Computational Scientist
Computational Scientist

Biography

Dr. Song’s research focuses on understanding the molecular mechanisms of interfacial reactivity in near surface and extreme geochemical environments via theoretical models and computational simulations. His experience with electronic structure codes and fluency in Unix operating environments are applied to multiscale simulations on interfacial geochemical processes of adsorption, redox transformations, and electron transfer, which control the mineral particle interaction forces underlying particle-mediated crystal growth at a fundamental molecular level. Dr. Song’s other work is to develop molecular-to-mesoscale simulation methods and ab initio molecular dynamics methods applied to the condensed phases, such as at mineral/water interfaces. In particular, Dr. Song works on implementing new models by combining the plane-wave code in the NWChem software package and a classical density functional theory code to simulate brines and electric double layers with electrolytes. Dr. Song’s research interests also include the development and application of first principle electronic structure methods for electron transfer by small-polarons hopping in minerals and modeling of surface structure and electronic structure of mineral nanoparticles. Additionally, Dr. Song makes contributions to the development of the plane-wave NWPW module contained in the NWChem software package.

Dr. Song holds a PhD in chemistry from University of California San Diego, and a BS in materials science from University of Science and Technology of China. He is currently a computational scientist in the geochemistry group at Pacific Northwest National Laboratory.

Disciplines and Skills

  • C
  • C++
  • Chemistry
  • Fortran
  • Geochemical Modeling
  • High-Performance Computing
  • Materials Simulation
  • Mathematical Chemistry
  • Physical Chemistry
  • Python
  • Quantum Chemistry
  • Quantum Mechanics
  • Theoretical and Computational Chemistry

Education

PhD in chemistry, University of California San Diego

BS in material sciences, University of Science and Technology of China

Publications

2025

  • Latta D., S.T. Mergelsberg, D. Song, E.J. Bylaska, M.M. Scherer, M.M. Scherer, and B. Popejoy, et al. 2025. "The effect of impurities on the redox properties of goethite." Environmental Science & Technology 59, no. 16:8167-8176. PNNL-SA-198173. doi:10.1021/acs.est.4c13480
  • Song D., L. Liu, A.J. Ritchhart, and M.L. Sushko. 2025. "Solvation Directed Morphological Control in Metal Oxide Nanostructures." Nanoscale 17, no. 30:17537 - 17543. PNNL-SA-209170. doi:10.1039/D5NR02413G

2024

  • Huang X., D. Song, Q. Zhao, R.P. Young, Y. Chen, E.D. Walter, and N. Lahiri, et al. 2024. "Photolysis of Dissolved Organic Matter over Hematite Nanoplatelets." Environmental Science & Technology 58, no. 6:2798 - 2807. PNNL-SA-189581. doi:10.1021/acs.est.3c08752
  • Song D., E.J. Bylaska, K.M. Rosso, and M.L. Sushko. 2024. "Role of dynamic polarization interactions in the electrical double layer at calcite (104) interfaces with aqueous solutions." Journal of Physical Chemistry C 128, no. 13:5686-5696. PNNL-SA-195605. doi:10.1021/acs.jpcc.3c07837
  • Song D., E.J. Bylaska, M.L. Sushko, and K.M. Rosso. 2024. "Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry." The Journal of Chemical Physics 160, no. 6:Art. No. 064112. PNNL-SA-194217. doi:10.1063/5.0190686
  • Wang X., Y. He, L. Liu, D. Song, L. Kovarik, M.E. Bowden, and M.H. Engelhard, et al. 2024. "Uncovering the Size-dependent Thermal Solid Transformation of Akagan�ite." Small 20, no. 46:Art. No. 2402717. PNNL-SA-201487. doi:10.1002/smll.202402717
  • Zhou J., D. Song, S.T. Mergelsberg, Y. Wang, N.M. Adhikari, N. Lahiri, and Y. Zhao, et al. 2024. "Facet-Dependent Dispersion and Aggregation of Aqueous Hematite Nanoparticles." Science Advances 10, no. 7:Art. No. eadi7494. PNNL-SA-192336. doi:10.1126/sciadv.adi7494

2023

  • Lahiri N., D. Song, X. Zhang, X. Huang, K.A. Stoerzinger, O.Q. Carvalho, and P.P. Adiga, et al. 2023. "Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces." Journal of the American Chemical Society 145, no. 5:2930-2940. PNNL-SA-178848. doi:10.1021/jacs.2c11291
  • Perdew J.P., S. ur Rahman Chowdhur, C. Shahi, A.D. Kaplan, D. Song, and E.J. Bylaska. 2023. "Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer." Journal of Physical Chemistry A 127, no. 1:384-389. PNNL-SA-179367. doi:10.1021/acs.jpca.2c07590

2022

  • 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 of the United States of America 119, no. 11:Art. No. e2112679119. PNNL-SA-170142. doi:10.1073/pnas.2112679119

2021

  • Bylaska E.J., D. Song, E.S. Ilton, S.T. O'Leary, T.L. Torralba-Sanchez, and P.G. Tratnyek. 2021. "Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications." In Annual Reports in Computational Chemistry. 163-208. PNNL-SA-165904. doi:10.1016/bs.arcc.2021.09.003
  • Bylaska E.J., D. Song, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble. 2021. "Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations." Frontiers in Chemistry 9. PNNL-SA-155915. doi:10.3389/fchem.2021.603019
  • 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
  • Wang Y., D. Song, Y. Zhou, C. Cheng, Y. Zhang, C.I. Pearce, and Z. Wang, et al. 2021. "Molecular examination of ion-pair competition in alkaline aluminate solutions using in situ liquid SIMS." Analytical Chemistry 93, no. 2:1068-1075. PNNL-SA-156223. doi:10.1021/acs.analchem.0c04070
  • Zong M., D. Song, X. Zhang, X. Huang, X. Lu, and K.M. Rosso. 2021. "Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light." Environmental Science & Technology 55, no. 1:677-688. PNNL-SA-156265. doi:10.1021/acs.est.0c05592

2020

  • Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
  • Bylaska E.J., D. Song, and K.M. Rosso. 2020. "Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite." Geochimica et Cosmochimica Acta 291. PNNL-SA-149955. doi:10.1016/j.gca.2020.04.036
  • 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