Publications

Scholarly Publications Facilitated by ORCA

• S.-Y. Liu, C. Zhang, H. Zhang, W. Gong, S. Liu, D. Li, Y. Li, Y. Li, S. Wang, High-entropy metallic ceramics with quaternary MAX phases: Stability and mechanical properties of (Me10.25Me20.25Me30.25Me40.25)2AlC (under review).
• Y. Li, D. McCoy, J. Bordonaro, J.W. Simonson, S.-Y. Liu, S. Wang, High ionic conductivity materials Li3YBr6 and Li3LaBr6 for solid-state batteries: first-principles calculations, Journal of Physics: Condensed Matter 36, 445702 (2024). DOI: 10.1088/1361-648X/ad68b4
• H. Zhang, S.-Y. Liu, S. Liu, D.-J Li, Y. Liu, S. Wang, First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides, Journal of Physics: Condensed Matter 36, 135403 (2024). DOI: 10.1088/1361-648X/ad15c6
• S.-Y. Liu, L. Qin, H. Zhang, C. Liu, S. Liu, D.-J. Li, T. Yadav, D. Shah, S. Wang, High throughput first-principles mixing thermodynamics design of superhard high-entropy diborides, Ceramics International 50, 17977-17987 (2024). https://doi.org/10.1016/j.ceramint.2024.02.287
• Y. Li, L.G. McKinney, Y. He, S.-Y. Liu, S. Wang, First-principles investigation of stable lead-free halide perovskite materials CsSnClxBryI3-x-y for solar cell applications, Journal of Physics: Condensed Matter 35, 435501 (2023). DOI: 10.1088/1361-648X/ace8e0
• D. Shah, S. Wang, Reaction of dimethyl ether and hydrogen production on β-Mo2C: quantum-mechanical calculations, 27th Annual TU Student Research Colloquium, April 2024, The University of Tulsa.
• T. Yadav, S. Wang, A first-principles study of defects in garnet type solid state electrolyte Li7La3Zr2O12, The American Physical Society March Meeting 2024, March 3–8, 2024. Minneapolis, MN & Virtual.
• D. Shah, S. Wang, Methane adsorption on β-Mo2C (100): A periodic DFT study for catalytic applications, 26th Annual TU Student Research Colloquium, March 2023, The University of Tulsa.
• T. Yadav, S. Wang, First-principles calculations of garnet-type solid electrolyte Li7La3Zr2O12, 26th Annual TU Student Research Colloquium, March 2023, The University of Tulsa.
• S. Wang, Biomass conversion over metal catalysis: Ab initio quantum-mechanical studies, Society of Physics Students, The University of Tulsa. October 9, 2020. Invited talk.
• Y. Lee, A.S.I.D. Lang, D. Cai, S.R. Wheat. The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA. 2024. ArXiv: https://arxiv.org/pdf/2405.00949
• P. Zhu, S. Thapa, H. Zhu, S. Wheat, Y. Yue, D. Venugopal. Composition Engineering of Lead-Free Double Perovskites towards Efficient Warm White Light Emission for Health and Well-Being. Journal of Alloys and Compounds. 2023 Jun 3:170836. https://doi.org/10.1016/j.jallcom.2023.170836
• W.E. Acree, Jr. and A.S.I.D. Lang. Reichardt’s Dye-Based Solvent Polarity and Abraham Solvent Parameters: Examining Correlations and Predictive Modeling. Liquids, 3(3), 303-313. 2 August 2023. https://doi.org/10.3390/liquids3030020
• A.S.I.D. Lang, W-K. Chong, and J.H.R. Wörner. Fine-Tuning ChemBERTa-2 for Aqueous Solubility Prediction. Annals of Chemical Science Research. Volume 4, Issue 1,
  19 May 2023. https://doi.org/10.31031/ACSR.2023.04.000578
• C. Arman, K. Balci, Y. Akkaya, S. Akyuz, T. Reaves-Mckee, A. H. Frankamd, J.T. Coates, W.B. Collier, G. Ritzhaupt, C.E. Klehm, P. Desman. The effects of conformation and intermolecular hydrogen bonding on the structure and IR spectra of flutamide; a study based on the matrix isolation technique, ab initio and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 292, 5 May 2023, 122417. https://doi.org/10.1016/j.saa.2023.122417.
