Structured Water in Polyelectrolyte Dendrimers: Understanding Small Angle Neutron Scattering Results through Atomistic Simulation

Published

April 14, 2012

Author(s)

Bin Wu, Boutheina Kerkeni, Takeshi Egami, Changwoo Do, Yun Liu, Yongmei Wang, Lionel Porcar, Kunlun Hong, Sean C. Smith, Emily L. Liu, Gregory S. Smith, Wei-Ren Chen

Abstract

Based on atomisitc dynamics (MD)simulations, small angle neutron scattering (SANS)intensity behavior of single generation 4 9G$) polyelectrolyte polyamidoamine starburst dendrimer (PAMAM) dendrimer is investigate at different levels of molecular protonation. SANS form factor P(Q) and Debye autocorrlation function γ(r are respectively calculated from the equilibrium MD trajectory based on an mathematical approach proposed in this work which provides a proper link between the neutron scattering experiments and MD computation. Via comparing the MD-predicted and experimental scattering functions, the focus is placed on understanding the effect of scattering length density fluctiation caused by confined water structuring on the microscopic structure of dendrimer which is reflected in its scattering signature. Morever, based on our computational results, the validity of using radius of gyration R_G for microstructure characterization of polyelectrolyte dendrimer is also discussed from the scattering perspective.

Citation

Journal of Chemical Physics

Volume

136

Issue

14

Pub Type

Journals

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Keywords

small angle neutron scattering, dendrimer

Citation

Wu, B. , Kerkeni, B. , Egami, T. , Do, C. , Liu, Y. , Wang, Y. , Porcar, L. , Hong, K. , Smith, S. , Liu, E. , Smith, G. and Chen, W. (2012), Structured Water in Polyelectrolyte Dendrimers: Understanding Small Angle Neutron Scattering Results through Atomistic Simulation, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=910603 (Accessed December 26, 2024)