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Fundamental and Computational Sciences Directorate

Staff information


Maria Sushko

Computational Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-96
Richland, WA 99352

Research Interests

  • Self-assembly at surfaces and in solutions
  • Charge transport in nanostructured interfaces
  • Multiscale modelling of interfacial phenomena

Education and Credentials

  • Ph.D., Polymer Physics, Institute of Macromolecular Compounds RAS, St.Petersburg, Russia
  • M.S., Biophysics, St.Petersburg University, Russia
  • B.S., Theoretical Physics, St.Petersburg University, Russia

Affiliations and Professional Service

  • Materials Research Society
  • Royal Society of Chemistry

Awards and Recognitions

  • R&D 100 Award on graphene based materials for lithium ion battery application, 2012
  • Outstanding Performance Award, Pacific Northwest National Laboratory, 2012
  • Young scientist award for scientific achievements. International Workshop on Fullerenes and Atomic Clusters, St.Petersburg, 1999
  • International Soros Science Program award for outstanding achievements in the study of science at the university level, 1994

PNNL Publications


  • Han Y., M.A. Sinnwell, S.J. Teat, M.L. Sushko, M.E. Bowden, Q. Miller, and H.T. Schaef, et al. 2019. "Desulfurization Efficiency Preserved in a Heterometallic MOF: Synthesis and Thermodynamically Controlled Phase Transition." Advanced Science 6, no. 7:1802056. PNNL-SA-136448. doi:10.1002/advs.201802056
  • Jin B., M.L. Sushko, Z. Liu, X. Cao, C. Jin, and R. Tang. 2019. "Understanding anisotropic growth of Au penta-twinned nanorods by liquid cell transmission electron microscopy." Journal of Physical Chemistry Letters 10, no. 7:1443-1449. PNNL-SA-142145. doi:10.1021/acs.jpclett.9b00164


  • Jin B., M.L. Sushko, C. Jin, Z. Liu, and R. Tang. 2018. "In situ liquid cell TEM reveals bridge-induced contact and fusion of Au nanocrystals in aqueous solution." Nano Letters 18, no. 10:6551-6556. PNNL-SA-139589. doi:10.1021/acs.nanolett.8b03139
  • Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2018. "First-principles investigation of native interstitial diffusion in Cr2O3." Journal of Physical Chemistry C 122, no. 24:12984-12993. PNNL-SA-134856. doi:10.1021/acs.jpcc.8b04383
  • Terban M.W., D. Banerjee, S. Ghose, B.K. Medasani, A.K. Shukla, B.A. Legg, and Y. Zhou, et al. 2018. "Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution." Nanoscale 10, no. 9:4291-4300. PNNL-SA-132466. doi:10.1039/C7NR07949D


  • Medasani B.K., J. Liu, and M.L. Sushko. 2017. "Stable Pt clusters anchored to monovacancies on graphene sheets." MRS Communications 7, no. 4:891-895. PNNL-SA-129818. doi:10.1557/mrc.2017.112
  • Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2017. "Vacancies and vacancy-mediated self diffusion in Cr2O3: A first principles study." Journal of Physical Chemistry C 121, no. 3:1817-1831. PNNL-SA-122129. doi:10.1021/acs.jpcc.7b00071
  • Qiu S., L. Xiao, M.L. Sushko, K. Han, Y. Shao, M. Yan, and X. Liang, et al. 2017. "Manipulating Adsorption-Insertion Mechanisms in Nanostructured Carbon Materials for High-Efficiency Sodium Ion Storage." Advanced Energy Materials 7, no. 17:Article No. 1700403. PNNL-SA-131546. doi:10.1002/aenm.201700403
  • Zhang X., Y. He, M.L. Sushko, J. Liu, L. Luo, J.J. De Yoreo, and S.X. Mao, et al. 2017. "Direction-Specific van der Waals Attraction Between Rutile TiO2 Nanocrystals." Science 356, no. 6336:434-437. PNNL-SA-122696. doi:10.1126/science.aah6902
  • Zhang X., Z. Shen, J. Liu, S.N. Kerisit, M.E. Bowden, M.L. Sushko, and J.J. De Yoreo, et al. 2017. "Direction-Specific Interaction Forces Underlying ZnO Crystal Growth by Oriented Attachment." Nature Communications 8. PNNL-SA-127665. doi:10.1038/s41467-017-00844-6


  • Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2016. "Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking." Corrosion Science 113. PNNL-SA-123692. doi:10.1016/j.corsci.2016.10.001
  • Shin Y., J. Tao, B.W. Arey, C. Wang, G.J. Exarhos, J.J. De Yoreo, and M.L. Sushko, et al. 2016. "Double epitaxy as a paradigm for templated growth of highly ordered three-dimensional mesophase crystals." ACS Nano 10, no. 9:8670-8675. PNNL-SA-119957. doi:10.1021/acsnano.6b03999
  • Sushko M.L., and K.M. Rosso. 2016. "The origin of facet selectivity and alignment in anatase TiO2 nanoparticles in electrolyte solutions: Implications for oriented attachment in metal oxides." Nanoscale 8, no. 47:19714-19725. PNNL-SA-113088. doi:10.1039/c6nr06953c
  • Sushko M.L., D.G. Thomas, S. Pabit, L. Pollack, A. Onufriev, and N.A. Baker. 2016. "The role of correlation and solvation in ion interactions with B-DNA." Biophysical Journal 110, no. 2:315-326. PNNL-SA-110226. doi:10.1016/j.bpj.2015.12.011
  • Xiao L., Y. Cao, W.A. Henderson, M.L. Sushko, Y. Shao, J. Xiao, and W. Wang, et al. 2016. "Hard carbon nanoparticles as high-capacity, high-stability anodic materials for Na-ion batteries." Nano Energy 19. PNNL-SA-115004. doi:10.1016/j.nanoen.2015.10.034


  • Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2015. "Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys." Journal of Physical Chemistry Letters 6, no. 9:1618-1623. PNNL-SA-110894. doi:10.1021/acs.jpclett.5b00177
  • Cheng Y., Y. Shao, L.R. Parent, M.L. Sushko, G. Li, P.V. Sushko, and N.D. Browning, et al. 2015. "Interface Promoted Reversible Mg Insertion in Nanostructured Tin-Antimony Alloys." Advanced Materials 27, no. 42:6598-6605. PNNL-SA-108383. doi:10.1002/adma.201502378
  • Darkins R., M.L. Sushko, J. Liu, and D.M. Duffy. 2015. "The effect of surface topography on the micellisation of hexadecyltrimethylammonium chloride at the silicon-aqueous interface." Journal of Physics: Condensed Matter 27, no. 5:Article No. 054008. PNNL-SA-105542. doi:10.1088/0953-8984/27/5/054008
  • Lee Y., L. Huang, H. Wang, M.L. Sushko, B. Schwenzer, I.A. Aksay, and J. Liu. 2015. "Structural rearrangement and dispersion of functionalized graphene sheets in aqueous solutions." Colloids and Interface Science Communications 8. PNNL-SA-113083. doi:10.1016/j.colcom.2015.12.002
  • Sushko M.L., and K.M. Rosso. 2015. "Role of hydration forces in the properties of electrolyte solutions in the bulk and at interfaces." In MRS Fall Meeting: Symposium NN - Mathematical and Computational Aspects of Materials Science, edited by C Calderer, et al, 1753, mrsf14-1753-nn02-01. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-107287. doi:10.1557/opl.2015.108
  • Sushko M.L., V.Y. Alexandrov, D.K. Schreiber, K.M. Rosso, and S.M. Bruemmer. 2015. "Multiscale model of metal alloy oxidation at grain boundaries." Journal of Chemical Physics 142, no. 21:Article No. 214114. PNNL-SA-108809. doi:10.1063/1.4921940


  • Darkins R., M.L. Sushko, J. Liu, and D.M. Duffy. 2014. "Stress in titania nanoparticles: An atomistic study." Physical Chemistry Chemical Physics. PCCP 16, no. 20:9441-9447. PNNL-SA-98377. doi:10.1039/c3cp54357a
  • Medasani B., Z. Ovanesyan, D.G. Thomas, M.L. Sushko, and M. Marucho. 2014. "Ionic Asymmetry and Solvent Excluded Volume Effects on Spherical Electric Double Layers: A Density Functional Approach." Journal of Chemical Physics 140, no. 20:Article No. 204510. PNNL-SA-101131. doi:10.1063/1.4876002
  • Meng D., B. Zheng, G. Lin, and M.L. Sushko. 2014. "Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment." Communications in Computational Physics 16, no. 5:1298-1322. PNNL-SA-98014.


