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Fundamental and Computational Sciences Directorate

Staff information


Maria Sushko

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


  • Shin Y, J Tao, BW Arey, C Wang, GJ Exarhos, JJ De Yoreo, ML Sushko, and J Liu. 2016. "Double epitaxy as a paradigm for templated growth of highly ordered three-dimensional mesophase crystals." ACS Nano 10(9):8670-8675.  doi:10.1021/acsnano.6b03999
  • Banerjee D, W Xu, Z Nie, LEV Johnson, C Coghlan, ML Sushko, DS Kim, MJ Schweiger, AA Kruger, CJ Doonan, and PK Thallapally. 2016. "Zirconium-Based Metal-Organic Frameworkds for Removal of Perrhenate from Water." Inorganic Chemistry 55(17):8241-8243.  doi:10.1021/acs.inorgchem.6b01004
  • Sushko ML, DG Thomas, S Pabit, L Pollack, A Onufriev, and NA Baker. 2016. "The role of correlation and solvation in ion interactions with B-DNA." Biophysical Journal 110(2):315-326.  doi:10.1016/j.bpj.2015.12.011
  • Xiao L, Y Cao, WA Henderson, ML Sushko, Y Shao, J Xiao, W Wang, MH Engelhard, Z Nie, and J Liu. 2016. "Hard carbon nanoparticles as high-capacity, high-stability anodic materials for Na-ion batteries." Nano Energy 19:279-288.  doi:10.1016/j.nanoen.2015.10.034


  • Sushko ML, and KM 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, vol. 1753, ed. C Calderer, et al, pp. mrsf14-1753-nn02-01 .  Materials Research Society, Warrendale, PA.  doi:10.1557/opl.2015.108
  • Sushko ML, VY Alexandrov, DK Schreiber, KM Rosso, and SM Bruemmer. 2015. "Multiscale model of metal alloy oxidation at grain boundaries." Journal of Chemical Physics 142(21):Article No. 214114.  doi:10.1063/1.4921940
  • Alexandrov VY, ML Sushko, DK Schreiber, SM Bruemmer, and KM Rosso. 2015. "Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys." Journal of Physical Chemistry Letters 6(9):1618-1623.  doi:10.1021/acs.jpclett.5b00177
  • Cheng Y, Y Shao, LR Parent, ML Sushko, G Li, P Sushko, ND Browning, CM Wang, and J Liu. 2015. "Interface Promoted Reversible Mg Insertion in Nanostructured Tin-Antimony Alloys." Advanced Materials 27(42):6598-6605.  doi:10.1002/adma.201502378
  • Darkins R, ML Sushko, J Liu, and DM Duffy. 2015. "The effect of surface topography on the micellisation of hexadecyltrimethylammonium chloride at the silicon-aqueous interface." Journal of Physics: Condensed Matter 27(5):Article No. 054008.  doi:10.1088/0953-8984/27/5/054008
  • Lee YJ, L Huang, H Wang, ML Sushko, B Schwenzer, IA Aksay, and J Liu. 2015. "Structural rearrangement and dispersion of functionalized graphene sheets in aqueous solutions." Colloids and Interface Science Communications 8:1-5.  doi:10.1016/j.colcom.2015.12.002


  • Darkins R, ML Sushko, J Liu, and DM Duffy. 2014. "Stress in titania nanoparticles: An atomistic study." Physical Chemistry Chemical Physics. PCCP 16(20):9441-9447.  doi:10.1039/c3cp54357a
  • Medasani B, Z Ovanesyan, DG Thomas, ML 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(20):Article No. 204510.  doi:10.1063/1.4876002
  • Meng D, B Zheng, G Lin, and ML 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(5):1298-1322. 


  • Darkins R, ML Sushko, J Liu, and DM Duffy. 2013. "Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces." Langmuir 29(37):11609-11614.  doi:10.1021/la401469f
  • Ding F, W Xu, GL Graff, J Zhang, ML Sushko, X Chen, Y Shao, MH Engelhard, Z Nie, J Xiao, X Liu, PV Sushko, J Liu, and J Zhang. 2013. "Dendrite-Free Lithium Deposition via Self-Healing Electrostatic Shield Mechanism ." Journal of the American Chemical Society 135(11):4450-4456.  doi:10.1021/ja312241y
  • Hu SY, Y Li, KM Rosso, and ML Sushko. 2013. "Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-ion Batteries." Journal of Physical Chemistry C 117(1):28-40.  doi:10.1021/jp3068014
  • Sushko PV, KM Rosso, J Zhang, J Liu, and ML 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(44):5530-5535.  doi:10.1002/adfm.201301205


  • Cao Y, L Xiao, ML Sushko, W Wang, B Schwenzer, J Xiao, Z Nie, LV Saraf, Z Yang, and J Liu. 2012. "Sodium Ion Insertion in Hollow Carbon Nanowires for Battery Applications." Nano Letters 12(7):3783-3787.  doi:10.1021/nl3016957
  • Li X, WN Qi, D Mei, ML Sushko, IA 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(37):5136-5141.  doi:10.1002/adma.201202189
  • Meng D, G Lin, and ML Sushko. 2012. "An Efficient Implementation of Multiscale Simulation Software PNP-cDFT ." In MRS Proceedings: Computational Materials Design in Heterogeneous Systems, vol. 1470, Cambridge University Press, New York. 
  • Xiao J, X Chen, PV Sushko, ML Sushko, L Kovarik, J Feng, Z Deng, J Zheng, GL Graff, Z Nie, D Choi, J Liu, J Zhang, and MS Whittingham. 2012. "High-Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder." Advanced Materials 24(16):2109-2116.  doi:10.1002/adma.201104767
  • Yu J, ML Sushko, SN Kerisit, KM 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(15):2076-2081.  doi:10.1021/jz300562v


  • Sushko ML, and J Liu. 2011. "Surfactant Two-Dimensional Self-Assembly under Confinement." Journal of Physical Chemistry B 115(15):4322-4328.  doi:10.1021/jp2003497
  • Sushko ML, KM Rosso, J Zhang, and J Liu. 2011. "Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte." The Journal of Physical Chemistry Letters 2(18):2352-2356.  doi:10.1021/jz201032w


  • Sushko ML, and J Liu. 2010. "Structural rearrangements in self-assembled surfactant layers at surfaces." Journal of Physical Chemistry B 114(11):3847-3854.  doi:10.1021/jp910927b
  • Sushko ML, KM Rosso, and J Liu. 2010. "Mechanism of Li+/electron conductivity in rutile and anatase TiO2 nanoparticles." Journal of Physical Chemistry C 114(47):20277-20283.  doi:10.1021/jp107982c
  • Sushko ML, KM Rosso, and J Liu. 2010. "Size Effects on Li+/Electron Conductivity in TiO2 Nanoparticles." The Journal of Physical Chemistry Letters 1(13):1967-1972.  doi:10.1021/jz100520c
  • Sushko ML, PV Sushko, IV Abarenkov, and AL Shluger. 2010. "QM/MM method for metal - organic interfaces." Journal of Computational Chemistry 31(16):2955-2966.  doi:10.1002/jcc.21591

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