title: Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water.
abstract: Atomistic molecular dynamics (MD) simulations were carried out to investigate the local dynamics of polyelectrolyte dendrimers dissolved in deuterium oxide (D2O) and its dependence on molecular charge. Enhanced segmental dynamics upon increase in molecular charge is observed, consistent with quasielastic neutron scattering (QENS) measurements. A strong coupling between the intradendrimer local hydration level and segmental dynamics is also revealed. Compelling evidence shows these findings originate from the electrostatic interaction between the hydrocarbon components of a dendrimer and the invasive water. This combined study provides fundamental insight into the dynamics of charged polyelectrolytes and the solvating water molecules.
authors.affiliation: Biology and Soft Matter Division, ‡The Center for Nanophase Materials Sciences, §Chemical & Engineering Materials Division, ∥Quantum Condensed Matter Division, and ⊥Joint Institute for Neutron Sciences, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Bin
authors.initials: B
authors.lastname: Wu
authors.forename: Yun
authors.initials: Y
authors.lastname: Liu
authors.forename: Xin
authors.initials: X
authors.lastname: Li
authors.forename: Eugene
authors.initials: E
authors.lastname: Mamontov
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Kolesnikov
authors.forename: Souleymane O
authors.initials: SO
authors.lastname: Diallo
authors.forename: Changwoo
authors.initials: C
authors.lastname: Do
authors.forename: Lionel
authors.initials: L
authors.lastname: Porcar
authors.forename: Kunlun
authors.initials: K
authors.lastname: Hong
authors.forename: Sean C
authors.initials: SC
authors.lastname: Smith
authors.forename: Li
authors.initials: L
authors.lastname: Liu
authors.forename: Gregory S
authors.initials: GS
authors.lastname: Smith
authors.forename: Takeshi
authors.initials: T
authors.lastname: Egami
authors.forename: Wei-Ren
authors.initials: WR
authors.lastname: Chen