DOI: 10.1063/1.2363978. Molecular simulation studies of the structure of phosphorylcholine self-assembled monolayers

Molecular simulation studies of the structure of phosphorylcholine self-assembled monolayers

10.1063/1.2363978

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report a study of the structure of phosphorylcholine self-assembled monolayers (PC-SAMs) on Au(111) surfaces using both molecular mechanics (MM) and molecular dynamics (MD) simulation techniques. The lattice structure (i.e., packing densities and patterns) of the PC chains was determined first, by examining the packing energies of different structures by MM simulations in an implicit solvent. The chain orientation (i.e., antiparallel and parallel arrangements of the PC head groups) was then evaluated. The initial azimuthal angles of the PC chains were also adjusted to ensure that the optimal lattice structure was found. Finally, the two most probable lattice structures were solvated with explicit water molecules and their energies were compared after 1.5ns of MD simulations to verify the optimal structures obtained from MM. We found that the optimal lattice structure of the PC-SAM corresponds to a √7×√7 R19° lattice structure (i.e., surface coverage of 50.4Å2∕molecule) with a parallel arrangement of the head groups. The corresponding thickness of the optimal PC-SAM is 13.4Å which is in agreement with that from experiments. The head groups of the PC chains are aligned on the surface in such a way that their dipole components are minimized. The P→N vector of the head groups forms an angle of 82° with respect to the surface normal. The tilt direction of molecular chains was observed to be towards their next nearest neighbor.

Bibliography

Zheng, J., He, Y., Chen, S., Li, L., Bernards, M. T., & Jiang, S. (2006). Molecular simulation studies of the structure of phosphorylcholine self-assembled monolayers. The Journal of Chemical Physics, 125(17).

Authors 6

Jie Zheng (first)
Yi He (additional)
Shengfu Chen (additional)
Lingyan Li (additional)
Matthew T. Bernards (additional)
Shaoyi Jiang (additional)

References 32 Referenced 40

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Dates

Type	When
Created	18 years, 9 months ago (Nov. 8, 2006, 4:45 p.m.)
Deposited	2 years ago (Aug. 3, 2023, 5:58 p.m.)
Indexed	1 month ago (July 30, 2025, 6:48 a.m.)
Issued	18 years, 9 months ago (Nov. 7, 2006)
Published	18 years, 9 months ago (Nov. 7, 2006)
Published Online	18 years, 9 months ago (Nov. 7, 2006)
Published Print	18 years, 9 months ago (Nov. 7, 2006)

Funders 0

None

BibTeX

@article{Zheng_2006, title={Molecular simulation studies of the structure of phosphorylcholine self-assembled monolayers}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2363978}, DOI={10.1063/1.2363978}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zheng, Jie and He, Yi and Chen, Shengfu and Li, Lingyan and Bernards, Matthew T. and Jiang, Shaoyi}, year={2006}, month=nov }

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  "abstract": "<jats:p>We report a study of the structure of phosphorylcholine self-assembled monolayers (PC-SAMs) on Au(111) surfaces using both molecular mechanics (MM) and molecular dynamics (MD) simulation techniques. The lattice structure (i.e., packing densities and patterns) of the PC chains was determined first, by examining the packing energies of different structures by MM simulations in an implicit solvent. The chain orientation (i.e., antiparallel and parallel arrangements of the PC head groups) was then evaluated. The initial azimuthal angles of the PC chains were also adjusted to ensure that the optimal lattice structure was found. Finally, the two most probable lattice structures were solvated with explicit water molecules and their energies were compared after 1.5ns of MD simulations to verify the optimal structures obtained from MM. We found that the optimal lattice structure of the PC-SAM corresponds to a \u221a7\u00d7\u221a7\u2008R19\u00b0 lattice structure (i.e., surface coverage of 50.4\u00c52\u2215molecule) with a parallel arrangement of the head groups. The corresponding thickness of the optimal PC-SAM is 13.4\u00c5 which is in agreement with that from experiments. The head groups of the PC chains are aligned on the surface in such a way that their dipole components are minimized. The P\u2192N vector of the head groups forms an angle of 82\u00b0 with respect to the surface normal. The tilt direction of molecular chains was observed to be towards their next nearest neighbor.</jats:p>",
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