Publications

39. S. Kim, C. Yoon, H. S. Sim, S. Hong, “Sintering and oxidation characteristics of aluminum nanoparticles coated with hydrocarbons: A ReaxFF molecular dynamics simulation study,” Physics Letters A, 483, 129060, 2023.

38. H. Jabraoui, A. Estève, S. Hong, C. Rossi, “Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields,” Physical Chemistry Chemical Physics, 25, 11268-11277, 2023.

37. E. Kim, S. Kim, S. Hong, C. Yoon, H.J. Lee, H.S. Sim, “ReaxFF Molecular Dynamics Simulations on Supercritical Pyrolysis of JP-10 with the Suspension of Nanoengineered Fuel Additives,” 2023 American Institute of Aeronautics and Astronautics (AIAA) Aviation Forum, 2023-3789, (https://doi.org/10.2514/6.2023-3789), 2023.

36. E. Gurniak, S. Tiwari, S. Hong, A. Nakano, R. Kalia, P. Vashishta, P. Branicio “Anisotropic atomistic shock response mechanisms of aramid crystals.” The Journal of Chemical Physics, 157, 044105, 2022.

35. M. Rahman, E. Chowdhury, S. Hong, “Enhancing the Oxidation Efficiency and Corrosion Resistance of Lithium: A ReaxFF Molecular Dynamics Study,” RSC Advances, 12, 5458-5465, 2022.

34. M. Rahman, E. Chowdhury, S. Hong, “High Temperature Oxidation of Monolayer MoS2 and Its Effect on Mechanical Properties: A ReaxFF Molecular Dynamics Study,” Surfaces and Interfaces, 26, 101371, 2021.

33. M. Rahman, E. Chowdhury, S. Hong, “Nature of creep deformation in nanocrystalline cupronickel alloy: A Molecular Dynamics study,” Results in Materials, 10, 100191, 2021.


32. E. Chowdhury, M. Rahman, S. Hong, “Tensile strength and fracture mechanics of two-dimensional nanocrystalline silicon carbide,” Computational Materials Science, 197,110580, 2021.

31. M. Rahman, E. Chowdhury, D. Redwan, S. Mitra, S. Hong, “Characterization of Mechanical Properties of van der Waals Heterostructures of Stanene adsorbed on Graphene, Hexagonal Boron-Nitride and Silicon Carbides,” Physical Chemistry Chemical Physics, 23, 5244-5253, 2021.

30. A. Krishnamoorthy, A. Mishra, D. Kamal, S. Hong, K. Nomura, S. Tiwari, A. Nakano, R. K. Kalia, R. Ramprasad, P. Vashishta, “EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics,” SoftwareX, 13, 100663, 2021.

29. S. Hong, S. Tiwari, A. Krishnamoorthy, K. Nomura, C. Sheng, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, “Sulfurization of MoO3 in Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture,” The Journal of Physical Chemistry Letters, 12, 1997–2003, 2021.

28. L. Yang, S. Tiwari, S. Jo, S. Hong, A. Mishra, A. Krishnamoorthy, R. K. Kalia, A. Nakano, R. Jaramillo, P. Vashishta, “Unveiling Oxidation Mechanism of Bulk ZrS2,” MRS Advances, https://doi.org/10.1557/s43580-021-00007-2, 2021.

27. M. Rahman, E. Chowdhury, D. Redwan, S. Hong, “Computational Characterization of Thermal and Mechanical Properties of Single and Bilayer Germanene Nanoribbons,” Computational Materials Science, 190, 110272, 2021.

26. S. Jo, A. Singh, L. Yang, S. Tiwari, S. Hong, A. Krishnamoorthy, M. Sales, S. Oliver, J. Fox, R. L. Cavalero, D. W. Snyder, P. M. Vora, S. J. McDonnell, P. Vashishta, R. K. Kalia, A. Nakano, R. Jaramillo, “Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2−x and MoS2 Crystals”, Nano Letters, 20, 8592–8599, 2020.

25. H. Sim, R. Yetter, S. Hong, A. C. T. van Duin, D. Dabbs, I. Aksay, “Experimental and Theoretical Investigation of Enhanced Fuel Decomposition in the Presence of Colloidal Functionalized Graphene Sheet-Supported Platinum Nanoparticles.” ACS Applied Energy Materials, 3, 7637-7648, 2020.

24. S. Huang*, S. Hong*, Y. Su, Y. Jiang, S. Fukushima, T. Gill, N. Yilmaz, S. Tiwari, K. Nomura, R. Kalia, A. Nakano, F. Shimojo, P. Vashishta, M. Chen, X. Zheng, “Enhancing Combustion Performance of Nano-Al/PVDF Composites with β-PVDF,” Combustion and Flame, 219, 467-477,2020.

