PNNL

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.

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

PhD in chemistry, University of California San Diego

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

2024

Xiang Wang, Yang He, et al. “Uncovering the Size‐Dependent Thermal Solid Transformation of Akaganéite”. Small, Nov. 11, 2024. DOI: 10.1002/smll.202402717.

Duo Song, Eric Bylaska, et al. “Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions”. The Journal of Physical Chemistry C, Apr. 04, 2024. DOI: 10.1021/acs.jpcc.3c07837.

JIanbin Zhou, Duo Song, et al. “Facet-dependent dispersion and aggregation of aqueous hematite nanoparticles”. Science Advances, Feb. 16, 2024. DOI: 10.1126/sciadv.adi7494.

Duo Song, Eric Bylaska, et al. “Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry”. The Journal of Chemical Physics, Feb. 14, 2024. DOI: 10.1063/5.0190686.

Xiaopeng Huang, Duo Song, et al. “Photolysis of Dissolved Organic Matter over Hematite Nanoplatelets”. Environmental Science & Technology, Feb. 13, 2024. DOI: 10.1021/acs.est.3c08752.

2023

Duo Song, Eric Bylaska, et al. “Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry”. Preprint: Sep. 25, 2023. DOI: 10.26434/chemrxiv-2023-3scq4.

Nabajit Lahiri, Duo Song, et al. “Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces”.  Journal of the American Chemical Society, vol. 145, pp. 2930-2940, Feb. 08, 2023. DOI: 10.1021/jacs.2c11291.

John P. Perdew, Shah Tanvir ur Rahman Chowdhury, et al. “Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer”. The Journal of Physical Chemistry A, vol. 127, pp. 384-389, Jan. 12, 2023. DOI: 10.1021/acs.jpca.2c07590.

Duo Song, Nicholas P. Bauman, et al. “Periodic plane-wave electronic structure calculations on quantum computers”. Materials Theory, vol. 7, Jan. 03, 2023. DOI: 10.1186/s41313-022-00049-5.

2022

Michael Holst, Houdong Hu, et al. “Symmetry Breaking and the Generation of Spin Ordered Magnetic States in Density Functional Theory Due to Dirac Exchange for a Hydrogen Molecule”. Journal of Nonlinear Science, vol. 32, Dec. 2022. DOI: 10.1007/s00332-022-09845-2.

Yining Wang, Sichuang Xue, et al. “Particle-based hematite crystallization is invariant to initial particle morphology”.  Proceedings of the National Academy of Sciences, vol. 119, Mar. 15, 2022. DOI: 10.1073/pnas.2112679119.

Ping Chen, Duo Song, et al. “Understanding Competitive Phosphate and Silicate Adsorption on Goethite by Connecting Batch Experiments with Density Functional Theory Calculations”. Environmental Science & Technology, vol. 56, pp. 823-834, Jan. 18, 2022. DOI: 10.1021/acs.est.1c03629.