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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation
Journal of Chemical Physics, Volume 136, No. 14, Article 144901, Year 2012
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Description
Based on atomistic molecular dynamics (MD) simulations, the small angle neutron scattering (SANS) intensity behavior of a single generation-4 polyelectrolyte polyamidoamine starburst dendrimer is investigated at different levels of molecular protonation. The SANS form factor, P(Q), and Debye autocorrelation function, γ (r), are calculated from the equilibrium MD trajectory based on a mathematical approach proposed in this work. The consistency found in comparison against previously published experimental findings (W.-R. Chen, L. Porcar, Y. Liu, P. D. Butler, and L. J. Magid, Macromolecules 40, 5887 (2007)) leads to a link between the neutron scattering experiment and MD computation, and fresh perspectives. The simulations enable scattering calculations of not only the hydrocarbons but also the contribution from the scattering length density fluctuations caused by structured, confined water within the dendrimer. Based on our computational results, we explore the validity of using radius of gyration RG for microstructure characterization of a polyelectrolyte dendrimer from the scattering perspective. © 2012 American Institute of Physics.
Authors & Co-Authors
Wu, Bin
United States, Oak Ridge
Oak Ridge National Laboratory
United States, Troy
Rensselaer Polytechnic Institute
Kerkeni, B.
Tunisia, La Marsa
University of Carthage, Institut Préparatoire Aux Études Scientifiques et Techniques
Egami, Takeshi
United States, Knoxville
The University of Tennessee, Knoxville
Do, Changwoo
United States, Oak Ridge
Oak Ridge National Laboratory
Liu, Yun
United States, Newark
University of Delaware
United States, Gaithersburg
Nist Center for Neutron Research
Wang, Yongmei
United States, Memphis
University of Memphis
Porcar, Lionel
France, Grenoble
Institut Laue-langevin
Hong, Kunlun
United States, Oak Ridge
Oak Ridge National Laboratory
Smith, Sean C.
United States, Oak Ridge
Oak Ridge National Laboratory
Liu, Emily L.
United States, Troy
Rensselaer Polytechnic Institute
Smith, Gregory S.
United States, Oak Ridge
Oak Ridge National Laboratory
Chen, Wei Ren
United States, Oak Ridge
Oak Ridge National Laboratory
Statistics
Citations: 21
Authors: 12
Affiliations: 8
Identifiers
Doi:
10.1063/1.3697479
ISSN:
00219606
Research Areas
Environmental
Study Approach
Quantitative