23. H. Sim, R. Yetter, S. Hong, A. C. T. van Duin, D. Dabbs, I. Aksay, “Functionalized Graphene Sheet as a Dispersible Fuel Additive for Catalytic Decomposition of Methylcyclohexane.” Combustion and Flame, 217, 212-221, 2020.

22. A. Krishnamoorthy, P. Rajak, S. Hong, K. Nomura, S. Tiwari, R. K. Kalia, A. Nakano, P. Vashishta, “Reactive molecular dynamics simulations and machine learning.” Journal of Physics: Conference Series, 1461, 012182, 2020.

21. S. Hong, “Quantum molecular dynamics simulations of chemical vapor deposition synthesis of MoS2 crystal assisted by H2 partial pressures,” 2D Photonic Materials and Devices III, 11282, 1128215, 2020.

20. Y. Jiang*, S. Deng*, S. Hong*, S. Tiwari, H. Chen, K. Nomura, R. Kalia, A. Nakano, P. Vashishta, M. Zachariah, X. Zheng, "Synergistically Chemical and Thermal Coupling between Graphene Oxide and Graphene Fluoride for Enhancing Aluminum Combustion," ACS Applied Materials and Interfaces,12, 7451-7458, 2020.

19. S. Hong, K. Nomura, A. Krishnamoorthy, P. Rajak, C. Sheng, R. K. Kalia, A. Nakano, P. Vashishta, “Machine Learning-Assisted Computational Defect Healing in Layered Materials,” The Journal of Physical Chemistry Letters, 10, 2739-2744, 2019.

18. A. Mishra, N. Baradwaj, L. Bassman, B. K. Horton, S. Tiwari, S. Hong, A. Krishnamoorthy, E. Moen, P. Rajak, R. Kalia, A. Nakano, K. Nomura, F. Shimojo, P. Vashishta, “Materials Genome Software Courseware: Scalable Parallel Simulation, Visualization and Machine Learning,” Proceedings of the International Conference on Scientific Computing (CSC), 2019.

17. Y. Jiang*, S. Deng*, S. Hong*, J. Zhao, S. Huang, C. Wu, J. L. Gottfried, K. Nomura, Y. Li, S. Tiwari, R. K. Kalia, P. Vashishta, A. Nakano, X. Zheng, “Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites,” ACS Nano, 12, 11366-11375, 2018.

16.C. Sheng*, S. Hong*, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta," Role of H transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study,” The Journal of Physical Chemistry Letters, 9, 6517-6523, 2018. (Selected as Journal’s supplementary cover)

15. K. Liu, S. Tiwari, C. Sheng, A. Krishnamoorthy, S. Hong, P. Rajak, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, M. Kunaseth, S. Naserifar, W. A. Goddard, Y. Lou, N. A. Romero, “Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials,” the 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems, 2018.

14. A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta," Multiobjective genetic training and uncertainty quantification of reactive force fields,” Nature npj Computational Materials, 5, 42, 2018.

13. D. E. Yilmaz, R. Lofti, C. Ashraf, S. Hong, A. C. T. van Duin, “Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept,” The Journal of Physical Chemistry C, 122, 11911-11917, 2018.

12. S. Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. C. Tiwari, K. Nomura, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, “Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations,” The Journal of Physical Chemistry C, 122, 7494-7504, 2018.

11. S. Hong, A. Krishnamoorthy, C. Sheng, R. K. Kalia, A. Nakano, P. Vashishta, “A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS2 Layers by Chemical Vapor Deposition,” MRS Advances, 3, 307-311, 2018.

10. M. Misawa, S. C. Tiwari, S. Hong, A. Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, “Reactivity of Sulfur Molecules on MoO3 (010) Surface,” The Journal of Physical Chemistry Letters, 8, 6206-6210, 2017.

9. S. Hong*, A. Krishnamoorthy*, P. Rajak, S. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, “Computational synthesis of MoS2 layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 surfaces,” Nano Letters, 17, 4866-4872, 2017.

8. Y. Zheng*, S. Hong*, G. Psofogiannakis, G. B. Rayner, S. Datta, A. C. T. van Duin, R. Engel-Herbert, "Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition," ACS Applied Materials & Interfaces, 9, 15848-15856, 2017.

7. S. Hong and A. C. T. van Duin, "Atomistic-scale Analysis of Carbon Coating and its Effects on the Oxidation of Aluminum Nanoparticles by ReaxFF Molecular Dynamics Simulations," The Journal of Physical Chemistry C, 120, 9464 – 9474, 2016.

