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Selected Publications

For full publication list see Google Scholar
  • “Binary Mixtures of Aromatic Compounds (n‑Propylbenzene, 1,3,5-Trimethylbenzene, and 1,2,4-Trimethylbenzene) with 2,2,4,6,6- Pentamethylheptane: Densities, Viscosities, Speeds of Sound, Bulk Moduli, Surface Tensions, and Flash Points at 0.1 MPa”,
    D. J. Luning Prak, B. H. Morrow, J. Cowart, and J. A. Harrison, 
    J. Chem. Eng. Data, 65 (2020) 2625-2641.
    https://doi.org/10.1021/acs.jced.0c00020

  • “Systematic examination of the links between composition and physical properties in surrogate fuel mixtures using molecular dynamics”,
    Sabina Maskey, Brian H. Morrow, Micah Z. Gustafson, Dianne J. Luning Prak, Paul T. Mikulski, and Judith A. Harrison, 
    Fuel, 261 (2020) 116247.
    https://doi.org/10.1016/j.fuel.2019.116247

  • “Covalent Bonding and Atomic-Level Plasticity Increase Adhesion in Silicon-Diamond Nanocontacts”,
    Zachary B. Milne, J. David Schall, Tevis D.B. Jacobs, Judith A. Harrison, Robert W. Carpick, 
    ACS Applied Materials & Interfaces, 11 (2019) 40734-40748.
    https://pubs.acs.org/doi/pdf/10.1021/acsami.9b08695

  • “Thermophysical Properties of Binary Mixtures of n-Dodecane with n-Alkylcyclohexanes: Experimental Measurements and Molecular Dynamics Simulations”,
    D. J. Luning Prak, B. H. Morrow, J. Cowart, P. C. Trulove, and J. A. Harrison, 
    J. Chem. Eng. Data, 64 (2019) 1550-1560. (graphic of our work featured on the journal’s cover)
    https://pubs.acs.org/doi/pdf/10.1021/acs.jced.8b01135

  • “Vapor-liquid equilibrium simulations of hydrocarbons using molecular dynamics with long-range Lennard-Jones interactions”,
    B. H. Morrow and J. A. Harrison, 
    Energy & Fuels, 33 (2019) 848-858.
    https://pubs.acs.org/doi/10.1021/acs.energyfuels.8b03700

  • "Density, Viscosity, and Speed of Sound of Binary . Mixtures of an n-Alkylcyclohexane (n-propyl-, n-pentyl-, n-hexyl-, n-heptyl, n-octyl-, n-nonyl-, n-decyl- and n-dodecyl-) with n-Hexadecane",
    D. J. Luning Prak, B. H. Morrow, S. Maskey, J. A. Harrison, J. Cowart, P. C. Trulove, 
    J. Chem. Eng. Data, 63 (2018) 4632-4648.
    https://pubs.acs.org/doi/abs/10.1021/acs.jced.8b00692

  • “Review of force fields and intermolecular potentials used in atomistic computational materials research”,
    J. A. Harrison, J. D. Schall, S. Maskey, P. T. Mikulski, M. T. Knippenberg, and B. H. Morrow, 
    Applied Physics Reviews, (Feature Article), 5 (2018) 031104.
    https://doi.org/10.1063/1.5020808

  • “Impact of Molecular Structure on Properties of n Hexadecane and Alkylbenzene Binary Mixtures”,
    B. H. Morrow, S. Maskey, M. Z. Gustafson, D. J. Luning Prak, and J. A. Harrison, 
    The Journal of Physical Chemistry B, 122 (2018) 6595-6603.
    https://pubs.acs.org/doi/10.1021/acs.jpcb.8b03752

  • “Influence of chemical bonding on the variability of diamond-like carbon nanoscale adhesion”
    R. A. Bernal, P. Chen, J. D. Schall, J. A. Harrison, Y.-R. Jeng, R. W. Carpick,
    Carbon, 128 (2018) 267-276.
    https://doi.org/10.1016/j.carbon.2017.11.040