• M.M. Othayq, F.S. Bilal, T.A. Sedrez, S, Numerical and experimental investigations of the effect of distance between two elbows in series in gas-solid flows on solid particle erosion, in: Proc. ASME Fluid Eng. Div. Summer Meet. FEDSM, Toronto, Ontario, Canada, 2022: pp. 1–11.
• M.M. Othayq, F.S. Bilal, T.A. Sedrez, S.A. Shirazi, Experimental and Numerical Assessments on Solid Particle Erosion in Upward Vertical-Horizontal and Horizontal-Vertical Downward Elbows for Multiphase and Gas-Sand Flows, Waer. (2023) 1–36 (Accpeted submission - not available online yet).
• M.M. Othayq, F.S. Bilal, F. Darihaki, R.E. Vieira, S. Karimi, S.A. Shiraizi, Experimental and Numerical Studies on the Influence of Particle Sizes on Erosion of Elbows in Series in Gas-Solid and Multiphase Flow Conditions, in: AMPP, Denver, Colorado, March 19-23, 2023. (Accepted submission - not available online yet).
• Darihaki, F., 2022. Solid Particle Erosion Modeling and Erosion Assessment for Large Diameter Elbows, Gradual Contractions, and Expansions Under Gas-Dominated Flow Conditions (Doctoral dissertation, The University of Tulsa).
• Doughan, D., Lavey, T., Medcalf, A., and Ummel, J. “Solvent Effect on the Unimolecular Dissociation Dynamics of the Tert-Butyl Iodide Potential Energy Surface: An ab Initio Study on Distributed High-Performance Parallel Computing Clusters” 2022 Oklahoma Research Day; (March 2022 – Lawton, OK – Poster Presentation)
• Doughan, D., Lavey, T., Medcalf, A., and Ummel, J. “Ab initio Investigation of the ​Solvent-Facilitated Unimolecular Dissociation Dynamics of the Tert-Butyl Iodide Potential Energy Surface Using High-Performance Parallel Computing​” Fall 2022 American Chemical Society National Meeting (August 2022 – Chicago, IL – Oral Presentation)
• G. Haider, M. Othayq, J. Zhang, R.E. Vieira, S.A. Shirazi, "Effect of particle size on erosion measurements and predictions in annular flow for an elbow", Wear, Volume 476, 2021, 203579, ISSN 0043-1648, https://doi.org/10.1016/j.wear.2020.203579.
• M. Othayq, G. Haider, R.E. Vieira, S.A. Shirazi, "Effect of distance between two elbows in series on erosion for gas dominated conditions", Wear, Volume 476, 2021, 203618,
  ISSN 0043-1648, https://doi.org/10.1016/j.wear.2021.203618.
• Othayq, M, Haider, G, Vieira, RE, & Shirazi, SA. "Experimental Study of the Effect of Particle Size on Erosion of Elbows in Series for Annular Gas-Liquid Flows." Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting. Volume 3: Fluid Mechanics; Micro and Nano Fluid Dynamics; Multiphase Flow. Virtual, Online. August 10–12, 2021. V003T08A004. ASME. https://doi.org/10.1115/FEDSM2021-64375
• Haider, G, Othayq, M, & Shirazi, SA. "Experimental and Numerical Investigation of Small Particle Erosion in Gas Dominated Multiphase Flow." Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting. Volume 3: Fluid Mechanics; Micro and Nano Fluid Dynamics; Multiphase Flow. Virtual, Online. August 10–12, 2021. V003T08A025. ASME. https://doi.org/10.1115/FEDSM2021-64371.
