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Predictions of the excess pressure drop of Boger fluids through a 2:1:2 contraction–expansion geometry using non-equilibrium molecular dynamics

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Abstract

Non-equilibrium molecular dynamics are used to generate the flow of polymer solutions, specifically of Boger fluids, through a planar 2:1:2 contraction–expansion geometry. The solvent molecules are represented by Lennard–Jones particles, while linear molecules are described by spring-monomers with a finite extensible non-linear elastic spring potential. The equations for Poiseuille flow are solved using a multiple time-scale algorithm extended to non-equilibrium situations. Simulations are performed at constant temperature using Nose–Hoover dynamics. At simulation conditions, changes in concentration show no significant effect on molecular conformation, velocity profiles, and stress fields, while variations in the Deborah number have a strong influence on fluid response. Increasing the magnitude of the Deborah number (De), larger deformation rates are developed in the flow region. For a Deborah number of one, the non-dimensional pressure drop presents values lower than the correspondent Newtonian case. However, for large Deborah numbers, the pressure drop increases above the Newtonian reference. An effective excess pressure drop above the Newtonian value is predicted for Boger fluids along this geometry.

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Acknowledgements

The authors are grateful for the financial support from the Consejo Nacional de Ciencia y Tecnología (CONACYT) through the projects 47192 and 83501.

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Authors and Affiliations

  1. Facultad de Ciencias Básicas, Ingeniería y Tecnología, Universidad Autónoma de Tlaxcala, Calzada Apizaquito S/N, Apizaco, Tlaxcala, 90300, México

    G. González González, J. Castillo Tejas & J. P. Aguayo Vallejo

  2. Departamento de Ingeniería Química, Instituto Tecnológico de Celaya, Avenida Tecnológico y García Cubas S/N, Celaya, Guanajuato, 38010, México

    Juan F. J. Alvarado

  3. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad Universitaria, México, D.F., 04510, México

    O. Manero

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  1. G. González González
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  2. J. Castillo Tejas
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  3. J. P. Aguayo Vallejo
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  4. Juan F. J. Alvarado
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  5. O. Manero
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Correspondence to J. Castillo Tejas.

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González, G.G., Tejas, J.C., Vallejo, J.P.A. et al. Predictions of the excess pressure drop of Boger fluids through a 2:1:2 contraction–expansion geometry using non-equilibrium molecular dynamics. Rheol Acta 48, 1017–1030 (2009). https://doi.org/10.1007/s00397-009-0385-5

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  • DOI: https://doi.org/10.1007/s00397-009-0385-5

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