Nanoscale Transport Phenomena Laboratory

Accepted/In-Press

A. J. H. McGaughey and J. M. Larkin, "Predicting phonon properties from equilibrium molecular dynamics simulations." To appear in Annual Reviews of Heat Transfer, Volume 17.

J. M. Larkin, J. E. Turney, A. D. Massicotte, C. H. Amon, and A. J. H. McGaughey, "Comparison and evaluation of spectral energy methods for predicting phonon properties." To appear in Journal of Computational and Theoretical Nanoscience.

Y. Wang, B. Qiu, A. J. H. McGaughey, X. Ruan, and X. Xu, "Mode-wise thermal conductivity of bismuth telluride." To appear in Journal of Heat Transfer.

D. Guo, J. Gao, A. J. H. McGaughey, G. F. Fedder, M. Moran, and S. C. Yao, “Design and evaluation of a MEMS-based Stirling microcooler.” To appear in Journal of Heat Transfer.

Journal Publications

2013

A. Jain, Y.-J. Yu, and A. J. H. McGaughey, "Phonon transport in periodic silicon nanoporous films with feature sizes greater than 100 nm." Physical Review B 87 (2013) 195301.

W.-L. Ong, S. M. Rupich, D. V. Talapin, A. J. H. McGaughey, and J. A. Malen, "Surface chemistry mediates thermal transport in three-dimensional nanocrystal arrays." Nature Materials 12 (2013) 410-415. Supplemental Information. News and Views: M. D. Losego and D. G. Cahill, "Thermal Transport: Breaking through barriers." Nature Materials 12 (2013) 382-384.

K. T. Regner, D. P. Sellan, Z. Su, C. H. Amon, A. J. H. McGaughey, and J. A. Malen, "Broadband phonon mean free path contributions to thermal conductivity measured using frequency domain thermoreflectance." Nature Communications 4 (2013) 1640. Supplemental Information.

2012

W. A. Saidi, M. Lee, L. Li, G. Zhou, and A. J. H. McGaughey, “Ab initio atomistic thermodynamics study of the early stages of Cu(100) oxidation.” Physical Review B 86 (2012) 245429.

S. N. Schiffres, K. H. Kim, L. Hu, A. J. H. McGaughey, M. F. Islam, and J. A. Malen, "Gas diffusion, energy transport, and thermal accommodation in single-walled carbon nanotube aerogels." Advanced Functional Materials 22 (2012) 5251-5258. Supplemental Information.

A. J. H. McGaughey and A. Jain, "Nanostructure thermal conductivity prediction by Monte Carlo sampling of phonon free paths." Applied Physics Letters 100 (2012) 061911.

D. P. Sellan, E. S. Landry, K. Sasihithlu, A. Narayanaswamy, A. J. H. McGaughey, and C. H. Amon, "Phonon transport across a vacuum gap." Physical Review B 85 (2012) 024118.

2011

A. Chernatynskiy, J. E. Turney, A. J. H. McGaughey, C. H. Amon, and S. R. Phillpot, "Phonon-mediated thermal conductivity in ionic solids by lattice-dynamics based methods." Journal of the American Ceramic Society 94 (2011) 3523-3531.

A. J. H. McGaughey, E. S. Landry, D. P. Sellan, and C. H. Amon, "Size-dependent model for thin film and nanowire thermal conductivity." Applied Physics Letters 99 (2011) 131904.

B. Devine, T.-Z. Shan, Y.-T. Cheng, A. J. H. McGaughey, M. Lee, S. R. Phillpot, and S. B. Sinnott, "Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials." Physical Review B 84 (2011) 125308.

M. Lee and A. J. H. McGaughey, "Energetics and kinetics of the c(2 × 2) to (2sqrt2 × sqrt2)R45˚ transition during the early stages of Cu(100) oxidation." Physical Review B 83 (2011) 165447.

2010

D. P. Sellan, J. E. Turney, A. J. H. McGaughey, and C. H. Amon, "Cross-plane phonon transport in thin films." Journal of Applied Physics 108 (2010) 113524.

D. P. Sellan, E. S. Landry, J. E. Turney, A. J. H. McGaughey, and C. H. Amon, "Size effects in molecular dynamics thermal conductivity prediction." Physical Review B 81 (2010) 214305.

