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2014年以來以第一作者或通訊作者身份在Journal of Physical Chemistry Letters, ACS Applied Materials & Interfaces, Energy Storage Materials等雜志發(fā)表SCI論文25篇，并多次在國際會議中做邀請報告。

極端條件材料模擬研究中心

中心主要開展材料在核輻照和高溫高壓等極端條件下的多尺度計算模擬研究工作，涉及材料、物理、信息、人工智能等前沿學科。目前承擔國家重點研發(fā)計劃專項3項(1項首席、1項課題負責、1項參加)和國家自然科學基金11項。中心聚焦于材料基因工程的以下三個方向：

先進裂變堆和未來聚變堆先進核能系統(tǒng)中的基礎科學和關鍵技術問題

先進武器系統(tǒng)中關鍵部位材料在動態(tài)載荷下的響應行為

新型高能量密度電池核心材料的設計與性能預測

中心與美國密歇根大學、普度大學、中國科學院(等離子體所，近代物理所等)、中國工程物理研究院、中國原子能科學研究院、北京大學、天津大學等國內外知名研究機構密切合作，建立了研究生聯(lián)合培養(yǎng)機制。

畢業(yè)生就職于IT行業(yè)、科研院所、高等院校等。

代表論文:

Z. Liu, W. Hu, F. Gao, H. Deng,* "An ab initio study for probing iodization reactions on metallic anode surfaces of Li–I2 batteries", 6, 7807, (2018)

Z. Su, Z. Wei, C. Lai,* H. Deng, Z. Liu,* J. Ma,* "Robust pseudo-capacitive Li-I2 battery enabled by catalytic, adsorptive N-doped graphene interlayer", Energy Storage Materials, 14, 129 (2018).

Z. Liu, H. Deng,* S. Zhang,* W. Hu, and F. Gao, "A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries", Journal of Materials Chemistry A, 6, 3171 (2018).

Z. Liu, P. B. Balbuena,* and P. P. Mukherjee,* "Hole Polaron Diffusion in the Final Discharge Product of Lithium-Sulfur Batteries", Journal of Physical Chemistry C, 121, 17169 (2017)

Z. Liu, D. L. Wood III, and P. P. Mukherjee,* "Evaporation Induced Nanoparticle - Binder Interaction in Electrode Film Formation", Physical Chemistry Chemical Physics, 19, 10051 (2017).

Z. Liu, P. B. Balbuena,* and P. P. Mukherjee,* "Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries", Journal of Physical Chemistry Letter, 8, 1324 (2017).

Z. Liu and P. P. Mukherjee,* "Mesoscale Elucidation of Surface Passivation in the Li-Sulfur Battery Cathode", ACS Applied Materials and Interfaces, 9, 5263 (2017).

Z. Liu, L. R. D. Jesus, S. Banerjee,* and P. P. Mukherjee,* “A Mechanistic Evaluation of LixOy Formation on δ-MnO2 in Non-Aqueous Li-air Batteries”, ACS Applied Materials & Interfaces, 8, 23028 (2016).

Z. Liu, S. Bertolini, P. Balbuena,* and P. P. Mukherjee,* “Li2S Film Formation on Lithium Anode Surface of Li-S Batteries”, ACS Applied Materials & Interfaces, 8, 4700 (2016).

Z. Liu, H. Deng,* and P. P. Mukherjee,* “Evaluating Pristine and Modified SnS2 as a Lithium-ion Battery Anode: a First-principles Study”, ACS Applied Materials & Interfaces, 7, 4000 (2015).

Z. Liu, V. Battaglia, and P. P. Mukherjee, “Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing”, Langmuir, 30, 15102 (2014).