Computational Scientist
Computational Scientist

Research Interest

  • Condensed matter physics
  • Density functional theory
  • Electronic structure
  • Molecular dynamics
  • Radiation effects on materials
  • Theoretical and computational chemistry.

Education

  • PhD in Physics, University of Washington
  • MS in Mathematics, Portland State University
  • BS in Physics and Mathematics, Pacific University.

Publications

2021

  • Lu Z., M.P. Prange, and P.V. Sushko. 2021. "Tuning Electronic Properties of 2D Materials Using Metal Adsorbates: Cu at WTe2 Edges."The Journal of Physical Chemistry Letters 12, no. 28:6596-6603. PNNL-SA-156577. doi:10.1021/acs.jpclett.1c01617
  • Lu Z., N.P. Smith, M.P. Prange, R.A. Bunker, J.L. Orrell, and A.M. Chaka. 2021. "Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions."Physical Review Materials 5, no. 8:086002. PNNL-SA-163751. doi:10.1103/PhysRevMaterials.5.086002
  • Mergelsberg S.T., M. Dembowski, M.E. Bowden, T.R. Graham, M.P. Prange, H. Wang, and X. Zhang, et al. 2021. "Cluster defects in gibbsite nanoplates grown at acidic to neutral pH."Nanoscale 13, no. 41:17373-17385. PNNL-SA-160531. doi:10.1039/D1NR01615F
  • Mergelsberg S.T., M.P. Prange, D. Song, E.J. Bylaska, S.A. Saslow, J.G. Catalano, and E.S. Ilton. 2021. "Resolving Configurational Disorder for Impurities in a Low Entropy Phase."The Journal of Physical Chemistry Letters 12, no. 24:5689-5694. PNNL-SA-161096. doi:10.1021/acs.jpclett.1c01218
  • Mergelsberg S.T., S.L. Riechers, T.R. Graham, M.P. Prange, and S.N. Kerisit. 2021. "Effect of Cd on the Nucleation and Transformation of Amorphous Calcium Carbonate."Crystal Growth & Design 21, no. 6:3384-3393. PNNL-SA-159457. doi:10.1021/acs.cgd.1c00169
  • Prange M.P., T.R. Graham, R.M. Gorniak, M. Pouvreau, M. Dembowski, H. Wang, and L.L. Daemen, et al. 2021. "Theory-guided inelastic neutron scattering of crystalline alkaline aluminate salts bearing principal motifs of solution-state species."Inorganic Chemistry 60, no. 21:16223–16232. PNNL-SA-161381. doi:10.1021/acs.inorgchem.1c02006
  • Prange M.P., S.T. Mergelsberg, and S.N. Kerisit. 2021. "Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data."Crystal Growth & Design 21, no. 4:2212-2221. PNNL-SA-158427. doi:10.1021/acs.cgd.0c01655
  • Xie Y., L.W. Campbell, M.P. Prange, F. Gao, and S.N. Kerisit. 2021. "Monte Carlo simulation of the passage of Y-rays and α-particles in CsI."Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 490. PNNL-SA-156652. doi:10.1016/j.nimb.2020.12.018

2020

  • Dembowski M., M.P. Prange, M. Pouvreau, T.R. Graham, M.E. Bowden, A.T. N'Diaye, and G.K. Schenter, et al. 2020. "Inference of Principal Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization."Dalton Transactions 49, no. 18:5869-5880. PNNL-SA-150681. doi:10.1039/d0dt00229a
  • Pope D.J., A.E. Clark, K.M. Rosso, and M.P. Prange. 2020. "Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study."Journal of Applied Physics 128, no. 10:Article No. 103906. PNNL-SA-151728. doi:10.1063/5.0009300
  • Prange M.P., D.J. Pope, and K.M. Rosso. 2020. "Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations."Journal of Physical Chemistry C 124, no. 13:7500-7510. PNNL-SA-150354. doi:10.1021/acs.jpcc.9b12057
  • Prange M.P., N. Govind, and S.N. Kerisit. 2020. "Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation."Physical Review B 101, no. 2:Article No. 024304. PNNL-SA-145002. doi:10.1103/PhysRevB.101.024304

2019

  • Bylaska E.J., J.G. Catalano, S.T. Mergelsberg, S.A. Saslow, O. Qafoku, M.P. Prange, and E.S. Ilton. 2019. "Association of Defects and Zinc in Hematite."Environmental Science & Technology 53, no. 23:13687-13694. PNNL-SA-144849. doi:10.1021/acs.est.9b04323
  • Cui W., X. Zhang, C.I. Pearce, Y. Chen, S. Zhang, W. Liu, and M.H. Engelhard, et al. 2019. "Cr(III) adsorption by cluster formation on boehmite nanoplates in highly alkaline solution."Environmental Science & Technology 53, no. 18:11043-11055. PNNL-SA-143650. doi:10.1021/acs.est.9b02693
  • Kerisit S.N., and M.P. Prange. 2019. "Ab Initio Molecular Dynamics Simulation of Divalent Metal Cation Incorporation in Calcite: Implications for Interpreting X-Ray Absorption Spectroscopy Data."ACS Earth and Space Chemistry 3, no. 11:2582-2592. PNNL-SA-146667. doi:10.1021/acsearthspacechem.9b00247
  • Kerisit S.N., Z. Shen, M.P. Prange, and E.S. Ilton. 2019. "Separation of Radiolytic Species at the Boehmite-Water Interface."Journal of Physical Chemistry C 123, no. 25:15534-15539. PNNL-SA-140823. doi:10.1021/acs.jpcc.9b02144
  • Zhang X., W. Cui, J.Z. Hu, H. Wang, M.P. Prange, C. Wan, and N.R. Jaegers, et al. 2019. "Transformation of Gibbsite to Boehmite in Caustic Aqueous Solution at Hydrothermal Conditions."Crystal Growth & Design 19, no. 10:5557-5567. PNNL-SA-146423. doi:10.1021/acs.cgd.9b00468