M. Lee and A. J. H. McGaughey, "Role of sub-surface oxygen in Cu(100) oxidation." Surface Science 604 (2010) 1425-1431.

J. A. Thomas, J. E. Turney, R. M. Iutzi, C. H. Amon, and A. J. H. McGaughey, "Predicting phonon dispersion relations and lifetimes from the spectral energy density." Physical Review B 81 (2010) 081411(R).

J. E. Turney, A. J. H. McGaughey, and C. H. Amon, "In-plane phonon transport in thin films." Journal of Applied Physics 107 (2010) 024317.

E. S. Landry and A. J. H. McGaughey, "Effect of film thickness on the thermal resistance of confined semiconductor thin films." Journal of Applied Physics 107 (2010) 013521.

J. A. Thomas, R. M. Iutzi, and A. J. H. McGaughey, "Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes." Physical Review B 81 (2010) 045413.

J. A. Thomas, A. J. H. McGaughey, and O. Kuter-Arneback, "Pressure-driven water flow through carbon nanotubes: Insights from molecular dynamics simulations." International Journal of Thermal Sciences 49 (2010) 481-489.

2009

M. Lee and A. J. H. McGaughey, "Energetics of oxygen embedment into unreconstructed and reconstructed Cu(100) surfaces: Density functional theory calculations." Surface Science 603 (2009) 3404-3409.

E. S. Landry and A. J. H. McGaughey, "Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations." Physical Review B 80 (2009) 165304.

J. E. Turney, A. J. H. McGaughey, and C. H. Amon, "Assessing the applicability of quantum corrections to classical thermal conductivity predictions." Physical Review B 79 (2009) 224305.

J. A. Thomas and A. J. H. McGaughey, "Water flow in carbon nanotubes: Transition to subcontinuum flow." Physical Review Letters 102 (2009) 184502.

E. S. Landry and A. J. H. McGaughey, "Effect of interfacial species mixing on phonon transport in semiconductor superlattices." Physical Review B 79 (2009) 075316.

J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, "Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations." Physical Review B 79 (2009) 064301.

S. Shenogin, A. Bodapati, P. Keblinski, and A. J. H. McGaughey, "Predicting the thermal conductivity of inorganic and polymeric glasses: The role of anharmonicity." Journal of Applied Physics 105 (2009) 034906.

S. E. Jee, A J. H. McGaughey, and D. S. Sholl, "Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes." Molecular Simulation 35 (2009) 70-78.

2008

J. A. Thomas and A. J. H. McGaughey, "Reassessing fast water transport through carbon nanotubes." Nanoletters 8 (2008) 2788-2793.

E. S. Landry, M. I. Hussein, and A J. H. McGaughey, "Complex superlattice unit cell designs for reduced thermal conductivity." Physical Review B 77 (2008) 184302. Paper selected to appear in Virtual Journal of Nanoscale Science & Technology, May 19, 2008 issue.

J. A. Thomas and A. J. H. McGaughey, "Density, distribution, and orientation of water molecules inside and outside carbon nanotubes," Journal of Chemical Physics 128 (2008) 084715.

2007

E. S. Landry, S. Mikkilineni, M. Paharia, and A. J. H. McGaughey, "Droplet Evaporation: A Molecular Dynamics Investigation." Journal of Applied Physics 102 (2007) 124301. Paper selected to appear in Virtual Journal of Nanoscale Science & Technology, January 7, 2008 issue.

J. A. Thomas and A. J. H. McGaughey, "Effect of surface wettability on liquid density, structure, and diffusion near a solid surface," Journal of Chemical Physics 126 (2007) 034707. Paper selected to appear in Virtual Journal of Nanoscale Science & Technology, February 5, 2007 issue.

B. L. Huang, A. J. H. McGaughey, and M. Kaviany, "Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations,"
International Journal of Heat and Mass Transfer 50 (2007) 393-404.

B. L. Huang, Z. Ni, A. Millward, A. J. H. McGaughey, C. Uher, M. Kaviany, and O. Yaghi "Thermal conductivity of metal-organic framework 5 (MOF-5): Part II. Measurement," International Journal of Heat and Mass Transfer 50 (2007) 405-411.

2004-2006

A. J. H. McGaughey, M. I. Hussein, E. S. Landry, M. Kaviany, and G. M. Hulbert, "Phonon Band Structure and Thermal Transport Correlation in a Layered Diatomic Crystal," Physical Review B 74 (2006) 104304.

A. J. H. McGaughey and M. Kaviany, "Observation and description of phonon interactions in molecular dynamics simulations," Physical Review B 71, 184305-1-11 (2005).

