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 · 06 August 2017 · Journal of Chemical Physics

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

Xu, Rong -Guang ^[1];

^[1];

^[1]

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 Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE

OSTI ID:: 1497878

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

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

Country of Publication:: United States

Language:: English

References (63)

Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field Price, Melissa L. P.; Ostrovsky, Dennis; Jorgensen, William L. Journal of Computational Chemistry, Vol. 22, Issue 13 https://doi.org/10.1002/jcc.1092	journal	January 2001
Layering transition in confined molecular thin films: Nucleation and growth Persson, B. N. J.; Tosatti, E. Physical Review B, Vol. 50, Issue 8 https://doi.org/10.1103/physrevb.50.5590	journal	August 1994
Oscillatory Dissipation of a Simple Confined Liquid Maali, Abdelhamid; Cohen-Bouhacina, Touria; Couturier, Gérard Physical Review Letters, Vol. 96, Issue 8 https://doi.org/10.1103/physrevlett.96.086105	journal	March 2006
Solvation and squeeze out of hexadecane on graphite Gosvami, N. N.; Sinha, S. K.; Hofbauer, W. The Journal of Chemical Physics, Vol. 126, Issue 21 https://doi.org/10.1063/1.2741538	journal	June 2007
Optimized intermolecular potential functions for liquid hydrocarbons Jorgensen, William L.; Madura, Jeffry D.; Swenson, Carol J. Journal of the American Chemical Society, Vol. 106, Issue 22 https://doi.org/10.1021/ja00334a030	journal	October 1984
Solvation Forces Using Sample-Modulation Atomic Force Microscopy Lim, Roderick; Li, Sam F. Y.; O'Shea, Sean J. Langmuir, Vol. 18, Issue 16 https://doi.org/10.1021/la011789+	journal	June 2002
Structure and solvation forces in confined films: Linear and branched alkanes Gao, Jianping; Luedtke, W. D.; Landman, Uzi The Journal of Chemical Physics, Vol. 106, Issue 10 https://doi.org/10.1063/1.473132	journal	March 1997
Reply to Comment on Reassessment of Solidification in Fluids Confined between Mica Sheets Granick, Steve; Zhu, Yingxi; Lin, Zhiqun Langmuir, Vol. 22, Issue 5 https://doi.org/10.1021/la052372x	journal	February 2006
Effect of branches on the structure of narrowly confined alkane fluids: n-hexadecane and 2,6,11,15-tetramethylhexadecane Cui, S. T.; Cummings, P. T.; Cochran, H. D. The Journal of Chemical Physics, Vol. 114, Issue 14 https://doi.org/10.1063/1.1357200	journal	April 2001
Effect of Tip Size on Force Measurement in Atomic Force Microscopy Lim, Leonard T. W.; Wee, Andrew T. S.; O'Shea, Sean J. Langmuir, Vol. 24, Issue 6 https://doi.org/10.1021/la703231h	journal	March 2008
Nanofluidics: Viscous Dissipation in Layered Liquid Films Becker, Thomas; Mugele, Frieder Physical Review Letters, Vol. 91, Issue 16 https://doi.org/10.1103/physrevlett.91.166104	journal	October 2003
Confinement-Induced Phase Transitions in Simple Liquids Klein, J.; Kumacheva, E. Science, Vol. 269, Issue 5225 https://doi.org/10.1126/science.269.5225.816	journal	August 1995
Experimental measurements of solvation forces in nonpolar liquids Christenson, Hugo K. The Journal of Chemical Physics, Vol. 78, Issue 11 https://doi.org/10.1063/1.444639	journal	June 1983
Contact stiffness and damping of liquid films in dynamic atomic force microscope Xu, Rong-Guang; Leng, Yongsheng The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4945713	journal	April 2016
Temperature dependence of solvation forces as measured in atomic force microscopy Lim, L. T. W.; Wee, A. T. S.; O’Shea, S. J. The Journal of Chemical Physics, Vol. 130, Issue 13 https://doi.org/10.1063/1.3096967	journal	April 2009
Glasslike Transition of a Confined Simple Fluid Demirel, A. Levent; Granick, Steve Physical Review Letters, Vol. 77, Issue 11 https://doi.org/10.1103/physrevlett.77.2261	journal	September 1996
Direct measurement of colloidal forces using an atomic force microscope Ducker, William A.; Senden, Tim J.; Pashley, Richard M. Nature, Vol. 353, Issue 6341 https://doi.org/10.1038/353239a0	journal	September 1991
Microscopic dynamics in water-swollen poly(vinyl alcohol) Müller-Plathe, Florian The Journal of Chemical Physics, Vol. 108, Issue 19 https://doi.org/10.1063/1.476180	journal	May 1998
Simple liquids confined to molecularly thin layers. I. Confinement-induced liquid-to-solid phase transitions Klein, Jacob; Kumacheva, Eugenia The Journal of Chemical Physics, Vol. 108, Issue 16 https://doi.org/10.1063/1.476114	journal	April 1998
