CDI Publications

Nuclear Incident Characterization

Bilbrey, J. A., C. Ortiz Marrero, M. Sassi, A. M. Ritzmann, N. J. Henson, and M. Schram. 2020. “Tracking the Chemical Evolution of Iodine Species Using Recurrent Neural Networks.” ACS Omega 5 (9): 4588-4594. https://doi.org/10.1021/acsomega.9b04104.

Sassi, M., A. M. Ritzmann, and N. J. Henson. 2020. “Consequences of ¹³¹I Transmutation in Gas Phase Radioiodine Molecules and Adsorbed on Graphite Surface.” Journal of Physical Chemistry C 124 (39): 21461-21466. https://doi.org/10.1021/acs.jpcc.0c05928.

Beck, C. L., B. J. Riley, S. Chong, A. Karkamkar, D. R. Seiner, and S. B. Clark. 2021. “Molecular iodine interactions with metal substrates: Towards the understanding of iodine interactions in the environment following a nuclear accident.” Journal of Nuclear Materials 546. https://doi.org/10.1016/j.jnucmat.2020.152771.

Beck, C. L., B. J. Riley, S. Chong, N. Smith, D. R. Seiner, B. N. Seiner, M. H. Engelhard, and S. B. Clark. 2021. “Molecular Iodine Interactions with Fe, Ni, Cr, and Stainless Steel Alloys.” Industrial & Engineering Chemistry Research 60 (6): 2447-2454. https://doi.org/10.1021/acs.iecr.0c04590.

Beck, C. L., N. P. Smith, B. J. Riley, and S. B. Clark. 2021. “Adsorption of iodine on metal coupons in humid and dry environments.” Journal of Nuclear Materials 556. https://doi.org/10.1016/j.jnucmat.2021.153204.

Riley, B. J., S. Chong, and C. L. Beck. 2021. “Iodine Vapor Reactions with Pure Metal Wires at Temperatures of 100–139 °C in Air.” Industrial & Engineering Chemistry Research 60 (47): 17162-17173. https://doi.org/10.1021/acs.iecr.1c03902.

Rubio-Herrero, J., C. Ortiz Marrero, and W.-T. Fan. 2022. “Modeling atmospheric data and identifying dynamics Temporal data-driven modeling of air pollutants.” Journal of Cleaner Production 333. https://doi.org/10.1016/j.jclepro.2021.129863.

Hubbard, L., A. Ritzmann, J. Wahl, J. E. Shilling, C. Soderquist, D. Abrecht, and N. Smith. 2023. “Optical modeling of a radioisotope atmospheric chamber.” MRS Communications 13 (2): 256-262. https://doi.org/10.1557/s43579-023-00337-2.

Ritzmann, A. M., M. D. LaCount, M. Sassi, A. E. Johnson, and N. J. Henson. 2023. “A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphite.” Frontiers in Nuclear Engineering 2. https://doi.org/10.3389/fnuen.2023.1170424.

Grubel, K., W. S. Rosenthal, T. Autrey, N. J. Henson, K. Koh, S. Flowers, and T. A. Blake. 2023. “An experimental, computational, and uncertainty analysis study of the rates of iodoalkane trapping by DABCO in solution phase organic media.” Physical Chemistry Chemical Physics 25 (9): 6914-6926. https://doi.org/10.1039/d2cp05286e.

Additive Manufacturing

Kennedy, Z. C., D. E. Stephenson, J. F. Christ, T. R. Pope, B. W. Arey, C. A. Barrett, and M. G. Warner. 2017. “Enhanced anti-counterfeiting measures for additive manufacturing: coupling lanthanide nanomaterial chemical signatures with blockchain technology.” Journal of Materials Chemistry C 5 (37): 9570-9578. https://doi.org/10.1039/c7tc03348f.

Kennedy, Z. C., J. F. Christ, B. W. Arey, L. Zhong, and C. A. Barrett. 2019. “Tunable Porosity in Fused Filament 3D-Printed Blends of Intrinsically Porous Polymer and Thermoplastic Aliphatic Polyesters Polycaprolactone and Polylactic Acid.” ACS Applied Polymer Materials 1 (3): 482-492. https://doi.org/10.1021/acsapm.8b00172.

Battu, A. K., T. R. Pope, T. Varga, J. F. Christ, M. D. Fenn, W. S. Rosenthal, W. Kuang, M. Thomas, A. M. Arnold, M. Schram, M. G. Warner, C. A. Barrett, and Z. C. Kennedy. 2020. “Build orientation dependent microstructure in polymer laser sintering: Relationship to part performance and evolution with aging.” Additive Manufacturing 36. https://doi.org/10.1016/j.addma.2020.101464.

Luzi, F., M. Fenn, J. Christ, Z. Kennedy, T. Varga, M. S. Hughes, and C. Ortiz-Marrero. 2020. “Application of entropy and signal energy for ultrasound-based classification of three-dimensional printed polyetherketoneketone components.” Journal of the Acoustical Society of America 148 (1): 292. https://doi.org/10.1121/10.0001581.

Rosenthal, W. S., F. C. Grogan, Y. Li, E. I. Barker, J. F. Christ, T. R. Pope, A. K. Battu, T. Varga, C. A. Barrett, M. G. Warner, and A. Peles. 2020. “‘Sintering’ Models and In-Situ Experiments: Data Assimilation for Microstructure Prediction in SLS Additive Manufacturing of Nylon Components.” MRS Advances 5 (29-30): 1593-1601. https://doi.org/10.1557/adv.2020.125.