6. T. Senftle, S. Hong, M. Islam, Y. Zheng, Y. Shin, C. Junkermeier, R. Engel-Herbert, M. J. Janik, H. M. Aktulga, T. Verstraelen, A. Grama, A. C. T. van Duin, "The ReaxFF Reactive Force-field: Development, Applications, and Future Directions," Nature npj Computational Materials, 2, 15011, 2016.

5. S. Hong and A. C. T. van Duin, "Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field," The Journal of Physical Chemistry C, 119, 17876 – 17886, 2015.

4. S. Hong, Y.-T. Kang, C. Kleinstreuer, J. Koo, "Impact analysis of natural convection on thermal conductivity measurements of nanofluids using the transient hot-wire method," International Journal of Heat and Mass Transfer, 54, 3448 – 3456, 2011.

3. W.-H. Lee, C.-K. Rhee, J. Koo, J. Lee, S. P. Jang, S. U. Choi, K.-W. Lee, H.-Y. Bae, G.-J. Lee, C.-K. Kim, S. Hong, Y. Kwon, D. Kim, S. H. Kim, K. S. Hwang, H. J. Kim, H. J. Ha, S.-H. Lee, C. J. Choi, J.-H. Lee, "Round-robin test on thermal conductivity measurement of ZnO nanofluids and comparison of experimental results with theoretical bounds," Nanoscale research letters, 6, 1 – 11, 2011.

2. J. Koo, H. So, S. Hong, H. Hong, "Effects of wallboard design parameters on the thermal storage in buildings," Energy and Buildings, 43, 1947 – 1951, 2011.

1. S. Hong, J.-Y. Jung, Y. T. Kang, J. Koo, "Parametric study on transient hot-wire method to measure nanofluid conductivities," International Journal of Air-Conditioning and Refrigeration,” 18, 191 – 199, 2010.


42. S. Hong, S.Y. Kim, H.S. Sim, “Atomic-scale Fracture Modeling in Lithium disilicate Glass-Ceramics by Reactive Molecular Dynamics, APS March 2023, Las Vegas, NV, Mar. 2023.

41. J. Hwang, S. Hong, “Molecular Dynamic Simulation Incorporated with Science Pedagogy to Improve Undergraduate Students ‘Authentic Engineering Problem-Solving Skills,” APS March 2023, Las Vegas, NV, Mar. 2023.

40. J. Ceja#, S. Hong, C.M. Yoon, H. S. Sim, “Computational Combustion of Aluminum Nanoparticles with Hydrocarbon Coatings by Reactive Molecular Dynamics Simulations,” APS March 2023, Las Vegas, NV, Mar. 2023.

39. J. Hwang, S. Hong, “Using Guided Inquiry Instruction and Computational Modeling and Simulation Skills to Improve Community-Based Engineering Problem-Solving Skills for Undergraduate Students at Hispanic Serving Institution,” ACS Spring 2023, Indianapolis, IN & Hybrid, March 2023.

38. J. Ceja#, S. Hong, “Effects of surface coating on energetic performance of metal nanoparticles: A reactive molecular dynamics study,” ACS Spring 2022, San Diego, CA, Mar. 2022.

37. J. Hwang, J. Taylor, S. Hong “Virtual reality in teaching chemistry for high school students with leaning disability,” ACS Spring 2022, San Diego, CA, Mar. 2022.

36. E. Gurniak, S. Tiwari, S. Hong, A. Nakano, R. Kalia, P. Vashishta, P. Branicio “Molecular and Nanoscale Anisotropic Shock Response Mechanisms of Aramid Fibers.” APS March Meeting 2022, Chicago, IL, Mar. 2022.

35. L. Yang, S. Tiwari, S. Jo, S. Hong, A. Mishra, A. Krishnamoorthy, R. K. Kalia, A. Nakano, R. Jaramillo, P. Vashishta, “Pressure-dependent layer-by-layer oxidation of ZrS2 (001) surface,” APS March Meeting 2022, Chicago, IL, Mar. 2022.

34. J. Ceja#, S. Hong, “Computational Design of Multifunctional Metamaterials for the Improved Combustion Performance,” 2021 MRS Fall Meeting & Exhibit, Virtual, Dec. 2021.

33. S. Hong, J. Hwang, J. Taylor, “Intro to Virtual Reality in Teaching Chemistry for High School Students with LD,” 43rd International Conferences on Learning Disabilities, Las Vegas, NV, Oct. 2021.