  • “Correcting for tip geometry effects in molecular simulations of single-asperity contact”
    Y. Jiang, J. A. Harrison, J. D. Schall, K. E. Ryan, R. W. Carpick, and K. T. Turner, 
    Tribol. Lett., 65:78 (2017) DOI 10.1007/s11249-017-0857-1.
    https://doi.org/10.1007/

  • "Elucidating the Properties of Surrogate Fuel Mixtures using Molecular Dynamics"
    B. L. Mooney, B. H. Morrow, K. Van Nostrand, D. Luning Prak, P. Trulove, R. E. Morris, J. D. Schall, J. A. Harrison, and M. T. Knippenberg, 
    Energy and Fuels, 30 (2016) 784-795.

  • "Recent Developments and Simulations utilizing Bond-Order Potentials",
    J. A. Harrison, M. Fallet, K. E. Ryan, B. L. Mooney, M. T. Knippenberg, and J. D. Schall, 
    Modelling Simul. Mater. Sci. Eng., 23 (2015) 074003.

  • “Experimental and Molecular Dynamics Study of Atomic-Scale Wear of Amorphous Hydrogenated Carbon in Amplitude Modulation AFM”,
    V. Vahdat, K. E. Ryan, P. L. Keating, Y. Jiang, S. P. Adiga, J. D. Schall, K. T. Turner, J. A. Harrison, R.W. Carpick, 
    ACS Nano, 8 (2014) 7027-7040.

  • “The Effect of Atomic-Scale Roughness on the Adhesion of Nanoscale Asperities: A Combined Simulation and Experimental Investigation”,
    T. D. B. Jacobs, K. E. Ryan, P. L. Keating, D. S. Grierson, J. A. Lefever, K. T. Turner, J. A. Harrison, and R.W. Carpick, 
    Tribol. Lett., 50 (2013) 81-93.

  • “Simulated adhesion between realistic hydrocarbon materials: Effects of composition, roughness, and contact point”,
    K. E. Ryan, P. L. Keating, T. D. B. Jacobs,  D. S. Grierson, K. T. Turner, R. W. Carpick, and J. A. Harrison, 
    Langmuir, 30 (2014) 2028-2037.

  • “Extension of REBO-type potentials to three-atom systems: Application to Si-C-H containing systems”,
    J. D. Schall and  J. A. Harrison, 
    J. Phys. Chem. C, 117 (2013) 1323-1334. 

  • “Bond-Order Potentials with Split-Charge Equilibration: Application to C-, H-, and O-Containing Systems”,
    M. T. Knippenberg, P. T. Mikulski, K. E. Ryan, S. J. Stuart, G. Gao, and J. A. Harrison, 
    J. Chem. Phys., 136 (2012) 164701.

  • “The Effects of Interface Structure and Polymerization on the Friction of Model Self-Assembled Monolayers”,
    P. T. Mikulski, K. Van Workum, G. M. Chateauneuf, G. Gao, J. D. Schall, and J. A. Harrison, 
    Tribol. Lett., 42 (2011) 37-49.

  • “Atomistic Factors Governing Adhesion between Diamond, Amorphous Carbon, and Model Diamond Nanocomposite Surfaces”,
    P. L. Piotrowski, R. J. Cannara, G. Gao, J. J. Urban, R. W. Carpick, and J. A. Harrison, 
    J. Adhesion Sci. & Technol., 24 (2010) 2471.