A comparative study by the grand canonical Monte Carlo and molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films Leng, Yongsheng; Xiang, Yuan; Lei, Yajie The Journal of Chemical Physics, Vol. 139, Issue 7 https://doi.org/10.1063/1.4818536	journal	August 2013
Very Low Friction State of a Dodecane Film Confined between Mica Surfaces Jabbarzadeh, A.; Harrowell, Peter; Tanner, R. I. Physical Review Letters, Vol. 94, Issue 12 https://doi.org/10.1103/physrevlett.94.126103	journal	April 2005
Direct evidence for fluid–solid transition of nanoconfined fluids Docherty, Hugh; Cummings, Peter T. Soft Matter, Vol. 6, Issue 8 https://doi.org/10.1039/c000821d	journal	January 2010
Solvation force simulations in atomic force microscopy Xu, Rong-Guang; Leng, Yongsheng The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4879657	journal	June 2014
Equation of state of alkanes II Toxvaerd, S. The Journal of Chemical Physics, Vol. 107, Issue 13 https://doi.org/10.1063/1.474882	journal	October 1997
Liquid to solidlike transitions of molecularly thin films under shear Gee, Michelle L.; McGuiggan, Patricia M.; Israelachvili, Jacob N. The Journal of Chemical Physics, Vol. 93, Issue 3 https://doi.org/10.1063/1.459067	journal	August 1990
Density and Phase State of a Confined Nonpolar Fluid Kienle, Daniel F.; Kuhl, Tonya L. Physical Review Letters, Vol. 117, Issue 3 https://doi.org/10.1103/physrevlett.117.036101	journal	July 2016
Nonlinear Rheology of a Nanoconfined Simple Fluid Bureau, Lionel Physical Review Letters, Vol. 104, Issue 21 https://doi.org/10.1103/physrevlett.104.218302	journal	May 2010
Monotonic Damping in Nanoscopic Hydration Experiments Labuda, Aleksander; Kobayashi, Kei; Suzuki, Kazuhiro Physical Review Letters, Vol. 110, Issue 6 https://doi.org/10.1103/physrevlett.110.066102	journal	February 2013
Test liquids for quantitative MRI measurements of self-diffusion coefficient in vivo Tofts, P. S.; Lloyd, D.; Clark, C. A. Magnetic Resonance in Medicine, Vol. 43, Issue 3 https://doi.org/10.1002/(sici)1522-2594(200003)43:3<368::aid-mrm8>3.0.co;2-b	journal	March 2000
Reassessment of Solidification in Fluids Confined between Mica Sheets Zhu, Yingxi; Granick, Steve Langmuir, Vol. 19, Issue 20 https://doi.org/10.1021/la035155+	journal	September 2003
Measurement of forces in liquids using a force microscope Ducker, William A.; Senden, Tim J.; Pashley, Richard M. Langmuir, Vol. 8, Issue 7 https://doi.org/10.1021/la00043a024	journal	July 1992
Solvation forces near a graphite surface measured with an atomic force microscope O’Shea, S. J.; Welland, M. E.; Rayment, T. Applied Physics Letters, Vol. 60, Issue 19 https://doi.org/10.1063/1.107024	journal	May 1992
Effect of varying the 1–4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model Ye, Xianggui; Cui, Shengting; de Almeida, Valmor F. Journal of Molecular Modeling, Vol. 19, Issue 3 https://doi.org/10.1007/s00894-012-1651-5	journal	November 2012
Atomic Force Microscopy at Solid−Liquid Interfaces O'Shea, S. J.; Welland, M. E. Langmuir, Vol. 14, Issue 15 https://doi.org/10.1021/la9801864	journal	July 1998
Phase transitions in nanoconfined fluids: The evidence from simulation and theory Cummings, Peter T.; Docherty, Hugh; Iacovella, Christopher R. AIChE Journal https://doi.org/10.1002/aic.12226	journal	January 2010
Dissipation and oscillatory solvation forces in confined liquids studied by small-amplitude atomic force spectroscopy de Beer, Sissi; van den Ende, Dirk; Mugele, Frieder Nanotechnology, Vol. 21, Issue 32 https://doi.org/10.1088/0957-4484/21/32/325703	journal	July 2010
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Structured and viscous water in subnanometer gaps Li, Tai-De; Gao, Jianping; Szoszkiewicz, Robert Physical Review B, Vol. 75, Issue 11 https://doi.org/10.1103/physrevb.75.115415	journal	March 2007
Dynamic Solidification in Nanoconfined Water Films Khan, Shah H.; Matei, George; Patil, Shivprasad Physical Review Letters, Vol. 105, Issue 10 https://doi.org/10.1103/physrevlett.105.106101	journal	August 2010
Solid or Liquid? Solidification of a Nanoconfined Liquid under Nonequilibrium Conditions Patil, Shivprasad; Matei, George; Oral, Ahmet Langmuir, Vol. 22, Issue 15 https://doi.org/10.1021/la060504w	journal	July 2006
Drainage of a nanoconfined simple fluid: Rate effects on squeeze-out dynamics Bureau, Lionel; Arvengas, Arnaud Physical Review E, Vol. 78, Issue 6 https://doi.org/10.1103/physreve.78.061501	journal	December 2008
