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

Published

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 RG for microstructure characterization of polyelectrolyte dendrimer is also discussed from the scattering perspective.
Citation
Journal of Chemical Physics
Volume
136
Issue
14

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 April 19, 2024)
Created April 13, 2012, Updated October 12, 2021