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Staff information


Zhijie Xu

Computational Mathematics
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352


Dr. Xu got his Ph.D in Mechanical Engineering at RPI, NY. His Ph.D research involves the development of large-scale parallel simulation tools for multi-scale (atomistic to continuum) modeling for aluminum alloys. Dr. Xu worked at Idaho National Lab (INL) since 2007 and was involved in modeling and simulation for subsurface strongly coupled multi-physical processes including flow, reactive transport,and geomechanics. He joined PNNL in 2010.

Research Interests

  • Computational Geomechanics, Nanomechanics & Fluid Mechanics
  • Computational Materials and Multiscale Modeling
  • High Performance Computing
  • Computational Modeling Methods: Finite Element, Finite Difference, Interface Tracking, Meshless Computational Methods, Discrete Element Method (DEM), Smoothed Particle Hydrodynamics (SPH), Coarse-grain Dissipative Particle Dynamics (DPD), Dislocation Dynamics, Molecular Dynamics (MD), Monte Carlo (MC), and Nudged Elastic Band (NEB).

Education and Credentials

  • Rensselaer Polytechnic Institute, Ph.D., Mechanical Engineering
  • Rensselaer Polytechnic Institute, M.S., Computational Mechanics
  • National University of Singapore, M.Eng., Civil Engineering

Affiliations and Professional Service

  • Member, Institute of Physics (IOP)
  • Member, American Physical Society (APS)
  • Member, Materials Research Society (MRS)
  • Member, American Geophysical Union (AGU)

Awards and Recognitions

  • Senior Member, Institute of Electrical and Electronics Engineers

PNNL Publications


  • Wang C, Z Xu, C Lai, and X Sun. 2018. "Beyond the Standard Two-Film Theory: Computational Fluid Dynamics Simulations for Carbon Dioxide Capture in a Wetted Wall Column." Chemical Engineering Science 184:103-110.  doi:10.1016/j.ces.2018.03.021
  • Wang C, Z Xu, C Lai, GA Whyatt, P Marcy, and X Sun. 2018. "Hierarchical Calibration and Validation Framework of Bench-scale Computational Fluid Dynamics Simulations for Solvent-based Carbon Capture: Part 2. Chemical Absorption across a Wetted Wall Column." Greenhouse Gases: Science and Technology 8(1):150-160.  doi:10.1002/ghg.1727


  • Xu Z, and AM Tartakovsky. 2017. "Method of model reduction and multifidelity models for solute transport in random layered porous media." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 96(3):Article No. 033314.  doi:10.1103/PhysRevE.96.033314
  • Xu Z, C Lai, P Marcy, J Dietiker, T Li, A Sarkar, and X Sun. 2017. "Predicting the Performance Uncertainty of a 1-MW Pilot-scale Carbon Capture System after Hierarchical Laboratory-scale Calibration and Validation." Powder Technology 312:58-99.  doi:10.1016/j.powtec.2017.02.027
  • Lai C, Z Xu, T Li, A Lee, JF Dietiker, W Lane, and X Sun. 2017. "Effects of Heat Exchanger Tubes on Hydrodynamics and CO2 Capture of a Sorbent-based Fluidized Bed Reactor." Powder Technology 322:202-213.  doi:10.1016/j.powtec.2017.07.062
  • Wang C, Z Xu, C Lai, GA Whyatt, P Marcy, and X Sun. 2017. "Hierarchical Calibration and Validation for Modeling Bench-scale Solvent-based Carbon Capture: Part 1. Non-reactive Physical Mass Transfer across the Wetted Wall Column." Greenhouse Gases: Science and Technology 7(4):706-720.  doi:10.1002/ghg.1682


