Publications (by theme)
2D Materials

Our work on 2D materials includes data mining to identify over 1000 layered materals, discovery of bulk layered superlattices, development of fast Lifshitz-based methods for computing the van der Waals interactions between layers, predictions that MoTe2 and some other 2D materials can exhibit structural transformations under tensile strains, temperature changes, and electrostatic gating, and the prediction of substantive piezoelectric effects in many 2D materials including MoS2. Many of these effects have since been observed in the lab - see the Impact page for details. We have also collaborated with many experimental groups in this domain.

Wang, Y., Xiao, J., Zhu, H., Li, Y., Alsaid, Y., Fong, K. Y., Zhou, Y., Wang, S., Shi, W., Wang, Y., Zettl, A., Reed, E. J., Zhang, X., Observation of Electrostatic-Driven Structural Phase Transition in Monolayer MoTe2. Nature, In press (2017).

Cheon, G., Duerloo, K.-A. N., Sendek, A. D., Porter, C., Chen, Y., Reed, E. J., Data Mining for New Two- and One-dimensional Weakly Bonded Solids and Lattice-commensurate Heterostructures. Nano Letters, doi:10.1021/acs.nanolett.6b05229 (2017).

Xie, J., Sendek, A. D., Cubuk, E. D., Zhang, X., Lu, Z., Gong, Y., Wu, T., Shi, F., Liu, W., Reed, E. J., Cui, Y., Atomic Layer Deposition of Stable LiAlF4 Lithium-ion Conductive Interfacial Layer for Stable Cathode Cycling. ACS Nano, doi:10.1021/acsnano.7b02561 (2017).

Akinwande, D., Brennan, C. J., Bunch, J. S., Egberts, P., Felts, J. R., Gao, H., Huang, R., Kim, J.-S., Li, T., Li, Y., Liechti, K. M., Lu, N., Park, H. S., Reed, E. J., Wang, P., Yakobson, B. I., Zhang, T., Zhang, Y.-W., Zhou, Y., Zhu, Y., A Review on Mechanics and Mechanical Properties of 2D Materials - Graphene and Beyond. Extreme Mechanics Letters, doi:10.1016/j.eml.2017.01.008 (2017).

Zhou, Y., Pellouchoud, L. A., Reed, E. J., The Potential for Fast van der Waals Computations for Layered Materials Using a Lifshitz Model. 2D Materials, doi:10.1088/2053-1583/aa528e (2017).

Empante, T. A., Zhou, Y., Klee, V., Nguyen, A. E., Lu, I. H., Valentin, M. D., Naghibi Alvillar, S. A., Preciado, E., Berges, A. J., Merida, C. S., Gomez, M., Bobek, S., Isarraraz, M., Reed, E. J., Bartels, L., Chemical Vapor Deposition Growth of Few-Layer MoTe2 in the 2H, 1T', and 1T Phases: Tunable Properties of MoTe2 Films. ACS Nano, doi:10.1021/acsnano.6b07499 (2016).

McCreary, A., Ghosh, R., Amani, M., Wang, J., Duerloo, K.-A. N., Sharma, A., Jarvis, K., Reed, E. J., Dongare, A. M., Banerjee, S. K., Terrones, M., Namburu, R. R., Dubey M., Effects of Uniaxial and Biaxial Strain on Few-Layered Terrace Structures of MoS2 Grown by Vapor Transport. ACS Nano, doi:10.1021/acsnano.5b04550 (2016).

Li, Y., Duerloo, K.-A. N., Wauson, K., Reed, E. J., Structural Semiconductor-to-Semimetal Phase Transition in Two-Dimensional Materials Induced by Electrostatic Gating. Nature Communications, doi:10.1038/ncomms10671 (2016).

Duerloo, K.-A. N., Ong, M. T., Reed, E. J., Intrinsic Piezoelectricity in Two-Dimensional Materials. Journal of Physical Chemistry Letters, 3, 2871–2876, doi:10.1021/jz3012436 (2012).

Duerloo, K.-A. N., Li, Y., Reed, E. J., Structural Phase Transitions in Two-Dimensional Mo- and W- Dichalcogenide Monolayers. Nature Communications, doi:10.1038/ncomms5214 (2014).