2018

  • Prange M.P., X. Zhang, E.S. Ilton, L. Kovarik, M.H. Engelhard, and S.N. Kerisit. 2018. "Electronic Response of Aluminum-Bearing Minerals."Journal of Chemical Physics 149, no. 2:024502. PNNL-SA-132258. doi:10.1063/1.5037104
  • Prange M.P., X. Zhang, M.E. Bowden, Z. Shen, E.S. Ilton, and S.N. Kerisit. 2018. "Predicting Surface Energies and Particle Morphologies of Boehmite (y-AlOOH) from Density Functional Theory."Journal of Physical Chemistry C 122, no. 19:10400-10412. PNNL-SA-131316. doi:10.1021/acs.jpcc.8b00278
  • Zhang X., P.I. Huestis, C.I. Pearce, J.Z. Hu, K. Page, L.M. Anovitz, and A. Aleksandrov, et al. 2018. "Boehmite and Gibbsite Nanoplates for the Synthesis of Advanced Alumina Products."ACS Applied Nano Materials 1, no. 12:7115-7128. PNNL-SA-139693. doi:10.1021/acsanm.8b01969

2017

  • Prange M.P., L.W. Campbell, and S.N. Kerisit. 2017. "Electron-phonon scattering rates in complex polar crystals from ab initio calculations."Physical Review B 96, no. 10:104307. PNNL-SA-121463. doi:10.1103/PhysRevB.96.104307
  • Prange M.P., Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2017. "Monte Carlo Simulation of Electron Thermalization in Scintillator Materials: Implications for Scintillator Nonproportionality."Journal of Applied Physics 122, no. 23:Article No. 234504. PNNL-SA-128275. doi:10.1063/1.4998966
  • Shen Z., E.S. Ilton, M.P. Prange, and S.N. Kerisit. 2017. "Molecular Dynamics Simulations of the Interfacial Region between Boehmite and Gibbsite Basal Surfaces and High Ionic Strength Aqueous Solutions."Journal of Physical Chemistry C 121, no. 25:13692-13700. PNNL-SA-124555. doi:10.1021/acs.jpcc.7b02463

2016

  • Wu D., M.P. Prange, F. Gao, and S.N. Kerisit. 2016. "First-Principles Search for Efficient Activators for LaI3."Journal of Luminescence 176. PNNL-SA-113759. doi:10.1016/j.jlumin.2016.03.023

2015

  • Prange M.P., L.W. Campbell, D. Wu, F. Gao, and S.N. Kerisit. 2015. "Calculation of energy relaxation rates of fast particles by phonons in crystals."Physical Review B 91, no. 10:Article No. 104305. PNNL-SA-106420. doi:10.1103/PhysRevB.91.104305

2014

  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2014. Science-Driven Candidate Search for New Scintillator Materials. PNNL-22859. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, D. Wu, and M.P. Prange. 2014. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual Report. PNNL-23752. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual Report
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, R.M. Van Ginhoven, Z. Wang, and M.P. Prange, et al. 2014. Validated Models for Radiation Response and Signal Generation in Scintillators: Final Report. PNNL-23817. Richland, WA: Pacific Northwest National Laboratory. Validated Models for Radiation Response and Signal Generation in Scintillators: Final Report
  • Oxley M.P., M.D. Kapetanakis, M.P. Prange, M. Varela, S.J. Pennycook, and S.T. Pantelides. 2014. "Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure."Microscopy and Microanalysis 20, no. 3:784-797. PNNL-SA-105397. doi:10.1017/S1431927614000610
  • Prange M.P., D. Wu, Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2014. "Radiation response of inorganic scintillators: Insights from Monte Carlo simulations."In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XVI, August 18-20, 2014, San Diego, California. Proceedings of SPIE, edited by A Burger, et al, 9213, Paper No. 92130L. Bellingham, Washington:SPIE. PNNL-SA-104163. doi:10.1117/12.2063818

2013

  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2013. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual Report. PNNL-22871. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual Report
  • Gao F., Y. Xie, Z. Wang, S.N. Kerisit, D. Wu, L.W. Campbell, and R.M. Van Ginhoven, et al. 2013. "Monte Carlo Simulation of Gamma-Ray Response of BaF2 and CaF2."Journal of Applied Physics 114, no. 17:Article No. 173512. PNNL-SA-99962. doi:10.1063/1.4828718
  • Prange M.P., R.M. Van Ginhoven, N. Govind, and F. Gao. 2013. "Formation, stability and mobility of self-trapped excitations in NaI and NaI1-xTIx from first principles."Physical Review B 87, no. 11:Article No. 115101. PNNL-SA-89847. doi:10.1103/PhysRevB.87.115101

2012

  • Wang Z., Y. Zhou, J. Bang, M.P. Prange, S. Zhang, and F. Gao. 2012. "Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations."Journal of Physical Chemistry C 116, no. 30:16070-16079. PNNL-SA-89161. doi:10.1021/jp303905u