  • Effects of Tip Geometry on Interfacial Contact Forces”, 
    M. T. Knippenberg, P. T. Mikulski, and J. A. Harrison, 
    Modelling & Simulation in Materials Science & Engineering. 18 (2010) 034002. 
    PDF Version 

  • “The Effects of Adhesion and Transfer Film Formation on the Tribology of Self-Mated DLC Contacts”,
    J. David Schall, Guangtu Gao, and Judith A. Harrison, 
    Barbara Garrison Festschrift issue of J. Phys. Chem. C , . 114 (2010) 5321.
    PDF Version 

  • “Merging bond-order potentials with charge equilibration,”
    P. T. Mikulski, M. T. Knippenberg, and J. A. Harrison, 
    J. Chem. Phys. 131 (2009) 241105.
    PDF Version 

  • “Nanoindentation of Model Diamond Nanocomposites: Hierarchical Molecular Dynamics and Finite-Element Simulations”,
    J. D. Pearson, G. Gao, M. Zikry, J. A. Harrison, 
    Comp. Mat. Sci. 47 (2009) 1.

  • “Atomic Contributions to Friction and Load for Tip-SAMs Interactions”,
    M. T. Knippenberg, P. T. Mikulski, B. I Dunlap, and J. A. Harrison, 
    Phys. Rev. B 78 (2008) 235409.
    PDF Version 

  • “Elucidating Atomic-Scale Friction using MD and Specialized Analysis Techniques”,
    J. A. Harrison, J. D. Schall, M. T. Knippenberg, G. Gao, and P. T. Mikulski, 
    Special issue of J. Phys.: Condens. Matt. 20 (2008) 354009. 
    PDF Version 

  • “Temperature Dependence of Single-Asperity Diamond-Diamond Friction Elucidated Using AFM and MD Simulations”,
    M. Brukman, G. Gao, R. Nemanich, and J. A. Harrison, 
    J. Phys. Chem. C, 112 (2008) 9358-9369.
    Link   

  • “Friction between Solids”,
    J. A. Harrison, G. Gao, J. D. Schall, M. T. Knippenberg, and P. T. Mikulski, 
    Philosophical Transactions, Series A, 366 (2008) 1469-1495.
    PDF Version

  • "Elastic constants of silicon materials calculated from a new parameterization of the second-generation REBO potential",
    J. D. Schall, G. Gao, and J. A. Harrison 
    Phys. Rev. B, 77 (2008) 115209.
    PDF Version 

  • “Molecular Dynamics Simulations of Tribology”,
    J. David Schall, P. T. Mikulski, G. M. Chateauneuf, G. Gao, and J. A. Harrison, 
    in Superlubricity, eds., A. Erdemir & J.-M. Martin (Elsevier, Amsterdam, The Netherlands, 2007) pp. 79-102.  

  • “Atomic-Scale Friction on Diamond: A Comparison of Different Sliding Directions and Surface Orientations Using MD and AFM”,
    G. Gao, R. Cannara, R. W. Carpick, and J. A. Harrison, 
    Langmuir, 23 (2007) 5394-5405.
    Link 

  • "Expressions for Stress & Elasticity Tensors for Angle-Dependent Potentials",
    K. Van Workum, G. Gao, J. D. Schall & J. A. Harrison, 
    J. Chem. Phys., 125 (2006) 144506.
    PDF Version

  • “Elastic Constants of Diamond from Molecular Dynamics Simulations”,
    G. Gao, K. Van Workum, J. D. Schall, and J. A. Harrison, 
    J. Phys.: Condens. Matter, 18, (2006) S1737-S1750.
    PDF Version

  • "Odd and Even Model Self-Assembled Monolayers: Links between Friction and Structure",
    P. T. Mikulski, L. A. Herman & J. A. Harrison, 
    Langmuir , 21 (2005) 12197.
    PDF Version

  • "Contact Forces at the Sliding Interface: Mixed versus Pure Model Alkane Monolayers",
    P. T. Mikulski, G. Gao, G. M. Chateauneuf, & J. A. Harrison, 
    J. Chem. Phys. , 122 (2005) 024701.
    PDF Version

  • "Compression- and Shear-Induced Polymerization in Model Diacetylene-containing Monolayers”,
    G. M. Chateauneuf, P. T. Mikulski, G. Gao, & J. A. Harrison, 
    J. Phys. Chem. B , 108 (2004) 16626-16635.
    PDF Version