Hsu, A. L., Koch, R. J. Ong, M. T. Fang, W., Hofmann, M., Kim, K. K., Seyller, T., Dresselhaus, M. S., Reed, E. J., Kong, J., Palacios, T., Surface-Induced Hybridization between Graphene and Titanium. ACS Nano, 8, 7704-7713, doi:10.1021/nn502842x (2014).

Duerloo, K.-A. N., Reed, E. J., Flexural Electromechanical Coupling: a Nanoscale Emergent Property of Boron Nitride Bilayers. Nano Letters, 13, 1681-1686, doi:10.1021/nl4001635 (2013).

Ong, M. T., Reed, E. J., Engineered Piezoelectricity in Graphene. ACS Nano, 6, 1387–1394, doi:10.1021/nn204198g (2012).

Ong, M. T., Duerloo, K.-A. N., Reed, E. J., The Effect of Hydrogen and Fluorine Coadsorption on the Piezoelectric Properties of Graphene. Journal of Physical Chemistry C, 117, 3615-3620, doi:10.1021/jp3112759 (2013).



Machine learning for energy applications

Our most recently added research theme is the application of statistical or machine learning data science methods to a variety of materials problems. Work in this area can be loosely divided into cases where lots of data exist, and cases where very little data exists. These two cases present separate technical challenges. We have shown that the large data sets generated by molecular dynamics simulations of complex materials chemistry can be recycled to produce statistical models with predictive capabilities outside of the training data region, e.g. longer timescales and other chemical compositions. Small data problems are frequently presented by the use of experimental measurements, for which only dozens or hundreds may exist, but these can be supplemented by the existence of good physics based descriptors to form predictive models. We have developed a model to predict the Li ion conductivity of solid electrolytes that combines available data and wisdom to perform three times better than random guessing. We have also developed data mining approaches to identify hundreds of potential 2D materials.

Yang, Q., Sing-Long, C. A., Reed, E. J., Learning Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics. Chemical Science, doi:10.1039/C7SC01052D (2017).

Sendek, A. D., Yang, Q., Cubuk, E. D., Duerloo, K.-A. N., Cui, Y., Reed, E. J., Holistic Computational Structure Screening of more than 12,000 Candidates for Solid Lithium-ion Conductor Materials. Energy & Environmental Science, doi:10.1039/C6EE02697D (2016).

Cheon, G., Duerloo, K.-A. N., Sendek, A. D., Porter, C., Chen, Y., Reed, E. J., Data Mining for New Two- and One-dimensional Weakly Bonded Solids and Lattice-commensurate Heterostructures. Nano Letters, doi:10.1021/acs.nanolett.6b05229 (2017).

Yang, Q., Sing-Long, C. A., Reed, E. J., L1 Regularization-Based Model Reduction of Complex Chemistry Molecular Dynamics for Statistical Learning of Kinetic Monte Carlo Models. MRS Advances, doi:10.1557/adv.2016.124 (2016).



Complex chemistry of reactive materials, shock compression, energetic materials chemistry

Our most recent work in this space involves the use of statistical learning appraoches to automate the construction of kinetic Monte Carlo models of complex reactive materials systems with many thousands of reactions and species. Our work in this space began with the development of the Multi-Scale Shock Technique (MSST) in 2003, which we have also modified to incorporate electronic excitations and quantum nuclear effects (QBMSST) in more recent years. MSST and QBMSST are available in the LAMMPS code. These methods enabled the first atomic simulations of the detonation of an energetic material, revealing the atomic origins of sensitivity differences between energetic materials TATB, nitromethane, and hydrazoic acid. We have also discovered that the high pressure stishovite phase of silica forms on surprisingly short nanosecond timescales under shock compression, and we have worked with NASA to study the pyrolization of spacecraft heat shields.

Yang, Q., Sing-Long, C. A., Reed, E. J., Learning Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics. Chemical Science, doi:10.1039/C7SC01052D (2017).

