Computational Scientist
Geochemistry Group
Computational Scientist
Geochemistry Group


Dr. Maria Sushko is an expert in innovative multiscale atomistic simulation methodologies, such as classical density functional theory specifically applied to solid/fluid interfacial dynamics. Her research focuses on developing a generalized modeling framework of crystallization processes that bridge atomic-scale dynamics and the formation and structure of mineral products at the mesoscale. The insights gained using these atomistic-to-mesoscale models include identifying the central role of correlated ion and water dynamics in the electric double layers of mineral surfaces in driving surface selectivity and alignment during the oriented attachment processes and discovering that interfacial chemical gradients may drive the formation of mesocrystals through preferential nucleation of new particles in the interfacial region.

Research Interest

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


  • PhD in Physics, Institute of Macromolecular Compounds RAS
  • MS in Biophysics, St Petersburg State University
  • BS in Theoretical Physics, St Petersburg State University

Affiliations and Professional Service

  • Materials Research Society
  • American Chemical 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)



  • Kim M., A.J. Robinson, M.L. Sushko, and P.K. Thallapally. 2023. "Aluminum-based microporous metal-organic framework for Xe/Kr separation." Journal of Industrial Engineering Chemistry 118. PNNL-SA-177730. doi:10.1016/j.jiec.2022.11.003
  • Liu L., P. Chen, X. Zhang, L. Kovarik, J.J. De Yoreo, J. Liu, and M.L. Sushko. 2023. "Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS2) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B." Advanced Composites and Hybrid Materials 6. PNNL-SA-187731. doi:10.1007/s42114-023-00780-8


  • Devaraj A., D.J. Barton, C. Li, S.M. Lambeets, T. Liu, A. Battu, and V. Shutthanandan, et al. 2022. "Visualizing the Nanoscale Oxygen and Cation Transport Mechanisms During the Early Stages of Oxidation of Fe-Cr-Ni Alloy Using In Situ Atom Probe Tomography." Advanced Materials Interfaces 9, no. 20:Art. No. 2200134. PNNL-SA-169147. doi:10.1002/admi.202200134
  • Jia H., S. Lu, S. Shin, M.L. Sushko, X. Tao, M. Hummel, and P.K. Thallapally, et al. 2022. "In situ anodic electrodeposition of two-dimensional conductive metal-organic framework@nickel foam for high-performance flexible supercapacitor." Journal of Power Sources 526. PNNL-SA-171324. doi:10.1016/j.jpowsour.2022.231163
  • Shin S., J. Tao, N.L. Canfield, M.E. Bowden, J. Heo, D. Li, and J. Liu, et al. 2022. "Self-assembly and oriented growth of conductive Ni-CAT-1 metal-organic framework at solid-liquid interfaces." Advanced Materials Interfaces 10, no. 4:2202031. PNNL-SA-177034. doi:10.1002/admi.202202031
  • Sushko M.L. 2022. "Crystallization pathways and interfacial drivers for the formation of hierarchical architectures." Journal of Crystal Growth 600. PNNL-SA-177743. doi:10.1016/j.jcrysgro.2022.126914
  • Wang Y., S. Xue, Q. Lin, D. Song, Y. He, L. Liu, and J. Zhou, et al. 2022. "Particle-based hematite crystallization is invariant to initial particle morphology." Proceedings of the National Academy of Sciences (PNAS). 119, no. 11:e2112679119. PNNL-SA-170142. doi:10.1073/pnas.2112679119


  • Wang J., C. Shi, M.L. Sushko, J. Lan, K. Sun, J. Zhao, and X. Liu, et al. 2021. "Boost of the Bio-memristor Performance for Artificial Electronic Synapses by Surface Reconstruction." ACS Applied Materials & Interfaces 13, no. 33:39641-39651. PNNL-SA-166521. doi:10.1021/acsami.1c07687
  • Zhu G., M.L. Sushko, J.S. Loring, B.A. Legg, M. Song, J.A. Soltis, and X. Huang, et al. 2021. "Self-similar Mesocrystals Form Via Interface-Driven Nucleation and Assembly." Nature 590, no. 7846:416-422. PNNL-SA-157135. doi:10.1038/s41586-021-03300-0