Squeeze-Out of Branched Alkanes on Graphite Gosvami, N. N.; Sinha, S. K.; O’Shea, S. J. Physical Review Letters, Vol. 100, Issue 7 https://doi.org/10.1103/physrevlett.100.076101	journal	February 2008
Molecular dynamics of liquid alkanes Ryckaert, Jean-Paul; Bellemans, Andr� Faraday Discussions of the Chemical Society, Vol. 66 https://doi.org/10.1039/dc9786600095	journal	January 1978
Direct measurement of molecular stiffness and damping in confined water layers Jeffery, Steve; Hoffmann, Peter M.; Pethica, John B. Physical Review B, Vol. 70, Issue 5 https://doi.org/10.1103/physrevb.70.054114	journal	August 2004
Quantitative measurement of solvation shells using frequency modulated atomic force microscopy Uchihashi, T.; Higgins, M.; Nakayama, Y. Nanotechnology, Vol. 16, Issue 3 https://doi.org/10.1088/0957-4484/16/3/009	journal	January 2005
Hydration force and dynamic squeeze-out of hydration water under subnanometer confinement Leng, Yongsheng Journal of Physics: Condensed Matter, Vol. 20, Issue 35 https://doi.org/10.1088/0953-8984/20/35/354017	journal	August 2008
Self‐diffusion in n ‐alkane fluid models Padilla, P.; Toxvaerd, S. The Journal of Chemical Physics, Vol. 94, Issue 8 https://doi.org/10.1063/1.460475	journal	April 1991
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Predicting the viscosity of alkanes using nonequilibrium molecular dynamics: Evaluation of intermolecular potential models Allen, William; Rowley, Richard L. The Journal of Chemical Physics, Vol. 106, Issue 24 https://doi.org/10.1063/1.474052	journal	June 1997
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Molecular dynamics calculation of the equation of state of alkanes Toxvaerd, So/ren The Journal of Chemical Physics, Vol. 93, Issue 6 https://doi.org/10.1063/1.458709	journal	September 1990
Motions and Relaxations of Confined Liquids Granick, S. Science, Vol. 253, Issue 5026 https://doi.org/10.1126/science.253.5026.1374	journal	September 1991
Direct measurement of structural forces between two surfaces in a nonpolar liquid Horn, Roger G.; Israelachvili, Jacob N. The Journal of Chemical Physics, Vol. 75, Issue 3 https://doi.org/10.1063/1.442146	journal	August 1981
Dynamic properties of water/alcohol mixtures studied by computer simulation Wensink, Erik J. W.; Hoffmann, Alex C.; van Maaren, Paul J. The Journal of Chemical Physics, Vol. 119, Issue 14 https://doi.org/10.1063/1.1607918	journal	October 2003
On fitting a gold embedded atom method potential using the force matching method Grochola, Gregory; Russo, Salvy P.; Snook, Ian K. The Journal of Chemical Physics, Vol. 123, Issue 20 https://doi.org/10.1063/1.2124667	journal	November 2005
Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps Cui, S. T.; Cummings, P. T.; Cochran, H. D. The Journal of Chemical Physics, Vol. 114, Issue 16 https://doi.org/10.1063/1.1359736	journal	April 2001
Wong et al. Reply: Wong, Janet S.; Bae, Sung Chul; Anthony, Stephen Physical Review Letters, Vol. 96, Issue 9 https://doi.org/10.1103/physrevlett.96.099602	journal	March 2006
On the question of whether lubricants fluidize in stick–slip friction Rosenhek-Goldian, Irit; Kampf, Nir; Yeredor, Arie Proceedings of the National Academy of Sciences, Vol. 112, Issue 23 https://doi.org/10.1073/pnas.1505609112	journal	May 2015
Molecular dynamics of liquid n-butane near its boiling point Ryckaert, J. -P.; Bellemans, A. Chemical Physics Letters, Vol. 30, Issue 1 https://doi.org/10.1016/0009-2614(75)85513-8	journal	January 1975
Force oscillation and phase transition of simple fluids under confinement Lei, Yajie; Leng, Yongsheng Physical Review E, Vol. 82, Issue 4 https://doi.org/10.1103/physreve.82.040501	journal	October 2010
Comment on “Superlubricity: A Paradox about Confined Fluids Resolved” Gourdon, D.; Israelachvili, J. Physical Review Letters, Vol. 96, Issue 9 https://doi.org/10.1103/physrevlett.96.099601	journal	March 2006
Comment on Reassessment of Solidification in Fluids Confined between Mica Sheets Israelachvili, Jacob; Maeda, Nobuo; Akbulut, Mustafa Langmuir, Vol. 22, Issue 5 https://doi.org/10.1021/la051470f	journal	February 2006
Liquid Atomic Force Microscopy: Solvation Forces, Molecular Order, and Squeeze-Out O'Shea, Sean J.; Gosvami, Nitya N.; Lim, Leonard T. W. Japanese Journal of Applied Physics, Vol. 49, Issue 8 https://doi.org/10.1143/jjap.49.08la01	journal	August 2010

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