Research
1. Liquid water and ions
Water is one of the upmost important material for life and technology. We utilize state-of-the-art first-principles molecular dynamics to study liquid water and ions (hydronium and hydroxide). We also applied recently proposed SCAN functional, which is a form of meta-GGA functional that satisfies all 17 known constraints, to study liquid water and found excellent agreement between simulation and experimental results.
[7] Jianhang Xu, Mohan Chen, Cui Zhang, and Xifan Wu*, “First-principles studies of the infrared spectra in liquid water from a systematically improved description of H-bond network,” Phys. Rev. B, 99, 205123 (2019).
[6] Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani*, and Xifan Wu*, "Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water", Phys. Rev. Lett., 121, 137401 (2018).
[5] Lixin Zheng*, Mohan Chen*, Zhaoru Sun, Hsin-Yu Ko, Biswajit Santra, Pratikkumar Dhuvad, and Xifan Wu*, “Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble”, J. Chem. Phys., 148, 164505 (2018). (Editor’s pick)
[4] Mohan Chen, Lixin Zheng, Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr., Michael L. Klein, Roberto Car*, and Xifan Wu*, “Hydroxide diffuses slower than hydronium in liquid water because correlated proton transfer is inhibited”, Nature Chemistry, 10, 413-419 (2018).
Sticky when wet Nature Chemistry, news & comments by Ji Chen and Angelos Michaelides on March 12, 2018
Simulations solve 200-year-old ionic mystery of water Chemistry World, news by James Urquhart on March 14, 2018
Why does hydronium diffuse faster than hydroxide in liquid water arxiv (2018).
[3] Huaze Shen, Mohan Chen, Zhaoru Sun, Limei Xu, Enge Wang*, and Xifan Wu*, “Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations”, Front. Phys., 13(1), 138204 (2018).
[2] Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Marcos F. Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael L. Klein, John P. Perdew, and Xifan Wu*, “Ab initio theory and modeling of water,” Proc. Natl. Acad. Sci., 114, 10846 (2017)
[1] Zhaoru Sun, Mohan Chen, Lixin Zheng, Jianping Wang, Biswajit Santra, Huaze Shen, Limei Xu, Wei Kang, Michael L. Klein, and Xifan Wu*, “X-ray absorption of liquid water by advanced ab initio methods,” Phys. Rev. B, 96, 104202 (2017).
2. Liquid metals as plasma-facing materials
Liquid metals can be used as plasma-facing materials to prevent damages.
[9] Beatriz G. del Rio, Mohan Chen, Luis E. González, and Emily A. Carter*, “Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn”, J. Chem. Phys., 149, 094504 (2018). (Featured)
"Theoretical description of collective atomic motion in liquid metals describes coupling modes", news by Drew Dejarnette on AIP Scilight
[8] Xiaohui Liu, Daye Zheng, Xinguo Ren, Lixin He*, and Mohan Chen*, “First-principles molecular dynamics study of deuterium diffusion in liquid tin,” J. Chem. Phys., 147, 064505 (2017).
[7] Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos*, “Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications,” Nuclear Fusion, 57, 116036 (2017).
[6] Joseph R. Vella, Mohan Chen, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Structure and dynamic properties of liquid tin from a new modified embedded-atom method force field,” Phys. Rev. B, 95, 064202 (2017).
[5] Mohan Chen, John Roszell, Emanuel V. Scoullos, Christoph Riplinger, Bruce E. Koel, and Emily A. Carter*, “Effect of temperature on the desorption of lithium from molybdenum (110) surfaces: implications for fusion reactor first wall materials,” J. Phys. Chem. B, 120, 6110 (2016).
[4] T. Abrams*, M.A. Jaworski, Mohan Chen, Emily A. Carter, R. Kaita, D. P. Stotler, G. De Temmerman, T. W. Morgan, M. A. van den Berg, and H. J. van der Meiden, “Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation,” Nuclear Fusion, 56, 016022 (2016).
[3] Mohan Chen, T. Abrams, M.A. Jaworski, and Emily A. Carter*, “Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study,” Nuclear Fusion, 56, 016020 (2016).
[2] Mohan Chen, Joseph R. Vella, Frank H. Stillinger, Emily A. Carter, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti*, “Liquid Li structure and dynamics: A comparison between orbital-free DFT and second nearest-neighbor embedded-atom method,” AIChE Journal, 61, 2841 (2015).
[1] Mohan Chen, Linda Hung, Chen Huang, Junchao Xia, and Emily A. Carter*, “The melting point of lithium: An orbital-free first-principles moelcular dynamics study,” Mol. Phys., 111, 3448 (2013).
3. Mechanical properties of simple metals
We employ orbital-free density functional (OFDFT) to study mechanical properties of simple metals. The OFDFT algorithm scales quasi-linearly with the system size and can therefore be used to study large systems that Kohn-Sham DFT cannot easily reach.
[4] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Orbital-Free Density Functional Theory Study of Mg2Al3 Samson Phases”, Phys. Rev. Mater., 2, 073603 (2018).
[3] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Prediction and Characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory,” Model. Simul. Mater. Sci. Eng., 25, 075002 (2017).
[2] Houlong Zhuang, Mohan Chen, and Emily A. Carter*, “Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory,” Phys. Rev. Applied, 5, 064021 (2016).
[1] Mohan Chen, Xiang-Wei Jiang, Houlong Zhuang, Lin-Wang Wang*, and Emily A. Carter*, “Petascale orbital-free density functional theory enabled by small-box techniques,” J. Chem. Theory Comput., 12, 2950 (2016).