Multi-scale Computational Modeling

Machine Learning

Special Glass Materials

Structure-property Relationship of Materials

2006.09--2010.06    Chemical Engineering and Technology    Ningbo University of Technology, China    B. E.

2011.08--2017.12    Materials Science and Engineering          University of North Texas, USA                   Ph. D.

   

2018.01--2021.02   Department of Materials Science and Engineering   UNT   Postdoc

2021.05--2021.12   Shanghai Institute of Optics and Fine Mechanics     CAS    Associate Professor

2022.01--Current    Shanghai Institute of Optics and Fine Mechanics     CAS    Professor

   

1. Lu Deng and Jincheng Du^*. Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses. Journal of Non-Crystalline Solids, 2016, 453: 177–94.

2. Lu Deng, Katsuaki Miyatani, Shin Ichi Amma, Michinori Suehara, Madoka Ono, Yuichi Yamamoto, Shingo Urata and Jincheng Du^*. Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations. Journal of Physical Chemistry C, 2019, 123(35): 21538–47.

3. Lu Deng and Jincheng Du^*. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. Journal of the American Ceramic Society, 2019, 102(5): 2482–505.

4. Lu Deng, Shingo Urata, Yasuyuki Takimoto, Tatsuya Miyajima, Seung Ho Hahn, Adri C.T. van Duin and Jincheng Du^*. Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations. Journal of the American Ceramic Society, 2020, 103(3): 1600–14.

5. Lu Deng and Jincheng Du^*. Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations. Journal of Chemical Physics, 2018, 148(2):024504.

6. Lu Deng, Katsuaki Miyatani, Michinori Suehara, Shin ichi Amma, Madoka Ono, Shingo Urata and Jincheng Du^*. Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses. npj Materials Degradation, 2021, 5(1): 15.

7. Lu Deng, Xiaonan Lu, John D. Vienna, Jincheng Du^*. Structures of vanadium-containing silicate and borosilicate glasses: vanadium potential development and MD simulations. Journal of Non-Crystalline Solids, 2022, 575: 121223.

8. Xiaonan Lu, Lu Deng, Sarah A. Saslow, Hongshen Liu, Chris J. Benmore, Benjamin P. Parruzot, Joelle T. Reiser, Seong H. Kim, Joseph V. Ryan, John D. Vienna, Jincheng Du^*. Vanadium oxidation states and structural role in aluminoborosilicate glasses: An integrated experimental and molecular dynamics simulation study. The Journal of Physical Chemistry B, 2021, 125(44):12365-12377.

9. Xiaonan Lu, Lu Deng, Jincheng Du and John D. Vienna^*. Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning. Journal of Non-Crystalline Solids, 2021, 553(October 2020): 120490.

10. Manzila Islam Tuheen, Lu Deng and Jincheng Du^*. A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses. Journal of Non-Crystalline Solids, 2021, 553(July 2020): 120413.

11. Xiaonan Lu, Lu Deng, Stéphane Gin and Jincheng Du^*. Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO₂-Containing Soda-Lime Borosilicate Glasses. Journal of Physical Chemistry B, 2019, 123(6): 1412–22.

12. Xiaonan Lu, Lu Deng and Jincheng Du^*. Effect of ZrO₂ on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids, 2018, 491(April): 141–50.

13. Xiaonan Lu, Lu Deng, Sebastien Kerisit and Jincheng Du^*. Structural role of ZrO₂ and its impact on properties of boroaluminosilicate nuclear waste glasses. npj Materials Degradation, 2018, 2(1): 19.

14. Xiaonan Lu, Lu Deng, Caitlin Huntley, Mengguo Ren, Po Hsuen Kuo, Ty Thomas, Jonathan Chen and Jincheng Du^*. Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study. Journal of Physical Chemistry B, 2018, 122(9): 2564–77.

15. Mengguo Ren, Lu Deng and Jincheng Du^*. Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids, 2017, 476(May): 87–94.

16.  Mengguo Ren, Lu Deng and Jincheng Du^*. Surface structures of sodium borosilicate glasses from molecular dynamics simulations. Journal of the American Ceramic Society, 2017, 100(6): 2516–24.