Thomas, M., M. Schram, K. Fox, J. Strube, N. S. Oblath, R. Rallo, Z. C. Kennedy, T. Varga, A. K. Battu, and C. A. Barrett. 2020. “Distributed heterogeneous compute infrastructure for the study of additive manufacturing systems.” MRS Advances 5 (29-30): 1547-1555. https://doi.org/10.1557/adv.2020.103.

Strube, J., M. Schram, S. Rustam, Z. Kennedy, and T. Varga. 2021. “Identifying build orientation of 3D‐printed materials using convolutional neural networks.” Statistical Analysis and Data Mining: The ASA Data Science Journal 14 (6): 575-582. https://doi.org/10.1002/sam.11497.

Arnold, A. M., Z. C. Kennedy, J. A. Silverstein, J. F. Ellis, and J. R. Hutchison. 2021. “Pearlescent Mica-Doped Alginate as a Stable, Vibrant Medium for Two-Dimensional and Three-Dimensional Art.” ACS Omega 6 (29): 18694-18701. https://doi.org/10.1021/acsomega.1c01453.

Functional Materials

Guo, W., M. Kanski, W. Liu, M. Golunski, Y. Zhou, Y. Wang, C. Cheng, Y. Du, Z. Postawa, W. D. Wei, and Z. Zhu. 2020. “Three-Dimensional Mass Spectrometric Imaging of Biological Structures Using a Vacuum-Compatible Microfluidic Device.” Analytical Chemistry 92 (20): 13785-13793. https://doi.org/10.1021/acs.analchem.0c02204.

Lu, Z., A. M. Chaka, and P. V. Sushko. 2020. “Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces.” Physical Review B 102 (7). https://doi.org/10.1103/PhysRevB.102.075449.

Wang, L., Z. Yang, J. Wu, M. E. Bowden, W. Yang, A. Qiao, and Y. Du. 2020. “Time- and strain-dependent nanoscale structural degradation in phase change epitaxial strontium ferrite films.” npj Materials Degradation 4 (1): 16. https://doi.org/10.1038/s41529-020-0120-3.

Zhou, Y., M. Su, X. Yu, Yanyan Zhang, Jun-Gang Wang, Xiaodi Ren, Ruiguo Cao, W. Xu, D. R. Baer, Y. Du, O. Borodin, Y. Wang, X.-L. Wang, K. Xu, Z. Xu, C. Wang, and Z. Zhu. 2020. “Real-time mass spectrometric characterization of the solid-electrolyte interphase of a lithium-ion battery.” Nature Nanotechnology 15 (3): 224-230. https://doi.org/10.1038/s41565-019-0618-4.

Kautz, E. J. 2021. “Predicting material microstructure evolution via data-driven machine learning.” Patterns 2 (7): 100285. https://doi.org/10.1016/j.patter.2021.100285.

Wang, C.-F., M. Zamkov, and P. Z. El-Khoury. 2021. “Ambient Tip-Enhanced Photoluminescence with 5 nm Spatial Resolution.” Journal of Physical Chemistry C 125 (22): 12251-12255. https://doi.org/10.1021/acs.jpcc.1c04012.

Lu, Z., M. P. Prange, and P. V. Sushko. 2021. “Tuning Electronic Properties of 2D Materials Using Metal Adsorbates: Cu at WTe₂ Edges.” Journal of Physical Chemistry Letters 12 (28): 6596-6603. https://doi.org/10.1021/acs.jpclett.1c01617.

Beck, R. A., L. Lu, P. V. Sushko, X. Xu, and X. Li. 2021. “Defect-Induced Magnetic Skyrmion in a Two-Dimensional Chromium Triiodide Monolayer.” JACS Au 1 (9): 1362-1367. https://doi.org/10.1021/jacsau.1c00142.

Lu, Z., N. P. Smith, M. P. Prange, R. A. Bunker, J. L. Orrell, and A. M. Chaka. 2021. “Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions.” Physical Review Materials 5 (8): 086002. https://doi.org/10.1103/PhysRevMaterials.5.086002.

El-Khoury, P. Z. 2021. “Tip-Enhanced Raman Scattering on Both Sides of the Schrödinger Equation.” Accounts of Chemical Research 54 (24): 4576-4583. https://doi.org/10.1021/acs.accounts.1c00597.

Akers, S., E. Kautz, A. Trevino-Gavito, M. Olszta, B. E. Matthews, L. Wang, Y. Du, and S. R. Spurgeon. 2021. “Rapid and flexible segmentation of electron microscopy data using few-shot machine learning.” npj Computational Materials 7 (1): 187. https://doi.org/10.1038/s41524-021-00652-z.

Muller, S. E., M. P. Prange, Z. Lu, W. S. Rosenthal, and J. A. Bilbrey. 2023. “An open database of computed bulk ternary transition metal dichalcogenides.” Scientific Data 10 (1): 336. https://doi.org/10.1038/s41597-023-02103-4.

Evans, P. E., Y. Wang, P. V. Sushko, and Z. Dohnalek. 2023. “Understanding palladium-tellurium cluster formation on WTe₂: From a kinetically hindered distribution to thermodynamically controlled monodispersity.” PNAS Nexus 2 (7): pgad212. https://doi.org/10.1093/pnasnexus/pgad212.

Data and Integration

Bilbrey, J. A., C. Ortiz Marrero, M. Sassi, A. M. Ritzmann, N. J. Henson, and M. Schram. 2020. “Tracking the Chemical Evolution of Iodine Species Using Recurrent Neural Networks.” ACS Omega 5 (9): 4588-4594. https://doi.org/10.1021/acsomega.9b04104.

Kautz, E. J. 2021. “Predicting material microstructure evolution via data-driven machine learning.” Patterns 2 (7): 100285. https://doi.org/10.1016/j.patter.2021.100285.

PNNL

Chemical Dynamics Initiative

CDI Publications