32. R. Esparza#, S. Hong, “Computational Modeling of Antimicrobial Materials using Zinc Oxide Nanoparticles,” 2021 Virtual MRS Spring Meeting & Exhibit, Virtual, April. 2021.

31. S. Hong, R. Esparza#, “Enhanced Combustion Performance of Functional Metal Nanoparticle Materials,” 2021 Virtual MRS Spring Meeting & Exhibit, Virtual, April. 2021.

30. R. Esparza#, S. Hong, “Reactive molecular dynamics simulations of the antibacterial behaviors of zinc oxide nanoparticles for biological applications,” ACS Spring 2021, Virtual, April. 2021.

29. S. Hong, R. Esparza#, “Reactive molecular dynamics simulations of the thermal behaviors of hydrocarbon-coated aluminum nanoparticles,” ACS Spring 2021, Virtual, April. 2021.

28. R. Esparza#, S. Hong, “Antibacterial Behaviors of Escherichia Coli Promoted by the Addition of Zinc Oxide Nanoparticles: A ReaxFF Molecular Dynamics Study,” APS March Meeting 2021, Virtual, Mar. 2021.

27. S. Hong, R. Esparza#, “Atomic-scale Modeling and Simulations of the Combustion Performance of Aluminum Nanoparticles enhanced by Hydrocarbon Coatings,” APS March Meeting 2021, Virtual, Mar. 2021.

26. S. Hong, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, “Computational Synthesis of MoS2 layers assisted by H2S Precursors,” APS March Meeting 2021, Virtual, Mar. 2021.

25. S. Hong, A. Krishnamoorthy, S. Tiwari, R. K. Kalia, A. Nakano, P. Vashishta, “Computational Synthesis of Atomically thin MoS2 Layer by MoO3 Reactants and H2S-H2 Precursors: A Quantum Molecular Dynamics Study,” APS March Meeting 2021, Virtual, Mar. 2021.

24. R. Esparza#, S. Hong, “Atomistic Modeling and Simulations of the Antibacterial Behavior of Zinc Oxide Nanoparticles for Biotechnological Applications,’ 33rd CSU Annual Biotechnology Symposium, Virtual, Jan. 2021.

23. R. Esparza#, S. Hong, “Computational Synthesis of Novel Energetic Metamaterials using Metal Nanoparticles and Hydrocarbon Precursors for Combustion Applications.” 2020 Virtual MRS Spring/Fall Meeting & Exhibit, Virtual, Dec. 2020.

22. R. Parlier#, A. Martinez#, S. Hong, “Computational Design of Energetic Metamaterials using Graphene-Supported Aluminum Nanoparticles: A ReaxFF Molecular Dynamics Study.” 2020 Virtual MRS Spring/Fall Meeting & Exhibit, Virtual, Dec. 2020.

21. S. Hong, R. Esparza#, “Thermal Behaviors of hydrocarbon-Coated Aluminum Nanoparticles as a Multifunctional Metamaterial in Combustion applications: A ReaxFF Molecular Dynamics Study.” 2020 Virtual MRS Spring/Fall Meeting & Exhibit, Virtual, Dec. 2020.

20. S. Hong, “Chemical Vapor Deposition Synthesis of MoS2 Crystal Assisted by H2S/H2 Precursors—A Quantum Molecular Dynamics Study.” 2020 Virtual MRS Spring/Fall Meeting & Exhibit, going virtual, Dec. 2020.

19. P. Branicio, S. Tiwari, S. Hong, D. Shebib, R. Kalia, A. Nakano, P. Vashishta, “Shock-induced paracrystallinity in PPTA.” APS March Meeting 2020, Denver, CO, Mar. 2020.

18. S. Hong, “Quantum Molecular Dynamics Simulations of chemical vapor deposition synthesis of MoS2 crystal assisted by H2 partial pressures.” 2020 SPIE Photonic West, CA, Feb. 2020.

17. A. Krishnamoorthy, P. Rajak, S. Hong, K. Nomura, R. Kalia, A. Nakano, P. Vashishta, “Machine Learning of Reaction Pathways in Chemical Vapor Deposition for Directed Synthesis of Two-Dimensional Chlcogenides.” 2019 MRS Fall Meeting & Exhibit, Boston, MA, Nov. 2019.

16. S. Hong, K. Nomura, R. Kalia, A. Nakano, P. Vashishta, “Chemical Vapor Deposition Synthesis of a High-quality MoS2 Layer by H2S/H2 mixture: A Reactive Molecular Dynamics Study.” 2019 MRS Fall Meeting & Exhibit, Boston, MA, Nov. 2019.

