Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water

Bin Wu; Yun Liu; Xin Li; Eugene Mamontov; Alexander I. Kolesnikov; Souleymane O. Diallo; Changwoo Do; Lionel Porcar; Kunlun Hong; Sean C. Smith; Li Liu; Gregory S. Smith; Takeshi Egami; Wei Ren Chen

doi:10.1021/ja3125959

Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water

Bin Wu, Yun Liu, Xin Li, Eugene Mamontov, Alexander I. Kolesnikov, Souleymane O. Diallo, Changwoo Do, Lionel Porcar, Kunlun Hong, Sean C. Smith, Li Liu, Gregory S. Smith, Takeshi Egami, Wei Ren Chen

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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.

Original language	English
Pages (from-to)	5111-5117
Number of pages	7
Journal	Journal of the American Chemical Society
Volume	135
Issue number	13
DOIs	https://doi.org/10.1021/ja3125959
State	Published - Apr 3 2013

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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.",

author = "Bin Wu and Yun Liu and Xin Li and Eugene Mamontov and Kolesnikov, {Alexander I.} and Diallo, {Souleymane O.} and Changwoo Do and Lionel Porcar and Kunlun Hong and Smith, {Sean C.} and Li Liu and Smith, {Gregory S.} and Takeshi Egami and Chen, {Wei Ren}",

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doi = "10.1021/ja3125959",

language = "English",

volume = "135",

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TY - JOUR

T1 - Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water

AU - Wu, Bin

AU - Liu, Yun

AU - Li, Xin

AU - Mamontov, Eugene

AU - Kolesnikov, Alexander I.

AU - Diallo, Souleymane O.

AU - Do, Changwoo

AU - Porcar, Lionel

AU - Hong, Kunlun

AU - Smith, Sean C.

AU - Liu, Li

AU - Smith, Gregory S.

AU - Egami, Takeshi

AU - Chen, Wei Ren

PY - 2013/4/3

Y1 - 2013/4/3

N2 - 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.

AB - 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.

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DO - 10.1021/ja3125959

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EP - 5117

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 13

ER -

Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water

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