Multiscale modeling of polymer rheology

by: Subhranil De, Jacob Fish, Mark S Shephard, Pawel Keblinski, Sanat K Kumar

Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 74, No. 3. (2006)

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Abstract

We propose a simulation method which can be used to readily parallelize simulations on systems with a large spatial extent. We simulate small parts of the system with independent molecular dynamics simulations, and only occasionally pass information between them through a constitutive model free continuum approach. We illustrate the power of this method in the case of a polymeric fluid undergoing rapid one-dimensional shear flow. Since we show that this flow problem cannot be modeled by using a steady-state constitutive model, this method offers the unique capability for accessing the nonlinear viscoelasticity of complex fluids.

@article{citeulike:1245147, abstract = {We propose a simulation method which can be used to readily parallelize simulations on systems with a large spatial extent. We simulate small parts of the system with independent molecular dynamics simulations, and only occasionally pass information between them through a constitutive model free continuum approach. We illustrate the power of this method in the case of a polymeric fluid undergoing rapid one-dimensional shear flow. Since we show that this flow problem cannot be modeled by using a steady-state constitutive model, this method offers the unique capability for accessing the nonlinear viscoelasticity of complex fluids.}, author = {De, Subhranil and Fish, Jacob and Shephard, Mark S. and Keblinski, Pawel and Kumar, Sanat K. }, citeulike-article-id = {1245147}, doi = {http://dx.doi.org/10.1103/PhysRevE.74.030801}, journal = {Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)}, keywords = {articles}, number = {3}, posted-at = {2007-04-23 13:20:32}, priority = {2}, publisher = {APS}, title = {Multiscale modeling of polymer rheology}, url = {http://dx.doi.org/10.1103/PhysRevE.74.030801}, volume = {74}, year = {2006} }

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TY - JOUR ID - citeulike:1245147 L3 - citeulike-article-id:1245147 TI - Multiscale modeling of polymer rheology JF - Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) VL - 74 IS - 3 PB - APS N2 - We propose a simulation method which can be used to readily parallelize simulations on systems with a large spatial extent. We simulate small parts of the system with independent molecular dynamics simulations, and only occasionally pass information between them through a constitutive model free continuum approach. We illustrate the power of this method in the case of a polymeric fluid undergoing rapid one-dimensional shear flow. Since we show that this flow problem cannot be modeled by using a steady-state constitutive model, this method offers the unique capability for accessing the nonlinear viscoelasticity of complex fluids. KW - articles AU - De, Subhranil AU - Fish, Jacob AU - Shephard, Mark AU - Keblinski, Pawel AU - Kumar, Sanat PY - 2006/// UR - http://dx.doi.org/10.1103/PhysRevE.74.030801 ER -

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