基本信息
邓路  男  博导  中国科学院上海光学精密机械研究所
电子邮件: denglu@siom.ac.cn
通信地址: 上海市嘉定区汇旺东路899号
邮政编码: 201800

研究领域

材料计算模拟,机器学习,特种玻璃材料,材料结构-性质关系

招生信息


招生专业
080501-材料物理与化学
080502-材料学
招生方向
多尺度材料计算模拟
特种玻璃材料构效关系
可解释机器学习;材料基因工程

工作经历

   
工作简历
2021-12~现在, 中国科学院上海光学精密机械研究所, 研究员
2021-05~2021-11,中国科学院上海光学精密机械研究所, 副研究员
2018-01~2021-02,University of North Texas, 博士后

出版信息

   
代表性论文

[1] 严静萍; 邓路*; 胡丽丽. 磷酸盐玻璃结构与性能的研究进展. 硅酸盐学报[J]. 2022, 50(4): 1006-1021.

[2] Deng, Lu; Lu, Xiaonan; Vienna, John D; Du, Jincheng*. Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2022, 575:121223.

[3] Deng, Lu; Miyatani, Katsuaki; Suehara, Michinori; Amma, Shinichi; Ono, Madoka; Urata, Shingo; Du, Jincheng*. Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses. NPJ MATERIALS DEGRADATION[J]. 2021, 5(1):1-13.

[4] Deng, Lu; Urata, Shingo; Takimoto, Yasuyuki; Miyajima, Tatsuya; Hahn, Seung Ho; van Duin, Adri C T; Du, Jincheng*. Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2020, 103(3): 1600-1614.

[5] Deng, Lu; Du, Jincheng*. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses (vol 102, pg 2482, 2019). JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2020, 103(4): 2933-2933.

[6] Deng, Lu; Miyatani, Katsuaki; Amma, Shinichi; Suehara, Michinori; Ono, Madoka; Yamamoto, Yuichi; Urata, Shingo; Du, Jincheng*. 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[J]. 2019, 123(35): 21538-21547.

[7] Deng, Lu; Du, Jincheng*. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2019, 102(5): 2482-2505, [16] Lu, Xiaonan, Ren, Mengguo, Deng, Lu, Benmore, Chris J, Du, Jincheng. Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations. JOURNAL OF NUCLEAR MATERIALS[J]. 2019, 515: 284-293.

[8] Deng, Lu; Du, Jincheng*. Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2016, 453: 177-194.

发表专著

[1] Deng, L., Du, J. (2022). Borosilicate and Boroaluminosilicate Glasses. In  Atomistic Simulations of Glasses (eds J. Du and A.N. Cormack). 

[2] Rimsza, J.M., Mahadevan, T.S., Deng, L. and Du, J. (2022). Simulations of Glass–Water Interactions. In Atomistic Simulations of Glasses (eds J. Du and A. N. Cormack).

其他发表著作

[1] Lu, Xiaonan; Deng, Lu; Saslow, Sarah A; Liu, Hongshen; Benmore, Chris J; Parruzot, Benjamin P; Reiser, Joelle T; Kim, Seong H; Ryan, Joseph V; Vienna, John D; Du, Jincheng*. Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2021, 125(44): 12365-12377.

[2] Lu, Xiaonan; Deng, Lu; Du, Jincheng; Vienna, John D*. Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2021, 553:120490.

[3] Tuheen, Manzila Islam; Deng, Lu; Du, Jincheng*. A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2021, 553:120413.

[4] Lu, Xiaonan; Deng, Lu; Gin, Stephane; Du, Jincheng*. Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2019, 123(6): 1412-1422.

[5] Lu, Xiaonan; Deng, Lu; Kerisit, Sebastien; Du, Jincheng*. Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses. NPJ MATERIALS DEGRADATION[J]. 2018, 2(1): 19.

[6] Lu, Xiaonan; Deng, Lu; Du, Jincheng*. Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2018, 491: 141-150.

[7] Lu, Xiaonan; Deng, Lu; Huntley, Caitlin; Ren, Mengguo; Kuo, PoHsuen; Thomas, Ty; Chen, Jonathan; Du, Jincheng*. 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[J]. 2018, 122(9): 2564-2577.

[8] Ren, Mengguo; Deng, Lu; Du, Jincheng*. Surface structures of sodium borosilicate glasses from molecular dynamics simulations. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2017, 100(6): 2516-2524.

[9] Lu, Xiaonan; Deng, Lu; Kuo, PoHsuen; Ren, Mengguo; Buterbaugh, Ian; Du, Jincheng*. Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses. JOURNAL OF MATERIALS SCIENCE[J]. 2017, 52(15): 8793-8811.