  • Xu Z, V Joshi, SY Hu, DM Paxton, CA Lavender, and D Burkes. 2016. "Modeling the Homogenization Kinetics of As-Cast U-10wt% Mo alloys." Journal of Nuclear Materials 471:154-164.  doi:10.1016/j.jnucmat.2015.11.026
  • Devaraj A, V Murugesan, J Bao, MF Guo, MA Derewinski, Z Xu, MJ Gray, S Prodinger, and KK Ramasamy. 2016. "Discerning the Location and Nature of Coke Deposition from Surface to Bulk of Spent Zeolite Catalysts." Scientific Reports 6:Article No. 37586.  doi:10.1038/srep37586
  • Hu SY, D Burkes, CA Lavender, DJ Senor, W Setyawan, and Z Xu. 2016. "Formation mechanism of gas bubble superlattice in UMo metal fuels: Phase-field modeling investigation." Journal of Nuclear Materials 479:202-215.  doi:10.1016/j.jnucmat.2016.07.012
  • Lai C, Z Xu, W Pan, X Sun, C Storlie, P Marcy, J Dietiker, T Li, and J Spenik. 2016. "Hierarchical Calibration and Validation of Computational Fluid Dynamics Models for Solid Sorbent-based Carbon Capture." Powder Technology 288:388-406.  doi:10.1016/j.powtec.2015.11.021
  • Soulami A, Z Xu, VV Joshi, D Burkes, CA Lavender, and EJ McGarrah. 2016. U-10Mo/Zr Interface Modeling using a Microstructure-Based FEM ApproachPNNL-25365, Pacific Northwest National Laboratory, Richland, WA. 
  • Wang C, Z Xu, C Lai, GA Whyatt, P Marcy, JR Gattiker, and X Sun. 2016. PNNL Report on the Development of Bench-scale CFD Simulations for Gas Absorption across a Wetted Wall ColumnPNNL-25179, Pacific Northwest National Laboratory, Richland, WA. 


  • Xu Z, D Li, DK Schreiber, KM Rosso, and SM Bruemmer. 2015. "Modeling Selective Intergranular Oxidation of Binary Alloys." Journal of Chemical Physics 142(1):Article No. 014704.  doi:10.1063/1.4905226
  • Bao J, Z Xu, and Y Fang. 2015. "A coupled discrete element and finite element model for multiscale simulation of geological carbon sequestration." Greenhouse Gases: science and technology 5(4):474-486.  doi:10.1002/ghg.1491
  • Bao J, Z Xu, and Y Fang. 2015. "Uncertainty Quantification for the Reliability of the Analytical Analysis for the Simplified Model of CO2 Geological Sequestration." Greenhouse Gases: science and technology 5(1002):141-151.  doi:10.1002/ghg.1436
  • Chou YS, EV Stephens, Z Xu, W Xu, BJ Koeppel, and JW Stevenson. 2015. Mitigation and Prediction of Spallation of Oxide Scales on Ferritic Stainless SteelPNNL-24025, Pacific Northwest National Laboratory, Richland, WA. 
  • Madaan N, J Bao, MI Nandasiri, Z Xu, S Thevuthasan, and A Devaraj. 2015. "Impact of Dynamic Specimen Shape Evolution on the Atom Probe Tomography Results of Doped Epitaxial Oxide Multilayers: Comparison of Experiment and Simulation." Applied Physics Letters 107(9):Article No. 091601.  doi:10.1063/1.4929705
  • Xu Z, D Li, W Xu, A Devaraj, RJ Colby, S Thevuthasan, BP Geiser, and DJ Larson. 2015. "Simulation of Heterogeneous Atom Probe Tip Shapes Evolution during Field Evaporation Using a Level Set Method and Different Evaporation Models." Computer Physics Communications 189:106-113.  doi:10.1016/j.cpc.2014.12.016


  • Xu Z, R Diao, S Lu, J Lian, and Y Zhang. 2014. "Modeling of Electric Water Heaters for Demand Response: A Baseline PDE Model." IEEE Transactions on Smart Grid 5(5):2203-2210.  doi:10.1109/TSG.2014.2317149
  • Bao J, Y Chu, Z Xu, AM Tartakovsky, and Y Fang. 2014. "Uncertainty quantification for the impact of injection rate fluctuation on the geomechanical response of geological carbon sequestration." International Journal of Greenhouse Gas Control 20:160-167.  doi:10.1016/j.ijggc.2013.10.023
  • Bao J, Z Xu, and Y Fang. 2014. "A Finite-Element Model for Simulation of Carbon Dioxide Sequestration." Environmental Geotechnics 1(3):152-160.  doi:10.1680/envgeo.13.00024
  • Lin G, J Bao, Z Xu, AM Tartakovsky, and CH Henager, Jr. 2014. "A phase-field model coupled with lattice kinetics solver for modeling crystal growth in furnaces." Communications in Computational Physics 15(1):76-92.  doi:10.4208/cicp.300612.210313a
  • Lin G, J Bao, and Z Xu. 2014. "A three-dimensional phase field model coupled with lattice kinetics solver for modeling crystal growth in furnaces with accelerated crucible rotation and traveling magnetic field." Computers & Fluids 103:204-214.  doi:10.1016/j.compfluid.2014.07.027


