Computational simulations of solvation force and squeezing out of dodecane chain molecules in an atomic force microscope

Xu, Rong -Guang; Xiang, Yuan; Leng, Yongsheng

doi:10.1063/1.4996886

Title: Computational simulations of solvation force and squeezing out of dodecane chain molecules in an atomic force microscope

Journal Article · Mon Aug 07 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4996886· OSTI ID:1497878

Xu, Rong -Guang ^[1];

^[1];

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The George Washington University, Washington, DC (United States). Dept. of Mechanical and Aerospace Engineering

Understanding the squeeze out behaviors of liquid films at nanometer scale in an atomic force microscope (AFM) has been a significant interest since the 1990s. We carry out all-atom static-mode AFM simulations in a liquid-vapor molecular dynamics ensemble to investigate the solvation force oscillation and squeeze out mechanisms of a confined linear dodecane fluid between a gold AFM tip and a mica substrate. Solvation force oscillations are found to be associated with the layering transition of the liquid film and unstable jumps of the AFM tip. Detailed structural analyses and molecular animations show that the local permeation of chain molecules and the squeeze out of molecules near the edge of contact promote the layering transition under compression. The confinement-induced slow down dynamics is manifested by the decrease in diffusivity and increase in rotational relaxation times. Furthermore, the persistent diffusive behavior of dodecane chain molecules even in the single-monolayer film is attributed to the chain sliding motions in the film due to the substantial vacancy space and thermal fluctuations.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1497878

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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