Numerical Treatment of Stokes Solvent Flow and Solute-Solvent Interfacial Dynamics for Nonpolar Molecules
We design and implement numerical methods for the incompressible Stokes solvent flow and solute-solvent interface motion for nonpolar molecules in aqueous solvent. The balance of viscous force, surface tension, and van der Waals type dispersive force leads to a traction boundary condition on the sol...
| Publié dans: | Journal of scientific computing. - 1999. - 67(2016), 2 vom: 02. Mai, Seite 705-723 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2016
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| Accès à la collection: | Journal of scientific computing |
| Sujets: | Journal Article Nonpolar molecules change of volume ghost fluid method interface motion level-set method solute-solvent interface the Stokes equation traction boundary conditions |
| Résumé: | We design and implement numerical methods for the incompressible Stokes solvent flow and solute-solvent interface motion for nonpolar molecules in aqueous solvent. The balance of viscous force, surface tension, and van der Waals type dispersive force leads to a traction boundary condition on the solute-solvent interface. To allow the change of solute volume, we design special numerical boundary conditions on the boundary of a computational domain through a consistency condition. We use a finite difference ghost fluid scheme to discretize the Stokes equation with such boundary conditions. The method is tested to have a second-order accuracy. We combine this ghost fluid method with the level-set method to simulate the motion of the solute-solvent interface that is governed by the solvent fluid velocity. Numerical examples show that our method can predict accurately the blow up time for a test example of curvature flow and reproduce the polymodal (e.g., dry and wet) states of hydration of some simple model molecular systems |
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| Description: | Date Revised 30.09.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 0885-7474 |