[10] Ren, Mengguo; Deng, Lu; Du, Jincheng*. Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations. JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2017, 476: 87-94.

[11] Rimsza, J M; Deng, Lu; Du, Jincheng*. Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF). JOURNAL OF NON-CRYSTALLINE SOLIDS[J]. 2016, 431: 103-111.

[12] Du, Jincheng*; Lu, Xiaonan; Gin, Stephane; Delaye, JeanMarc; Deng, Lu; Taron, Melanie; Bisbrouck, Nicolas; Bauchy, Mathieu; Vienna, John D. Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2021, 104(9): 4445-4458.

[13] Lu, Xiaonan; Reiser, Joelle T*; Parruzot, Benjamin; Deng, Lu; Gussev, Igor M; Neuefeind, Jorg C; Graham, Trent R; Liu, Hongshen; Ryan, Joseph V; Kim, Seong H; Washton, Nancy; Lang, Maik; Du, Jincheng; Vienna, John D*. Effects of Al:Si and (Al plus Na):Si ratios on the properties of the international simple glass, part II: Structure. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2021, 104(1): 183-207.

[14] Ohkubo, Takahiro*; Urata, Shingo; Imamura, Yutaka; Taniguchi, Taketoshi; Ishioka, Nanae; Tanida, Masamichi; Tsuchida, Eiji; Deng, Lu; Du, Jincheng. Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2021, 125(15): 8080-8089.

[15] Perea, Daniel E*; Schreiber, Daniel K*; Ryan, Joseph V; Wirth, Mark G; Deng, Lu; Lu, Xiaonan; Du, Jincheng; Vienna, John D. Tomographic mapping of the nanoscale water-filled pore structure in corroded borosilicate glass. NPJ MATERIALS DEGRADATION[J]. 2020, 4(1): 8.

[16] Gin, Stephane*; Wang, Mengyi; Bisbrouck, Nicolas; Taron, Melanie; Lu, Xiaonan; Deng, Lu; Angeli, Frederic; Charpentier, Thibault; Delaye, JeanMarc; Du, Jincheng; Bauchy, Mathieu. Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?. NPJ MATERIALS DEGRADATION[J]. 2020, 4(1): 6.

[17] Lu, Xiaonan; Ren, Mengguo; Deng, Lu; Benmore, Chris J; Du, Jincheng*. Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations. JOURNAL OF NUCLEAR MATERIALS[J]. 2019, 515: 284-293.

[18] Fortino, Mariagrazia; Berselli, Alessandro; StoneWeiss, Nicholas; Deng, Lu; Goel, Ashutosh; Du, Jincheng; Pedone, Alfonso*. Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations. JOURNAL OF THE AMERICAN CERAMIC SOCIETY[J]. 2019, 102(12): 7225-7243.

[19] Collin, Marie; Fournier, Maxime; Frugier, Pierre; Charpentier, Thibault; Moskura, Melanie; Deng, Lu; Ren, Mengguo; Du, Jincheng; Gin, Stephane*. Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions. NPJ MATERIALS DEGRADATION[J]. 2018, 2(1): 4.

[20] Hahn, Seung Ho; Rimsza, Jessica M; Criscenti, Louise; Sun, Wei; Deng, Lu; Du, Jincheng; Liang, Tao; Sinnott, Susan B; van Duin, Adri C T*. Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2018, 122(34): 19613-19624.

[21] Barclay, Joshua D; Okobiah, Oseoghaghare; Deng, Lu; Sengphanlaya, Tina; Du, Jincheng; Reidy, R F*. High temperature water as a clean and etch of low-k and SiO2 films. MICROELECTRONIC ENGINEERING[J]. 2018, 196: 54-58.

[22] Ren, Mengguo; Lu, Xiaonan; Deng, Lu; Kuo, PoHsuen; Du, Jincheng*. B2O3/SiO2 substitution effect on structure and properties of Na2O-CaO-SrO-P2O5-SiO2 bioactive glasses from molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2018, 20(20): 14090-14104.

科研活动

   
科研项目
( 1 ) 基于高性能计算模拟的特种玻璃研究, 负责人, 研究所自主部署, 2021-09--2024-04
( 2 ) 两步法冷坩埚玻璃固化工程样机研制及验证, 参与, 国家任务, 2019-10--2024-08
( 3 ) 中国科学院率先行动“引才计划”, 负责人, 中国科学院计划, 2024-01--2026-12
( 4 ) XXX, 负责人, 国家任务, 2023-05--2025-12
( 5 ) 光纤玻璃材料相变与表面物理, 负责人, 中国科学院计划, 2023-12--2028-11