  • Li D, Z Xu, and S Ahzi. 2013. "Dynamic Composition Determination in Heterogeneous Ensembles using Angular Autocorrelation Functions as Signatures." Applied Physics Letters 102(22):Article No. 223701.  doi:10.1063/1.4809667
  • Xu Z, and P Meakin. 2013. "Upscaling of Solute Transport in Heterogeneous Media with Non-uniform Flow and Dispersion Fields." Applied Mathematical Modelling 37(18-19):8533-8542.  doi:10.1016/j.apm.2013.03.070
  • Bao J, Z Xu, and Y Fang. 2013. "A Finite Element Model for Simulation of Carbon Dioxide Sequestration." Environmental Geotechnics 1(3):152-160.  doi:10.1680/envgeo.13.00024
  • Bao J, Z Xu, G Lin, and Y Fang. 2013. "Evaluating the impact of aquifer layer properties on geomechanical response during CO2 geological sequestration." Computers & Geosciences 54:28-37.  doi:10.1016/j.cageo.2013.01.015
  • Fang Y, BN Nguyen, KC Carroll, Z Xu, SB Yabusaki, TD Scheibe, and A Bonneville. 2013. "Development of a coupled thermo-hydro-mechanical model in discontinuous media for carbon sequestration." International Journal of Rock Mechanics and Mining Sciences 62:138-147.  doi:10.1016/j.ijrmms.2013.05.002


  • Xu Z, AM Tartakovsky, and W Pan. 2012. "Discrete-element model for the interaction between ocean waves and sea ice." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 85(1):Article No. 016703.  doi:10.1103/PhysRevE.85.016703
  • Xu Z, H Huang, X Li, and P Meakin. 2012. "Phase field and level set methods for modeling solute precipitation and/or dissolution." Computer Physics Communications 183(1):15-19.  doi:10.1016/j.cpc.2011.08.005
  • Xu Z, KM Rosso, and SM Bruemmer. 2012. "Metal Oxidation Kinetics and the Transition from Thin to Thick Films." Physical Chemistry Chemical Physics. PCCP 14(42):14534-14539.  doi:10.1039/C2CP42760E
  • Xu Z, X Sun, and MA Khaleel. 2012. "A Generalized Kinetic Model for Heterogeneous Gas-Solid Reactions." Journal of Chemical Physics 137(7):Article No. 074702.  doi:10.1063/1.4740242
  • Xu Z, Y Fang, TD Scheibe, and A Bonneville. 2012. "A fluid pressure and deformation analysis for geological sequestration of carbon dioxide." Computers & Geosciences 46:31-37. 
  • Xu Z, Y Fang, TD Scheibe, and A Bonneville. 2012. "A Hydro-mechanical Model and Analytical Solutions for Geomechanical Modeling of Carbon Dioxide Geological Sequestration." Chapter 7 in Energy Technology 2012: Carbon Dioxide Management and Other Technologies, ed. MD Salazar-Villalpando, et al.  John Wiley & Sons, Inc., Hoboken, NJ. 
  • Xu Z. 2012. "A Reduced-Boundary-Function Method for Convective Heat Transfer with Axial Heat Conduction and Viscous Dissipation." Journal of Heat Transfer 134(7):Article No. 071705.  doi:10.1115/1.4006112


  • Xu Z, and P Meakin. 2011. "Phase-field modeling of two-dimensional solute precipitation/dissolution: Solid fingers and diffusion-limited precipitation ." Journal of Chemical Physics 134(4):044137.  doi:10.1063/1.3537973
  • Xu Z, KM Rosso, and SM Bruemmer. 2011. "A Generalized Mathematical Framework for Thermal Oxidation Kinetics." Journal of Chemical Physics 135(2):Article No. 024108.  doi:10.1063/1.3607984
  • Xu Z, P Meakin, AM Tartakovsky, and TD Scheibe. 2011. "Dissipative-particle-dynamics model of biofilm growth." Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 83(6):Article No. 066702.  doi:10.1103/PhysRevE.83.066702


  • Xu Z, P Meakin, and AM Tartakovsky. 2009. "Diffuse-interface model for smoothed particle hydrodynamics." Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 79(3):Art. No. 036702. 


