Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment

by: B Jiang, NJ Crawford, DJ Keffer, BJ Edwards, JL Adcock

Molecular Simulation, Vol. 33, No. 9. (2007), pp. 871-878.

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Abstract

Four short-chain perfluoropolyethers (PFPEs) with varied architectural modifications have been studied rheologically using non-equilibrium molecular dynamics simulation and experiment. An explicit-atom potential, which treats all fluorine atoms equivalently, is not capable of reproducing the experimentally observed trends in viscosity among the four compounds. Rather, the parameters of the potential governing the interaction of fluorine must reflect the proximity of the fluorine to the oxygen in the ether linkage. Defining four different types of fluorine atoms, we are able to reproduce the experimentally observed trends in viscosity among the four compounds. We examine the effect of this potential change on the structural properties as well.

@article{citeulike:1585375, abstract = {Four short-chain perfluoropolyethers (PFPEs) with varied architectural modifications have been studied rheologically using non-equilibrium molecular dynamics simulation and experiment. An explicit-atom potential, which treats all fluorine atoms equivalently, is not capable of reproducing the experimentally observed trends in viscosity among the four compounds. Rather, the parameters of the potential governing the interaction of fluorine must reflect the proximity of the fluorine to the oxygen in the ether linkage. Defining four different types of fluorine atoms, we are able to reproduce the experimentally observed trends in viscosity among the four compounds. We examine the effect of this potential change on the structural properties as well.}, author = {Jiang, B. and Crawford, N. J. and Keffer, D. J. and Edwards, B. J. and Adcock, J. L. }, citeulike-article-id = {1585375}, doi = {10.1080/08927020701275035}, journal = {Molecular Simulation}, keywords = {biomembranes, emulsions}, number = {9}, pages = {871--878}, posted-at = {2007-08-23 13:22:49}, priority = {0}, publisher = {Taylor \& Francis}, title = {Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment}, url = {http://dx.doi.org/10.1080/08927020701275035}, volume = {33}, year = {2007} }

RIS record

TY - JOUR ID - citeulike:1585375 L3 - citeulike-article-id:1585375 TI - Comparison of rheological properties of short-chain perfluoropolyethers through simulation and experiment JF - Molecular Simulation VL - 33 IS - 9 SP - 871 EP - 878 PB - Taylor & Francis N2 - Four short-chain perfluoropolyethers (PFPEs) with varied architectural modifications have been studied rheologically using non-equilibrium molecular dynamics simulation and experiment. An explicit-atom potential, which treats all fluorine atoms equivalently, is not capable of reproducing the experimentally observed trends in viscosity among the four compounds. Rather, the parameters of the potential governing the interaction of fluorine must reflect the proximity of the fluorine to the oxygen in the ether linkage. Defining four different types of fluorine atoms, we are able to reproduce the experimentally observed trends in viscosity among the four compounds. We examine the effect of this potential change on the structural properties as well. KW - biomembranes KW - emulsions AU - Jiang, B AU - Crawford, NJ AU - Keffer, DJ AU - Edwards, BJ AU - Adcock, JL PY - 2007/// UR - http://dx.doi.org/10.1080/08927020701275035 ER -

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