• S.-Y. Liu, S. Zhang, S. Liu, D.-J. Li, Z. Niu, Y. Li, S. Wang, Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics, Journal of the European Ceramic Society 42, 3089-3098 (2022).
• Y. Li, L.G. McKinney, Y. He, S.-Y. Liu, S. Wang, First-principles investigation of stable lead-free halide perovskite materials CsSnClxBryI3-x-y for solar cell applications, Materials Today Communications (under review).
• S.-Y. Liu, C. Liu, S. Zhang, S. Liu, D.-J. Li, Y. Li, S. Wang, Phase diagram and mechanical properties of quaternary high-entropy metal diborides: First-principles calculations and thermodynamics, Journal of Applied Physics 131, 075105 (2022).
• S.-Y. Liu, M. Sun, S. Zhang, S. Liu, D.-J. Li, Z. Niu, Y. Li, S. Wang, First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells, Applied Physics Letters 118, 141903 (2021).
• S.-Y. Liu, S. Zhang, S. Liu, D.-J. Li, Y. Li, S. Wang, Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles, Journal of the European Ceramic Society 41, 6267 (2021).
• S.-Y. Liu, S. Liu, S. Liu, D.-J. Li, D. Shah, R. Leng, S. Wang, Phase transitions and superconductivity of iron-based superconductors from first-principles, Physics Letters A 384, 126345 (2020).
• R. Leng, Piezoelectricity and interfacial structure of PZT/ZnO heterostructure, Ph.D. dissertation, The University of Tulsa (2021).
• Darihaki, F., Zhang, J., Vieira, R. E., Shirazi, S. A. (2021). The near-wall treatment for solid particle erosion calculations with CFD under gas and liquid flow conditions in elbows. Advanced Powder Technology.
• Darihaki, F., Zhang, J., Shirazi, S. A. Application of Scale-Resolving Simulations and Hybrid Models for Contraction-Expansion Pipe Flows. In Fluids Engineering Division Summer Meeting 2021 Aug 10 (Vol. 85284, p. V001T02A026). American Society of Mechanical Engineers.
• Darihaki, F., Fallah Shojaie, E., Zhang, J., Shirazi, S. A., A Combined CFD-Mechanistic Approach for Predicting Solid Particle Erosion in Annular Flow in Pipe Fittings and Elbows, In ASME 2020 Fluids Engineering Division Summer Meeting, July 12-16, 2020, Orlando, Florida, USA.
• Darihaki, F., Zhang, J., Shirazi, S. A., McLaury, B. S., (2022). A novel trajectory-based mechanistic model 1 for predicting solid particle erosion in elbows. Submitted to Journal of Energy Resources Technology.
• SEDREZ, T. A.; SHIRAZI, S.A.. 2021. Erosion evaluation of elbows in series with different configurations. Wear, 203683, 2021.
• SEDREZ, T. A.; SHIRAZI, S.A.. 2020. Erosion of Elbows in Series for Liquid-dominated Multiphase Flows: a CFD and Experimental Analysis. Multiphase Science and Technology, v.32, 1-23, 2020.
• SEDREZ, T. A.; SHIRAZI, S. A.. 2019. Experiments and CFD simulations of erosion of a 90° elbow in liquid-dominated liquid-solid and dispersed-bubble-solid flows. Wear., v.426-427, 570-580, 2019.
• SEDREZ, T.A.; SHIRAZI, S. A.. 2020. Sand particle concentration distribution inside vertical pipes: A CFD and experimental analysis. In Proceedings of the ASME Fluids Engineering Division Summer Meeting, Orlando, USA 2020.
• SEDREZ, T. A.; SHIRAZI, S. A.. 2019. Erosion in elbows in series for liquid-dominated multiphase flows: a CFD and experimental analysis. In Proceedings of the 10th International Conference on Multiphase Flows, Rio de Janeiro, Brazil 2019.