10-16 June 2018
Dalhousie University
America/Halifax timezone
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Water Models: adventures in parametrization (G)

10 Jun 2018, 17:00
2m
Dunn 101 (cap.82) (Dalhousie University)

Dunn 101 (cap.82)

Dalhousie University

Poster (Graduate Student) / Affiche (Étudiant(e) du 2e ou 3e cycle) Soft Matter Canada 2018 Soft Matter Canada 2018 | Matière molle Canada 2018

Speaker

Prof. Björn Baumeier (Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems)

Description

Water is the most important solvent in biological systems. Yet majority of its properties are poorly reproduced by the most commonly used models. An ideal water model needs to accurately capture both structure and dynamics over a wide range of thermodynamic conditions.
To create such a model we attempted both coarse grained1 and atomistic parametrizations. Our experience shows the need for fitting to multiple target properities at different state points for the model to be both accurate and transferable.

  1. Rodríguez-López, T., Khalak, Y., & Karttunen, M. (2017). Non-conformal coarse-grained potentials for water. The Journal of chemical physics, 147(13), 134108.

Primary author

Mr Yuriy Khalak (Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems)

Co-authors

Prof. Tonalli Rodríguez-López (Departamento de Física, Universidad Autónoma Metropolitana) Prof. Björn Baumeier (Eindhoven University of Technology, Department of Mathematics and Computer Science & Institute for Complex Molecular Systems) Prof. Mikko Karttunen (University of Westrn Ontario, Department of Chemistry)

Presentation Materials

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