  • Meakin P, AM Tartakovsky, TD Scheibe, DM Tartakovsky, G Redden, PE Long, SC Brooks, and Z Xu. 2007. "Particle methods for simulation of subsurface multiphase fluid flow and biogeological processes." Journal of Physics: Conference Series 78(1):Article No. 012047.  doi:10.1088/1742-6596/78/1/012047

Selected Publications


  • Patents:  Claude Zeller, Bertrand Haas, and Zhijie Xu, "Copy Detection System Using Correlations of Copy Detection Patterns." Patent Number: 7787152.


  • Book Chapters: Tartakovsky AM, Z Xu, and P Meaki. 2009. "Lagrangian Particle Models for Biological Systems." In: Porous Media: Applications in Biological Systems and Biotechnology. K Vafai, Editor, CRC Press, Taylor & Francis LLC, Boca Raton, Florida.
  • Xu Z, P Meakin, and A Tartakovsky. 2009. "Diffuse-Interface Model for Smoothed Particle Hydrodynamics." Physical Review E 79(3):036702-1-036702-7. DOI:10.1103/PhysRevE.79.036702.
  • Xu Z and P Meakin. 2009. "A Phase Field Approach to No Slip Boundary Conditions in Dissipative Particle Dynamics and Other Particle Models for Fluid Flow in Geometrically Complex Confined Systems." Journal of Chemical Physics 130(23):234103. DOI:10.1063/1.3152634 Selected in the Virtual Journal of Nanoscale Science & Technology 19(26). Reported in Vertical News - A Top News Source Online (July 28 2009).
  • Meakin P and Z Xu. 2009. "Dissipative Particle Dynamics and Other Particle Methods for Multiphase Fluid Flow in Fractured and Porous Media" Progress in Computational Fluid Dynamics 9(6/7):399-408. DOI:10.1504/PCFD.2009.027371.


  • Xu Z and P Meakin. 2008. "Phase-Field Modeling of Solute Precipitation and Dissolution at Solid-Fluid Interface." Journal of Chemical Physics 129(1):014705.
  • Picu RC, R Li, and Z Xu. 2008. "Strain Rate Sensitivity of Thermally Activated Dislocation Motion Across Fields of Obstacles of Different Kind." Materials Science and Engineering A 502(1-2):164-171.


  • Xu Z and RC Picu. 2007. "Effect of Residual and Pre-Existing Solute Cluster on the Dynamic Strain Aging in Dilute Solid Solutions." Modelling and Simulation in Materials Science and Engineering 15(5):385-396.
  • Xu Z and RC Picu. 2007. "Thermally Activated Motion of Dislocations in a Field of Point Obstacles: Effect of Obstacle Distribution." Physical Review B 76(9):094112. DOI:10.1103/PhysRevB.76.094112.
  • Meakin P, A Tartakovsky, T Scheibe, D Tartakovsky, G Redden, P E Long, S C Brooks, and Z Xu. 2007. "Particle Methods for Simulation of Subsurface Multiphase Fluid Flow and Biogeological Processes." Journal of Physics: Conference Series 78:012047.
  • Picu RC and Z Xu. 2007. "Vacancy Concentration in Al-Mg Solid Solutions." Scripta Materialia 57(1):45-48. DOI: 10.1016/j.scriptamat.2007.03.014.


  • Xu Z, KK Ang, and Q Wang. 2006. "A Study of Interaction Between Embedded SMA Fibers and Host Material." Mechanics of Advanced Materials and Structures 13(1):33-42. DOI: 10.1080/15376490500343758.

  • Xu Z and RC Picu. 2006. "Dislocation-Solute Cluster Interaction in Al-Mg Binary Alloys." Modelling and Simulation in Materials Science and Engineering 14:195-206.
  • Xu Z, LG Zhou, J Wang, T Cale, and H Huang. 2006. "Three-Dimensional Ehrlich-Schwoebel Diffusion Barriers of Tungsten." Computers, Materials & Continua 5:43-48.


  • Xu Z, RC Picu, and J Fish. 2004. "Higher Order Continuum Wave Equation Calibrated on Lattice Dynamics." International Journal of Computational Engineering Science 5:557-573.

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