17. Xiaonan Lu, Lu Deng, Po Hsuen Kuo, Mengguo Ren, Ian Buterbaugh and Jincheng Du^*. Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses. Journal of Materials Science, 2017, 52(15): 8793–811.

18. J.M. Rimsza, Lu Deng and Jincheng Du^*. Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF). Journal of Non-Crystalline Solids, 2016, 431: 103–11.

19. Takahiro Ohkubo^*, Shingo Urata, Yutaka Imamura, Taketoshi Taniguchi, Nanae Ishioka, Masamichi Tanida, Eiji Tsuchida, Lu Deng and Jincheng Du. Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations. Journal of Physical Chemistry C, 2021, 125(15): 8080–9.

20. Jincheng Du^*, Xiaonan Lu, Stéphane Gin, Jean Marc Delaye, Lu Deng, Melanie Taron, Nicolas Bisbrouck, Mathieu Bauchy and John D. Vienna. Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations. Journal of the American Ceramic Society, 2021, 104(9): 1–14.

21. Xiaonan Lu, Joelle T. Reiser^*, Benjamin Parruzot, Lu Deng, Igor M. Gussev, Jörg C. Neuefeind, Trent R. Graham, Hongshen Liu, Joseph V. Ryan, Seong H. Kim, Nancy Washton, Maik Lang, Jincheng Du and John D. Vienna^*. Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure. Journal of the American Ceramic Society, 2021, 104(1): 183–207.

22. Stéphane Gin^*, Mengyi Wang, Nicolas Bisbrouck, Mélanie Taron, Xiaonan Lu, Lu Deng, Frédéric Angeli, Thibault Charpentier, Jean-Marc Delaye, Jincheng Du and Mathieu Bauchy. Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses? npj Materials Degradation, 2020, 4(1): 6.

23. Daniel E. Perea^*, Daniel K. Schreiber^*, Joseph V. Ryan, Mark G. Wirth, Lu Deng, Xiaonan Lu, Jincheng Du and John D. Vienna. Tomographic mapping of the nanoscale water-filled pore structure in corroded borosilicate glass. npj Materials Degradation, 2020, 4(1): 8.

24. Mariagrazia Fortino, Alessandro Berselli, Nicholas Stone-Weiss, Lu Deng, Ashutosh Goel, Jincheng Du and Alfonso Pedone^*. Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations. Journal of the American Ceramic Society, 2019, 102(12): 7225–43.

25. Xiaonan Lu, Mengguo Ren, Lu Deng, Chris J. Benmore and Jincheng Du^*. Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations. Journal of Nuclear Materials, 2019, 515: 284–93.

26. Mengguo Ren, Xiaonan Lu, Lu Deng, Po-Hsuen Hsuen Kuo and Jincheng Du^*. B₂O₃/SiO₂ substitution effect on structure and properties of Na₂O-CaO-SrO-P₂O₅-SiO₂ bioactive glasses from molecular dynamics simulations. Physical Chemistry Chemical Physics, 2018, 20(20): 14090–104.

27. Seung Ho Hahn, Jessica Rimsza, Louise Criscenti, Wei Sun, Lu Deng, Jincheng Du, Tao Liang, Susan B. Sinnott and Adri C.T. Van Duin^*. Development of a ReaxFF Reactive Force Field for NaSiO_x/Water Systems and Its Application to Sodium and Proton Self-Diffusion. Journal of Physical Chemistry C, 2018, 122(34): 19613–24.

28. Marie Collin, Maxime Fournier, Pierre Frugier, Thibault Charpentier, Mélanie Moskura, Lu Deng, Mengguo Ren, Jincheng Du and Stéphane Gin^*. Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions. npj Materials Degradation, 2018, 2(1): 4.

29. Joshua D. Barclay, Oseoghaghare Okobiah, Lu Deng, Tina Sengphanlaya, Jincheng Du and R.F. Reidy^*. High temperature water as a clean and etch of low-k and SiO₂ films. Microelectronic Engineering, 2018, 196(June 2017): 54–8.

Multi-scale Computation Modeling

Special Glass Materials