Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate

Kun Qian Yu; Ze Sheng Li; Jia Zhong Sun

doi:10.1021/la0155045

Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate

Kun Qian Yu, Ze Sheng Li^*, Jia Zhong Sun

^*Corresponding author for this work

Jilin University

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

5 Citations (Scopus)

Abstract

A molecular dynamics (MD) simulation has been carried out to investigate the morphology and structure of monolayer and multilayer of chiral molecule N-stearoy-L-glutamic acid (C₁₈-L-Glu) self-assembled on a mica surface. Energy changes during the MD run have been analyzed. The results show that hydrogen-bonding effects are the major driving forces in the layer formation of C₁₈-L-Glu on a mica surface. On the basis of the simulation results, we proposed a multilayerad model for the self-assembling of C₁₈-L-Glu on a mica surface.

Original language	English
Pages (from-to)	1419-1425
Number of pages	7
Journal	Langmuir
Volume	18
Issue number	4
DOIs	https://doi.org/10.1021/la0155045
Publication status	Published - 19 Feb 2002
Externally published	Yes

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Yu, K. Q., Li, Z. S., & Sun, J. Z. (2002). Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate. Langmuir, 18(4), 1419-1425. https://doi.org/10.1021/la0155045

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title = "Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate",

abstract = "A molecular dynamics (MD) simulation has been carried out to investigate the morphology and structure of monolayer and multilayer of chiral molecule N-stearoy-L-glutamic acid (C18-L-Glu) self-assembled on a mica surface. Energy changes during the MD run have been analyzed. The results show that hydrogen-bonding effects are the major driving forces in the layer formation of C18-L-Glu on a mica surface. On the basis of the simulation results, we proposed a multilayerad model for the self-assembling of C18-L-Glu on a mica surface.",

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T1 - Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate

AU - Yu, Kun Qian

AU - Li, Ze Sheng

AU - Sun, Jia Zhong

PY - 2002/2/19

Y1 - 2002/2/19

N2 - A molecular dynamics (MD) simulation has been carried out to investigate the morphology and structure of monolayer and multilayer of chiral molecule N-stearoy-L-glutamic acid (C18-L-Glu) self-assembled on a mica surface. Energy changes during the MD run have been analyzed. The results show that hydrogen-bonding effects are the major driving forces in the layer formation of C18-L-Glu on a mica surface. On the basis of the simulation results, we proposed a multilayerad model for the self-assembling of C18-L-Glu on a mica surface.

AB - A molecular dynamics (MD) simulation has been carried out to investigate the morphology and structure of monolayer and multilayer of chiral molecule N-stearoy-L-glutamic acid (C18-L-Glu) self-assembled on a mica surface. Energy changes during the MD run have been analyzed. The results show that hydrogen-bonding effects are the major driving forces in the layer formation of C18-L-Glu on a mica surface. On the basis of the simulation results, we proposed a multilayerad model for the self-assembling of C18-L-Glu on a mica surface.

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U2 - 10.1021/la0155045

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SP - 1419

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JO - Langmuir

JF - Langmuir

IS - 4

ER -

Molecular dynamics simulation of self-assembled layer-by-layer structures of chiral molecules on substrate

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