Shen, Y., Reed, E. J., Quantum Nuclear Effects in Stishovite Crystallization in Shock-Compressed Fused Silica. Journal of Physical Chemistry C, doi:10.1021/acs.jpcc.6b05083 (2016).

Yang, Q., Sing-Long, C. A., Reed, E. J., L1 Regularization-Based Model Reduction of Complex Chemistry Molecular Dynamics for Statistical Learning of Kinetic Monte Carlo Models. MRS Advances, doi:10.1557/adv.2016.124 (2016).

Shen, Y., Jester S. B., Qi, T., Reed, E. J., Nanosecond Homogeneous-Nucleation and Crystal Growth in Shock-Compressed SiO2. Nature Materials, doi:10.1038/nmat4447 (2015).

Pellouchoud, L. A., Reed, E. J., Coherent chemistry with THz pulses: Ultrafast field-driven isomerization of LiNC. Physical Review A, doi:10.1103/PhysRevA.91.052706 (2015).

Qi, T., Bauschlicher, C. W., Lawson, J. W., Desai, T. G., Reed, E. J., Lenfant, A., Addendum to "Comparison of ReaxFF, DFTB and DFT for Phenolic Pyrolysis 1. Molecular Dynamics Simulations" and "2. Elementary Reaction Paths". Journal of Physical Chemistry A, 118, 5355-5357, doi:10.1021/jp505594b (2014).

Pellouchoud, L. A., Reed, E. J., Optical Characterization of Chemistry in Shocked Nitromethane with Time-Dependent Density Functional Theory. Journal of Physical Chemistry A, 117, 12288-12298, doi:10.1021/jp406877g (2013).

Bauschlicher, C. W., Qi, T., Reed, E. J., Lenfant, A., Lawson, J. W., Desai, T. G., Comparison of ReaxFF, DFTB and DFT for Phenolic Pyrolysis II : Elementary Reaction Paths. Journal of Physical Chemistry A, 114, 11126-11135, doi:10.1021/jp408113w (2013).

Qi, T., Reed, E. J., Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects. Journal of Physical Chemistry A, 116, 10451–10459, doi:10.1021/jp308068c (2012).

Reed, E. J., Rodriguez, A. W., Manaa, M. R., Fried, L. E., Tarver, C. M., Ultrafast detonation of hydrazoic acid (HN3), Physical Review Letters, 109, 038301, doi:10.1103/PhysRevLett.109.038301 (2012).

Reed, E. J., Electron-Ion Interactions in Shocked Energetic Materials. Journal of Physical Chemistry C, 116, 2205-2211, doi:10.1021/jp206769c (2012).

Goldman, N., Reed, E. J., Fried, L., Kuo, IF. W., Maiti, A. Synthesis of glycine-containing complexes in impacts of comets on early Earth. Nature Chemistry2, 949-954, doi:10.1038/NCHEM.827 (2010).

Reed, E. J., Maiti, A. & Fried, L. E. Anomalous sound propagation and slow kinetics in dynamically compressed amorphous carbon. Physical Review E 81, doi:10.1103/PhysRevE.81.016607 (2010).

Reed, E. J. Atomic transformation pathways from terahertz radiation generated by shock-induced phase transformations. Phys Rev B 81, doi:10.1103/PhysRevB.81.144123 (2010).

Manaa, M. R., Reed, E. J., Fried, L. E. & Goldman, N. Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives. Journal of the American Chemical Society 131, 5483-5487, doi:10.1021/ja808196e (2009).

Goldman, N. et al. Ab initio simulation of the equation of state and kinetics of shocked water. Journal of Chemical Physics 130, doi:10.1063/1.3089426 (2009).

Goldman, N., Reed, E. J. & Fried, L. E. Quantum mechanical corrections to simulated shock Hugoniot temperatures. Journal of Chemical Physics 131, doi:10.1063/1.3262710 (2009).

Armstrong, M. R. et al. Observation of terahertz radiation coherently generated by acoustic waves. Nature Physics 5, 285-288, doi:10.1038/nphys1219 (2009).