  • "The Effects of Film Structure and Surface Hydrogen on the Properties of Amorphous Carbon Films",
    G. T. Gao, P. T. Mikulski, G. M. Chateauneuf, & J. A. Harrison, 
    J. Phys. Chem. B , 107 (2003) 11082.
    PDF Version

  • "Molecular-Scale Tribology of Amorphous Carbon Coatings: Effects of Film Thickness, Adhesion, and Long-Range Interactions",
    G. T. Gao, P. T. Mikulski, & J. A. Harrison, 
    J. Am. Chem. Soc. , 124 (2002) 7202.
    PDF Version

  • "Compression of Carbon Nanotubes Filled with C60, CH4, or Ne: Predictions from Molecular Dynamics Simulations",
    B. Ni, S. B. Sinnott, P. T. Mikulski, & J. A. Harrison, 
    Phys. Rev. Lett., 88 (2002) 205505-1.
    PDF Version

  • "Packing-Density Effects on the Friction of n-Alkane Monolayers",
    P. T. Mikulski & J. A. Harrison, 
    J. Am. Chem. Soc., 123 (2001) 6873.
    PDF Version

  • "Periodicities in the Properties Associated with the Friction of Model Self-Assembled Monolayers",
    P. T. Mikulski & J. A. Harrison, 
    Tribol. Lett., 10 (2001) 29.
    PDF Version

  • "Role of Defects in Compression and Friction of Anchored Hydrocarbon Chains on Diamond",
    A. B. Tutein, S. J. Stuart, & J. A. Harrison, 
    Langmuir, 16 (2000) 291.
    PDF Version

  • "A Reactive Potential for Hydrocarbons with Intermolecular Interactions",
    S. J. Stuart, A. B. Tutein, & J. A. Harrison, 
    J. Chem. Phys., 112 (2000) 6472.
    PDF Version

  • "Indentation Analysis of Linear-Chain Hydrocarbon Monolayers Anchored to Diamond",
    A. B. Tutein, S. J. Stuart, & J. A. Harrison, 
    J. Phys. Chem. B., 103 (1999) 11357.
    PDF Version

  • Atomic-Scale Simulations of Tribological and Related Phenomena,
    Handbook of Micro/NanoTribology
    , ed. B. Bhushan, CRC Press (1999),
    by J. A. Harrison, S.J. Stuart, & D. W. Brenner, pp. 525-594.

  • "Friction in the Presence of Molecular Lubricants and Solid/Hard Coatings",
    J. A. Harrison & S. S. Perry, 
    MRS Bulletin, 23 (1998) 27.
    ( Fundamentals of Friction issue, see cover for picture of our simulations  BMP Format )

  • "Properties of Capped Nanotubes When Used as SPM Tips",
    J. A. Harrison, S. J. Stuart, D. H. Robertson, & C.T. White, 
    J. Phys. Chem. B., 101 (1997) 9682.
    PDF Version

  • "Simulated Tribochemistry: An Atomic-Scale View of the Wear of Diamond",
    J. A. Harrison & D. W. Brenner, 
    J. Am. Chem. Soc., 116 (1994) 10399. 
    PDF Version

References that discuss the animated molecular dynamics simulation

  • "Friction at the Atomic Scale" 
    Scientific American, October 1996,
    by Jacqueline Krim, pp. 48-56.
  • The Tribology of Hydrocarbon Surfaces Investigated using Molecular Dynamics
    Tribology Issues and Opportunities in MEMS, ed. B. Bhushan, Kluwer Academic Press (1998),
    by J. A. Harrison, S. J. Stuart, and M. D. Perry, pp. 285-300.

 

 

Disclaimer:

"Material contained herein is made available for the purpose of peer review and discussion and does not necessarily reflect the views of the Department of the Navy or the Department of Defense."

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