A force field for describing the polyvinylpyrrolidone-mediated solution-phase synthesis of shape-selective ag nanoparticles

Ya Zhou, Wissam A. Saidi, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Polyvinylpyrrolidone (PVP), ethylene glycol (EG), and polyethylene oxide (PEO) are key molecules in the solution-phase synthesis of Ag nanostructures. To resolve various aspects of this synthesis, we develop a classical force field to describe the interactions of these molecules with Ag surfaces. We parametrize the force field through force and energy matching to results from first-principles density-functional theory (DFT). Our force field reproduces the DFT binding energies and configurations of these molecules on Ag(100) and Ag(111). Our force field also yields a binding energy for EG on Ag(110) that is in agreement with experiment. Molecular-dynamics simulations based on this force field indicate that the preferential binding affinity of the chains for Ag(100) increases significantly beyond the segment binding energy for PVP decamers, but not for PEO. This agrees with experimental observations that PVP is a more successful structure-directing agent than is PEO.

Original languageEnglish (US)
Pages (from-to)3366-3374
Number of pages9
JournalJournal of Physical Chemistry C
Volume118
Issue number6
DOIs
StatePublished - Feb 13 2014

Fingerprint

Povidone
Polyethylene oxides
Binding energy
field theory (physics)
Ethylene Glycol
Nanoparticles
Ethylene glycol
nanoparticles
Molecules
Density functional theory
synthesis
polyethylenes
binding energy
oxides
glycols
ethylene
Molecular dynamics
Nanostructures
density functional theory
molecules

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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abstract = "Polyvinylpyrrolidone (PVP), ethylene glycol (EG), and polyethylene oxide (PEO) are key molecules in the solution-phase synthesis of Ag nanostructures. To resolve various aspects of this synthesis, we develop a classical force field to describe the interactions of these molecules with Ag surfaces. We parametrize the force field through force and energy matching to results from first-principles density-functional theory (DFT). Our force field reproduces the DFT binding energies and configurations of these molecules on Ag(100) and Ag(111). Our force field also yields a binding energy for EG on Ag(110) that is in agreement with experiment. Molecular-dynamics simulations based on this force field indicate that the preferential binding affinity of the chains for Ag(100) increases significantly beyond the segment binding energy for PVP decamers, but not for PEO. This agrees with experimental observations that PVP is a more successful structure-directing agent than is PEO.",
author = "Ya Zhou and Saidi, {Wissam A.} and Fichthorn, {Kristen Ann}",
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A force field for describing the polyvinylpyrrolidone-mediated solution-phase synthesis of shape-selective ag nanoparticles. / Zhou, Ya; Saidi, Wissam A.; Fichthorn, Kristen Ann.

In: Journal of Physical Chemistry C, Vol. 118, No. 6, 13.02.2014, p. 3366-3374.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A force field for describing the polyvinylpyrrolidone-mediated solution-phase synthesis of shape-selective ag nanoparticles

AU - Zhou, Ya

AU - Saidi, Wissam A.

AU - Fichthorn, Kristen Ann

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N2 - Polyvinylpyrrolidone (PVP), ethylene glycol (EG), and polyethylene oxide (PEO) are key molecules in the solution-phase synthesis of Ag nanostructures. To resolve various aspects of this synthesis, we develop a classical force field to describe the interactions of these molecules with Ag surfaces. We parametrize the force field through force and energy matching to results from first-principles density-functional theory (DFT). Our force field reproduces the DFT binding energies and configurations of these molecules on Ag(100) and Ag(111). Our force field also yields a binding energy for EG on Ag(110) that is in agreement with experiment. Molecular-dynamics simulations based on this force field indicate that the preferential binding affinity of the chains for Ag(100) increases significantly beyond the segment binding energy for PVP decamers, but not for PEO. This agrees with experimental observations that PVP is a more successful structure-directing agent than is PEO.

AB - Polyvinylpyrrolidone (PVP), ethylene glycol (EG), and polyethylene oxide (PEO) are key molecules in the solution-phase synthesis of Ag nanostructures. To resolve various aspects of this synthesis, we develop a classical force field to describe the interactions of these molecules with Ag surfaces. We parametrize the force field through force and energy matching to results from first-principles density-functional theory (DFT). Our force field reproduces the DFT binding energies and configurations of these molecules on Ag(100) and Ag(111). Our force field also yields a binding energy for EG on Ag(110) that is in agreement with experiment. Molecular-dynamics simulations based on this force field indicate that the preferential binding affinity of the chains for Ag(100) increases significantly beyond the segment binding energy for PVP decamers, but not for PEO. This agrees with experimental observations that PVP is a more successful structure-directing agent than is PEO.

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