald ripening. A modification of a numerical Kampmann-Wagner type continuum model for precipitate growth is proposed, which incorporates the influence of both mechanisms. The prognoses of the modified model are validated against the growth laws obtained with lattice Monte Carlo simulations and a growth simulation considering solely the coalescence mechanism.

SUBMITTER: Warczok P

PROVIDER: S-EPMC4986349 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions.

Warczok Piotr P Ženíšek Jaroslav J Kozeschnik Ernst E

Computational materials science 20120701 6

The influence of vacancy preference towards one of the constituents in a binary system on the formation of precipitates was investigated by atomistic and continuums modeling techniques. In case of vacancy preference towards the solute atoms, we find that the mobility of individual clusters as well as entire atom clusters is significantly altered compared to the case of vacancy preference towards the solvent atoms. The increased cluster mobility leads to pronounced cluster collisions, providing a ...[more]

PMID: 27570371

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Project description:BackgroundMedication errors are a common type of preventable errors in health care causing unnecessary patient harm, hospitalization, and even fatality. Improving communication between providers and between providers and patients is a key aspect of decreasing medication errors and improving patient safety. Medication management requires extensive collaboration and communication across roles and care settings, which can reduce (or contribute to) medication-related errors. Medication management involves key recurrent activities (determine need, prescribe, dispense, administer, and monitor/evaluate) with information communicated within and between each. Despite its importance, there is a lack of conceptual models that explore medication communication specifically across roles and settings. This research seeks to address that gap.MethodsThe Circle of Care Modeling (CCM) approach was used to build a model of medication communication activities across the circle of care. CCM positions the patient in the centre of his or her own healthcare system; providers and other roles are then modeled around the patient as a web of relationships. Recurrent medication communication activities were mapped to the medication management framework. The research occurred in three iterations, to test and revise the model: Iteration 1 consisted of a literature review and internal team discussion, Iteration 2 consisted of interviews, observation, and a discussion group at a Community Health Centre, and Iteration 3 consisted of interviews and a discussion group in the larger community.ResultsEach iteration provided further detail to the Circle of Care medication communication model. Specific medication communication activities were mapped along each communication pathway between roles and to the medication management framework. We could not map all medication communication activities to the medication management framework; we added Coordinate as a separate and distinct recurrent activity. We saw many examples of coordination activities, for instance, Medical Office Assistants acting as a liaison between pharmacists and family physicians to clarify prescription details.ConclusionsThrough the use of CCM we were able to unearth tacitly held knowledge to expand our understanding of medication communication. Drawing out the coordination activities could be a missing piece for us to better understand how to streamline and improve multi-step communication processes with a goal of improving patient safety.

Dataset Information

Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions.

Publications

Atomistic and continuums modeling of cluster migration and coagulation in precipitation reactions.

Similar Datasets

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