J. D. Chung, A. J. H. McGaughey, and M. Kaviany, "Role of phonon dispersion in lattice thermal conductivity analysis," Journal of Heat Transfer 126, 376-380 (2004).

A. J. H. McGaughey and M. Kaviany, "Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation," Physical Review B 69, 094303-1-12 (2004).

A. J. H. McGaughey and M. Kaviany, "Thermal conductivity decomposition and analysis using molecular dynamics simulations. Part I. Lennard-Jones argon," International Journal of Heat and Mass Transfer 47, 1783-1798 (2004).

A. J. H. McGaughey and M. Kaviany, "Thermal conductivity decomposition and analysis using molecular dynamics simulations. Part II. Complex silica crystals," International Journal of Heat and Mass Transfer 47, 1799-1816 (2004).

2002-2003

A. J. H. McGaughey and C. A. Ward, ``Stability of a droplet in a finite system: Consideration of the solid-vapor interface," Journal of Applied Physics 93, 3619-3626 (2003).

A. J. H. McGaughey and C. A. Ward, "Temperature discontinuity at the surface of an evaporating droplet," Journal of Applied Physics 91, 6406-6415 (2002).

Selected Conference Papers

A. J. H. McGaughey, D. P. Sellan, E. S. Landry, and C. H. Amon, "Size-dependent model for thin film thermal conductivity," ASME paper AJTEC2011-44184, presented at 2011 ASME/JSME 9th Thermal Engineering Joint Conference, March 2011, Honolulu, HI.

H. Chen and A. J. H. McGaughey, "Thermal conductivity of carbon nanotubes with defects," ASME paper AJTEC2011-44173, presented at 2011 ASME/JSME 9th Thermal Engineering Joint Conference, March 2011, Honolulu, HI.

A. J. H. McGaughey and J. J. Michalek, "Wiki-based learning in the mechanical engineering classroom," ASEE paper AC 2008-1627, presented at 2008 ASEE Annual Conference, June 2008, Pittsburgh, PA. Presentation slides.

A. J. H. McGaughey and J. Li, "Molecular dynamics prediction of the thermal resistance of solid-solid interfaces in superlattices," ASME paper IMECE2006-13590, presented at 2006 ASME IMECE, November 2006, Chicago, IL.

Book Chapters

A. J. H. McGaughey and M. Kaviany, "Phonon transport in molecular dynamics simulations: Formulation and thermal conductivity prediction." Advances in Heat Transfer, Volume 39, 169-255 (Academic Press, 2006).

Articles and Reports

S. R. Phillpot and A. J. H. McGaughey, "Introduction to thermal transport," Materials Today, June 2005, 18-20.

A. J. H. McGaughey, "Modeling thermoelectric materials and devices." American Ceramic Society Bulletin 91, Volume 3, 34-38 (2012).

B. A. Cola, H. Daiguji, C. Dames, N. Fang, K. Fushinobu, S. Inoue, G. Kikugawa, M. Kohno, S. Kumar, D. Y. Li, J. R. Lukes, J. A. Malen, A. J. H. McGaughey, O. Nakabeppu, K. Pipe, P. Reddy, S. Shen, L. Shi, M. Shibahara, Y. Taguchi, K. Takahashi, T. Yamamoto, and T. Zolotoukhina, “Report on the Seventh U.S.–Japan Joint Seminar on Nanoscale Transport Phenomena—Science and Engineering,” Nanoscale and Microscale Thermophysical Engineering 17 (2013) 25-49.

Theses

M. Lee, "Atomic-level modeling of the early stages of Cu(100) oxidation." Ph.D. Thesis, Carnegie Mellon University, 2010.

J. A. Thomas, "Water flow and thermal transport through carbon nanotubes." Ph.D. Thesis, Carnegie Mellon University, 2010.

J. E. Turney, "Predicting phonon properties and thermal conductivity using anharmonic lattice dynamics calculations." Ph.D. Thesis, Carnegie Mellon University, 2009.

E. S. Landry, "Thermal transport by phonons across semiconductor interfaces, thin films, and superlattices." Ph.D. Thesis, Carnegie Mellon University, 2009.

A. J. H. McGaughey, "Phonon transport in molecular dynamics simulations: formulation and thermal conductivity prediction." Ph.D. thesis, University of Michigan, 2004.

A. J. H. McGaughey, "The evaporation and stability of a droplet in a finite system." M.A.Sc. thesis, University of Toronto, 2000.

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