Reed, E. J., Manaa, M. R., Fried, L. E., Glaesemann, K. R. & Joannopoulos, J. D. A transient semimetallic layer in detonating nitromethane. Nature Physics 4, 72-76, doi:10.1038/nphys806 (2008).

Reed, E. J., Armstrong, M. R., Kim, K. Y. & Glownia, J. H. Atomic-scale time and space resolution of terahertz frequency acoustic waves. Physical Review Letters 101, doi:10.1103/PhysRevLett.101.014302 (2008).

Mundy, C. J. et al. Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression. Journal of Chemical Physics 128, doi:10.1063/1.2913201 (2008).

Armstrong, M. R., Crowhurst, J. C., Reed, E. J. & Zaug, J. M. Ultrafast high strain rate acoustic wave measurements at high static pressure in a diamond anvil cell. Applied Physics Letters 92, doi:10.1063/1.2898222 (2008).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Maxwell equation simulations of coherent optical photon emission from shock waves in crystals. Physical Review E 75, doi:10.1103/PhysRevE.75.056611 (2007).

Reed, E. J., Soljacic, M., Gee, R. & Joannopoulos, J. D. Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals. Phys Rev B 75, doi:10.1103/PhysRevB.75.174302 (2007).

Reed, E. J. et al. Terahertz radiation from shocked materials. Materials Today 10, 44-50 (2007).

Reed, E. J., Soljacic, M., Gee, R. & Joannopoulos, J. D. Coherent optical photons from shock waves in crystals. Physical Review Letters 96, doi:10.1103/PhysRevLett.96.013904 (2006).

Reed, E. J., Soljaci, M. & Joannopoulos, J. D. Comment on "Explanation of the inverse doppler effect observed in nonlinear transmission lines". Physical Review Letters 96, doi:10.1103/PhysRevLett.96.069402 (2006).

Reed, E. J., Fried, L. E., Henshaw, W. D. & Tarver, C. M. Analysis of simulation technique for steady shock waves in materials with analytical equations of state. Physical Review E 74, doi:10.1103/PhysRevE.74.056706 (2006).

Reed, E. J., Soljacic, M., Ibanescu, M. & Joannopoulos, J. D. Reversed and anomalous doppler effects in photonic crystals and other time-dependent periodic media. Journal of Computer-Aided Materials Design 12, 1-15, doi:10.1007/s10820-005-8022-9 (2005).

Reed, E. J., Soljacic, M., Ibanescu, M. & Joannopoulos, J. D. Comment on "Observation of the inverse Doppler effect". Science 305 (2004).

Manaa, M. R., Reed, E. J., Fried, L. E., Galli, G. & Gygi, F. Early chemistry in hot and dense nitromethane: Molecular dynamics simulations. Journal of Chemical Physics 120, 10146-10153, doi:10.1063/1.1724820 (2004).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Color of shock waves in photonic crystals. Physical Review Letters 90, doi:10.1103/PhysRevLett.90.203904 (2003).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Reversed Doppler effect in photonic crystals. Physical Review Letters 91, doi:10.1103/PhysRevLett.91.133901 (2003).

Reed, E. J., Fried, L. E. & Joannopoulos, J. D. A method for tractable dynamical studies of single and double shock compression. Physical Review Letters 90, doi:10.1103/PhysRevLett.90.235503 (2003).

Manaa, M. R., Fried, L. E. & Reed, E. J. Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions. Journal of Computer-Aided Materials Design10, 75-97 (2003).

Reed, E. J., Joannopoulos, J. D. & Fried, L. E. Electronic excitations in shocked nitromethane. Phys Rev B 62, 16500-16509 (2000).



Photonics and Ultrafast Science

We predicted that light reflecting from a moving shock front in a photonic crystal can exhibit a number of anomalous effects, including reversed Doppler shifts, and large adiabatic frequency shifts. We also predicted that the highest frequency acoustic waves with nearly atomic scale wavelengths can be detected by the observation of THz radiation emitted when the wave propagates past a piezoelectric interface. All of these effects have since been observed in the laboratory - see Impact page for additional detail.

Zhou, Y., Pellouchoud, L. A., Reed, E. J., The Potential for Fast van der Waals Computations for Layered Materials Using a Lifshitz Model. 2D Materials, doi:10.1088/2053-1583/aa528e (2017).