  • He Y., L. Luo, M.L. Sushko, C. Liu, D.R. Baer, D.K. Schreiber, and K.M. Rosso, et al. 2020. "Vacancy Ordering during Selective Oxidation of ß-NiAl." Materialia 12. PNNL-SA-152347. doi:10.1016/j.mtla.2020.100783
  • Jin B., H. Wang, M.L. Sushko, C. Jin, and R. Tang. 2020. "The formation and shape transformation mechanism of triangular Au nanoplate revealed by liquid-cell TEM." Nanoscale 12, no. 38:19592-19596. PNNL-SA-155532. doi:10.1039/D0NR04834H
  • Liu L., D. Song, B. Jin, M.A. Sinnwell, J. Liu, J.J. De Yoreo, and M.L. Sushko. 2020. "Role of solvent-surfactant duality of ionic liquids in directing two-dimensional particle assembly." Journal of Physical Chemistry C 124, no. 44:24215-2422. PNNL-SA-155329. doi:10.1021/acs.jpcc.0c07221
  • Liu L., E. Nakouzi, M.L. Sushko, G.K. Schenter, C.J. Mundy, J. Chun, and J.J. De Yoreo. 2020. "Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations." Nature Communications 11, no. 1:1045. PNNL-SA-148131. doi:10.1038/s41467-020-14719-w
  • Rodriguez Perez I.A., L. Zhang, J. Wrogemann, D.M. Driscoll, M.L. Sushko, K. Han, and J.L. Fulton, et al. 2020. "Enabling Natural Graphite in High-Voltage Aqueous Graphite || Zn Metal Dual-Ion Batteries." Advanced Energy Materials 10, no. 41:2001256. PNNL-SA-150985. doi:10.1002/aenm.202001256
  • Sinnwell M.A., Q. Miller, L. Liu, J. Tao, M.E. Bowden, L. Kovarik, and D. Barpaga, et al. 2020. "Kinetics and Mechanisms of ZnO to ZIF-8 Transformations in Supercritical CO2 Revealed by in situ X-ray Diffraction." ChemSusChem 13, no. 10:2602-2612. PNNL-SA-149718. doi:10.1002/cssc.202000434
  • Sinnwell M.A., Q. Miller, L. Palys, D. Barpaga, L. Liu, M.E. Bowden, and Y. Han, et al. 2020. "Molecular Intermediate in the Directed Formation of a Zeolitic Metal-Organic Framework." Journal of the American Chemical Society 142, no. 41:17598-17606. PNNL-SA-154537. doi:10.1021/jacs.0c07862
  • Sushko M.L. 2020. "Theoretical insight into thermodynamics of particle-based crystallization." In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. 97-114. Washington, District Of Columbia: American Chemical Society. PNNL-SA-152645. doi:10.1021/bk-2020-1358.ch005
  • Tao J., M. Lee, M.L. Sushko, J.J. De Yoreo, J. Liu, Z. Zhang, and D. Banerjee, et al. 2020. "Controlling Metal-Organic Framework/ZnO heterostructure kinetics through selective ligand binding to ZnO surface steps." Chemistry of Materials 32, no. 15:6666-6675. PNNL-SA-153263. doi:10.1021/acs.chemmater.0c02123


  • 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." The Journal of Physical Chemistry Letters 10, no. 7:1443-1449. PNNL-SA-142145. doi:10.1021/acs.jpclett.9b00164
  • Liu L., M.L. Sushko, E.C. Buck, X. Zhang, L. Kovarik, Z. Shen, and J. Tao, et al. 2019. "Revisiting the Growth Mechanism of Hierarchical Semiconductor Nanostructures: The Role of Secondary Nucleation in Branch Formation." The Journal of Physical Chemistry Letters 10, no. 21:6827-6834. PNNL-SA-147896. doi:10.1021/acs.jpclett.9b02110
  • Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2019. "Temperature Dependence of Self-diffusion in Cr2O3 from First Principles." Journal of Physical Chemistry C 123, no. 36:22139-22150. PNNL-SA-146424. doi:10.1021/acs.jpcc.9b03218
  • Shi C., J. Wang, M.L. Sushko, W. Qiu, X. Yan, and X. Liu. 2019. "Silk Flexible Electronics: From Bombyx mori Silk Ag Nanoclusters Hybrid Materials to Mesoscopic Memristors and Synaptic Emulators." Advanced Functional Materials 29, no. 42:1904777. PNNL-SA-147893. doi:10.1002/adfm.201904777
  • Sushko M.L. 2019. "Understanding the driving forces for crystal growth by oriented attachment through theory and simulations." Journal of Materials Research 34, no. 17:2914-2927. PNNL-SA-142177. doi:10.1557/jmr.2019.151


  • Cheng Y., J. Tao, G. Zhu, J.A. Soltis, B.A. Legg, E. Nakouzi, and J.J. De Yoreo, et al. 2018. "Near Surface Nucleation and Particle Mediated Growth of Colloidal Au Nanocrystals." Nanoscale 10, no. 25:11907 - 11912. PNNL-SA-135333. doi:10.1039/c8nr03408g
  • 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
  • Sushko M.L., D.K. Schreiber, K.M. Rosso, and S.M. Bruemmer. 2018. "Role of Cr-rich carbide precipitates in the intergranular oxidation of Ni-Cr alloys." Scripta Materialia 156. PNNL-SA-136248. doi:10.1016/j.scriptamat.2018.07.016
  • 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
  • Xiao L., H. Lu, Y. Fang, M.L. Sushko, Y. Cao, X. Ai, and H. Yang, et al. 2018. "Low-Defect and Low-Porosity Hard Carbon with High Coulombic Efficiency and High Capacity for Practical Sodium Ion Battery Anode." Advanced Energy Materials 8, no. 20:1703238. PNNL-SA-134327. doi:10.1002/aenm.201703238
  • Zeng Z., V. Murugesan, K. Han, X. Jiang, Y. Cao, L. Xiao, and X. Ai, et al. 2018. "Non-flammable electrolytes with high salt-to-solvent ratios for Li-ion and Li-metal batteries." Nature Energy 3, no. 8:674-681. PNNL-SA-138577. doi:10.1038/s41560-018-0196-y


  • 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
  • Banerjee D., W. Xu, Z. Nie, L. Johnson, C. Coghlan, M.L. Sushko, and D. Kim, et al. 2016. "Zirconium-Based Metal-Organic Frameworkds for Removal of Perrhenate from Water." Inorganic Chemistry 55, no. 17:8241-8243. PNNL-SA-116173. doi:10.1021/acs.inorgchem.6b01004
  • 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." The 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." Colloid 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