15. S. Hong, R. Ma, K. Nomura, R. Kalia, A. Nakano, P. Vashishta, “Effect of Different Types of Sulfur Precursors on Chemical Vapor Deposition Synthesis of MoS2 layers: A Reactive Molecular Dynamics Study,” APS March Meeting 2019, Boston, MA, Mar. 2019.

14. S. Tiwari, S. Hong, P. Branicio, R. Kalia, A. Nakano, P. Vashishta, “A Hierarchal Approach to Understand Kevlar Using Quantum and Classical Molecular Dynamics,” 2018 MRS Fall Meeting & Exhibit, Boston, MA, Nov. 2018.

13. S. Hong, C. Sheng, R. Kalia, A. Nakano, P. Vashishta, “Computational Synthesis of MoS2 Layer by the Direct Sulfidation of MoO3 Surfaces: A Reactive Molecular Dynamics Study,” APS March Meeting 2018, Los Angeles, CA, Mar. 2018.

12. A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. Kalia, A. Nakano, P. Vashishta, “In Situ Multiobjective Genetic-Algorithm Workflow for Training and Uncertainty Quantification of Reactive Molecular-Dynamics Force Fields,” APS March Meeting 2018, Los Angeles, CA, Mar. 2018.

11. C. Sheng, S. Hong, A. Nakano, R. Kalia, P. Vashishta, “Roles of Hydrogen Partial Pressure in Controlled Sulfidation and Nucleation Process of Molybdenum Oxide,” APS March Meeting 2018, Los Angeles, CA, Mar. 2018.

10. S. Tiwari, S. Hong, P. Branicio, R. Kalia, A. Nakano, P. Vashishta, “Shock-induced Para-crystallinity in PPTA,” APS March Meeting 2018, Los Angeles, CA, Mar. 2018.

9. S. Hong, A. Krishnamoorthy, C. Sheng, P. Rajak, S. Tiwari, A. Mishra, R. K. Kalia, A. Nakano, P. Vashishta, “Understanding chemical vapor deposition (CVD) growth of MoS2 layers by ReaxFF-molecular dynamics simulations,” APS March Meeting 2017, New Orleans, LA, Mar. 2017.

8. Y. Zheng, S. Hong, G. Psofogiannakis, B. Rayner, S. Datta, A. C. T. van Duin, R. Engel-Herbert, " The role of surface chemistry for the nucleation of Al2O3 on Ge(100) in atomic layer deposition," 47th IEEE Semiconductor Interface Specialists Conference, San Diego, CA, Dec. 2016.

7. S. Hong and A. C. T. van Duin, " Effects of Carbon Coating on Aggregation and Oxidation Kinetics of Aluminum Nanoparticles: A ReaxFF Molecular Dynamics Study," CERS 2016, University Park, PA, Apr. 2016.

6. S. Hong, R. Yetter, A. C. T. van Duin, "Theoretical Investigation of the Thermal Oxidation of Carbon-coated Aluminum Nanoparticles using the ReaxFF Reactive Force Field," 2015 AIChE annual meeting, Salt Lake City, UT, Nov. 2015.

5. S. Hong, R. Yetter, A. C. T. van Duin, "Atomistic-scale Investigation of Growth Kinetics of the Carbon Coating on Aluminum Nanoparticles using the ReaxFF Reactive Force Field," Materials Day, University Park, PA, Oct. 2015.

4. Y. Zheng, S. Hong, B. Rayner, S. Datta, A. C. T. van Duin, R. Engel-Herbert, "The Effect of Surface Chemistry on ALD Nucleation: In-situ Monitoring and Kinetic Modeling on Ge Surface," The 15th International Conference on Atomic Layer Deposition, Portland, OR, Jun. 2015.

3. Y. Zheng, S. Hong, B. Rayner, S. Datta, A. C. T. van Duin, R. Engel-Herbert, "In-Situ Probing and Modeling Atomic Layer Deposition Processes on Ge Surface," APS March Meeting 2015, San Antonio, TX. Mar. 2015.

2. S. Hong, J.-Y. Jung, Y. T. Kang, J. Koo, "The effects of natural convection and temperature dependence on the thermal conductivity measurement using Transient Hot-wire method," Society of Air-Conditioning and Refrigerating Engineers of Korea (SAREK), Korea, Jun. 2010.

1. S. Hong, J.-Y. Jung, Y. T. Kang, J. Koo, "Effect of Equipment and Operation Parameters on Thermal conductivity Measurement using Transient Hot-wire Method," Korean Society of Mechanical Engineers (KSME), Korea, May. 2010.