Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers

Christian D. Lorenz; Michael Chandross; J. Matthew D. Lane; Gary S. Grest

Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers

Christian D. Lorenz, Michael Chandross, J. Matthew D. Lane, Gary S. Grest

Sandia Natl Labs, Albuquerque

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

23 Citations (Scopus)

Abstract

We report the results of large-scale molecular dynamics simulations of water confined between alkylsilane Si(OH)(3)(CH2)(10)COOH self-assembled monolayers (SAMs) on an amorphous silica substrate. The structure and dynamics of the confined water are studied for applied pressures ranging from approximately 50 to 400 MPa. The viscosity and microscopic friction of the confined water are determined from steady-state shear simulations. We find that the viscosity of the water increases only slightly compared with bulk water under comparable pressures. There is no evidence of ice-like layers being formed near the COOH end groups of the SAMs. The microscopic friction coefficients could only be calculated at high shear rates due to the low viscosity of the water and are found to decrease with increasing amounts of water, similar to experiment.

Original language	English
Article number	034005
Journal	MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume	18
Issue number	3
Publication status	Published - 2010

Cite this

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title = "Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers",

abstract = "We report the results of large-scale molecular dynamics simulations of water confined between alkylsilane Si(OH)(3)(CH2)(10)COOH self-assembled monolayers (SAMs) on an amorphous silica substrate. The structure and dynamics of the confined water are studied for applied pressures ranging from approximately 50 to 400 MPa. The viscosity and microscopic friction of the confined water are determined from steady-state shear simulations. We find that the viscosity of the water increases only slightly compared with bulk water under comparable pressures. There is no evidence of ice-like layers being formed near the COOH end groups of the SAMs. The microscopic friction coefficients could only be calculated at high shear rates due to the low viscosity of the water and are found to decrease with increasing amounts of water, similar to experiment.",

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year = "2010",

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T1 - Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers

AU - Lorenz, Christian D.

AU - Chandross, Michael

AU - Lane, J. Matthew D.

AU - Grest, Gary S.

PY - 2010

Y1 - 2010

N2 - We report the results of large-scale molecular dynamics simulations of water confined between alkylsilane Si(OH)(3)(CH2)(10)COOH self-assembled monolayers (SAMs) on an amorphous silica substrate. The structure and dynamics of the confined water are studied for applied pressures ranging from approximately 50 to 400 MPa. The viscosity and microscopic friction of the confined water are determined from steady-state shear simulations. We find that the viscosity of the water increases only slightly compared with bulk water under comparable pressures. There is no evidence of ice-like layers being formed near the COOH end groups of the SAMs. The microscopic friction coefficients could only be calculated at high shear rates due to the low viscosity of the water and are found to decrease with increasing amounts of water, similar to experiment.

AB - We report the results of large-scale molecular dynamics simulations of water confined between alkylsilane Si(OH)(3)(CH2)(10)COOH self-assembled monolayers (SAMs) on an amorphous silica substrate. The structure and dynamics of the confined water are studied for applied pressures ranging from approximately 50 to 400 MPa. The viscosity and microscopic friction of the confined water are determined from steady-state shear simulations. We find that the viscosity of the water increases only slightly compared with bulk water under comparable pressures. There is no evidence of ice-like layers being formed near the COOH end groups of the SAMs. The microscopic friction coefficients could only be calculated at high shear rates due to the low viscosity of the water and are found to decrease with increasing amounts of water, similar to experiment.

M3 - Article

VL - 18

JO - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

JF - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

IS - 3

M1 - 034005

ER -

Nanotribology of water confined between hydrophilic alkylsilane self-assembled monolayers

Abstract

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