  • Darkins R., M.L. Sushko, J. Liu, and D.M. Duffy. 2013. "Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces." Langmuir 29, no. 37:11609-11614. PNNL-SA-95646. doi:10.1021/la401469f
  • Ding F., W. Xu, G.L. Graff, J. Zhang, M.L. Sushko, X. Chen, and Y. Shao, et al. 2013. "Dendrite-Free Lithium Deposition via Self-Healing Electrostatic Shield Mechanism." Journal of the American Chemical Society 135, no. 11:4450-4456. PNNL-SA-88286. doi:10.1021/ja312241y
  • Hu S.Y., Y. Li, K.M. Rosso, and M.L. Sushko. 2013. "Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-ion Batteries." Journal of Physical Chemistry C 117, no. 1:28-40. PNNL-SA-89345. doi:10.1021/jp3068014
  • Sushko P.V., K.M. Rosso, J. Zhang, J. Liu, and M.L. Sushko. 2013. "Oxygen vacancies and ordering of d-levels control voltage suppression in oxide cathodes: the case of spinel LiNi0.5Mn1.5O4-d." Advanced Functional Materials 23, no. 44:5530-5535. PNNL-SA-93845. doi:10.1002/adfm.201301205


  • Cao Y., L. Xiao, M.L. Sushko, W. Wang, B. Schwenzer, J. Xiao, and Z. Nie, et al. 2012. "Sodium Ion Insertion in Hollow Carbon Nanowires for Battery Applications." Nano Letters 12, no. 7:3783-3787. PNNL-SA-88364. doi:10.1021/nl3016957
  • Li X., W.N. Qi, D. Mei, M.L. Sushko, I.A. Aksay, and J. Liu. 2012. "Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Nanocomposites." Advanced Materials 24, no. 37:5136-5141. PNNL-SA-85708. doi:10.1002/adma.201202189
  • Meng D., G. Lin, and M.L. Sushko. 2012. "An Efficient Implementation of Multiscale Simulation Software PNP-cDFT." In MRS Proceedings: Computational Materials Design in Heterogeneous Systems, 1470. New York:Cambridge University Press. PNNL-SA-87157.
  • Xiao J., X. Chen, P.V. Sushko, M.L. Sushko, L. Kovarik, J. Feng, and Z. Deng, et al. 2012. "High-Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder." Advanced Materials 24, no. 16:2109-2116. PNNL-SA-84168. doi:10.1002/adma.201104767
  • Yu J., M.L. Sushko, S.N. Kerisit, K.M. Rosso, and J. Liu. 2012. "Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron-Polaron Diffusion into Nanostructured TiO2." The Journal of Physical Chemistry Letters 3, no. 15:2076-2081. PNNL-SA-87002. doi:10.1021/jz300562v


  • Sushko M.L., and J. Liu. 2011. "Surfactant Two-Dimensional Self-Assembly under Confinement." Journal of Physical Chemistry B 115, no. 15:4322-4328. PNNL-SA-72856. doi:10.1021/jp2003497
  • Sushko M.L., K.M. Rosso, J. Zhang, and J. Liu. 2011. "Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte." The Journal of Physical Chemistry Letters 2, no. 18:2352-2356. PNNL-SA-82116. doi:10.1021/jz201032w


  • Sushko M.L., and J. Liu. 2010. "Structural rearrangements in self-assembled surfactant layers at surfaces." Journal of Physical Chemistry B 114, no. 11:3847-3854. PNNL-SA-69641. doi:10.1021/jp910927b
  • Sushko M.L., K.M. Rosso, and J. Liu. 2010. "Mechanism of Li+/electron conductivity in rutile and anatase TiO2 nanoparticles." Journal of Physical Chemistry C 114, no. 47:20277-20283. PNNL-SA-74645. doi:10.1021/jp107982c
  • Sushko M.L., K.M. Rosso, and J. Liu. 2010. "Size Effects on Li+/Electron Conductivity in TiO2 Nanoparticles." The Journal of Physical Chemistry Letters 1, no. 13:1967-1972. PNNL-SA-72192. doi:10.1021/jz100520c

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