Mannebach, E. M., Duerloo, K.-A. N., Pellouchoud, L. A., Sher, M., Nah, S., Kuo, Y., Yu, Y., Marshall, A. F., Cao, L., Reed, E. J., Lindenberg, A. M., Ultrafast Electronic and Structural Response of Monolayer MoS2 under Intense Photoexcitation Conditions. ACS Nano, doi:10.1021/nn5044542 (2014).

Pellouchoud, L. A., Reed, E. J., Coherent chemistry with THz pulses: Ultrafast field-driven isomerization of LiNC. Physical Review A, doi:10.1103/PhysRevA.91.052706 (2015).

Pellouchoud, L. A., Reed, E. J., Optical Characterization of Chemistry in Shocked Nitromethane with Time-Dependent Density Functional Theory. Journal of Physical Chemistry A, 117, 12288-12298, doi:10.1021/jp406877g (2013).

Reed, E. J., Backwards Doppler Shifts. Nature Photonics5, 199, doi:10.1038/nphoton.2011.40 (2011).

Armstrong, M. R. et al. Observation of terahertz radiation coherently generated by acoustic waves. Nature Physics 5, 285-288, doi:10.1038/nphys1219 (2009).

Reed, E. J., Armstrong, M. R., Kim, K. Y. & Glownia, J. H. Atomic-scale time and space resolution of terahertz frequency acoustic waves. Physical Review Letters 101, doi:10.1103/PhysRevLett.101.014302 (2008).

Armstrong, M. R., Crowhurst, J. C., Reed, E. J. & Zaug, J. M. Ultrafast high strain rate acoustic wave measurements at high static pressure in a diamond anvil cell. Applied Physics Letters 92, doi:10.1063/1.2898222 (2008).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Maxwell equation simulations of coherent optical photon emission from shock waves in crystals. Physical Review E 75, doi:10.1103/PhysRevE.75.056611 (2007).

Reed, E. J., Soljacic, M., Gee, R. & Joannopoulos, J. D. Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals. Phys Rev B 75, doi:10.1103/PhysRevB.75.174302 (2007).

Reed, E. J. et al. Terahertz radiation from shocked materials. Materials Today 10, 44-50 (2007).

Reed, E. J., Soljacic, M., Gee, R. & Joannopoulos, J. D. Coherent optical photons from shock waves in crystals. Physical Review Letters 96, doi:10.1103/PhysRevLett.96.013904 (2006).

Reed, E. J., Soljaci, M. & Joannopoulos, J. D. Comment on "Explanation of the inverse doppler effect observed in nonlinear transmission lines". Physical Review Letters 96, doi:10.1103/PhysRevLett.96.069402 (2006).

Reed, E. J., Soljacic, M., Ibanescu, M. & Joannopoulos, J. D. Reversed and anomalous doppler effects in photonic crystals and other time-dependent periodic media. Journal of Computer-Aided Materials Design 12, 1-15, doi:10.1007/s10820-005-8022-9 (2005).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Color of shock waves in photonic crystals. Physical Review Letters 90, doi:10.1103/PhysRevLett.90.203904 (2003).

Reed, E. J., Soljacic, M. & Joannopoulos, J. D. Reversed Doppler effect in photonic crystals. Physical Review Letters 91, doi:10.1103/PhysRevLett.91.133901 (2003).

Luo, C. Y., Ibanescu, M., Reed, E. J., Johnson, S. G. & Joannopoulos, J. D. Doppler radiation emitted by an oscillating dipole moving inside a photonic band-gap crystal. Physical Review Letters 96, doi:10.1103/PhysRevLett.96.043903 (2006).

Hamam, R. E. et al. Purcell effect in nonlinear photonic structures: A coupled mode theory analysis. Optics Express 16, 12523-12537 (2008).

Ibanescu, M., Reed, E. J. & Joannopoulos, J. D. Enhanced photonic band-gap confinement via van hove saddle point singularities. Physical Review Letters 96, doi:10.1103/PhysRevLett.96.033904 (2006).