Molecular Dynamics Simulations of Alkylsilane Stationary-Phase Order and Disorder. 1. Effects of Surface Coverage and Bonding Chemistry

2005 ◽  
Vol 77 (24) ◽  
pp. 7852-7861 ◽  
Author(s):  
Katrice A. Lippa ◽  
Lane C. Sander ◽  
Raymond D. Mountain
Keyword(s):  
Molecular Dynamics ◽  
Stationary Phase ◽  
Molecular Dynamics Simulations ◽  
Surface Coverage ◽  
Order And Disorder ◽  
Dynamics Simulations ◽  
Bonding Chemistry

Crystalline order and disorder in dusty plasmas investigated by nonequilibrium molecular dynamics simulations

2019 ◽  
Vol 28 (5) ◽  
pp. 055201
Author(s):  
Aamir Shahzad ◽  
Maogang He ◽  
Sheeba Ghani ◽  
Muhammad Kashif ◽  
Tariq Munir ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dusty Plasmas ◽  
Nonequilibrium Molecular Dynamics ◽  
Crystalline Order ◽  
Order And Disorder ◽  
Dynamics Simulations

Peptoids as a Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sébastien Hoyas ◽  
Otello M. Roscioni ◽  
Corentin Tonneaux ◽  
Pascal Gerbaux ◽  
Jérôme Cornil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Liquid Chromatography ◽  
Stationary Phase ◽  
Molecular Dynamics Simulations ◽  
Chiral Stationary Phase ◽  
Dynamics Simulations

scholarly journals Identifying Local Regions of Order and Disorder in FG-Nucleoporins and Partially Disordered Proteins Using Molecular Dynamics Simulations

2014 ◽  
Vol 106 (2) ◽  
pp. 608a
Author(s):  
Timothy G. Connolly ◽  
David Ando ◽  
Robert L. Wang ◽  
Ajay Gopinathan ◽  
Shawn D. Newsam ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Disordered Proteins ◽  
Order And Disorder ◽  
Dynamics Simulations ◽  
Partially Disordered Proteins

scholarly journals Molecular Structure Characteristics and Wetting Behaviors of Alkyl Binary Doped Ionic Liquids’ Thin Lubricating Films on Silicon Surfaces: Molecular Dynamics Simulations

2019 ◽  
Vol 2019 ◽  
pp. 1-13
Author(s):  
Sisi Liu ◽  
He Sun ◽  
Xiaoning Huang ◽  
Shuangshuang Ruan ◽  
Haixu Lu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Surface Coverage ◽  
Silicon Surfaces ◽  
Structure Characteristics ◽  
Lubricating Film ◽  
Dynamics Simulations ◽  
Wetting Behaviors

The molecular structure characteristics and wetting behaviors of alkyl binary doped ionic liquids’ (ILs) thin lubricating film on silicon surfaces, which are composed of a (DA) self-assembled monolayer (SAM) and a binary doped ILs layer, are probed by molecular dynamics simulations. In the binary doped ILs layer, 1-carboxyethyl-3-methylimidazolium chloride ([CMIM]Cl) ILs were bonded to the terminal amino (NH2) groups of the DA SAM, and 1-dodecyl-3-methylimidazolium hexafluorophosphate ([DMIM]PF6) ILs were distributed around the [CMIM]Cl molecules by physical adsorption. Additionally, surface coverage and chain grafting positions of the bonded-phase [CMIM]Cl and the adsorption properties of mobile-phase [DMIM]PF6 were investigated. The simulation results revealed that the optimal surface coverage of [CMIM]Cl on the DA SAM was 50% with a lateral spacing of 2a and a longitudinal spacing of 22a, in which a is the space between the adjacent molecules. Meanwhile, the optimal molecular ratio of [CMIM]Cl to [DMIM]PF6 was 1 : 4, leading to the stablest structure of the lubricating film. Wetting behaviors of thin lubricating film on silicon surfaces showed good hydrophobicity, which is helpful for reducing friction and adhesion. It can be anticipated that the alkyl binary doped ILs’ thin lubricating film is suitable for antifriction and antiadhesion applications on silicon surfaces.

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