Curriculum vitae

07/02/06

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BACKGROUND SUMMARY

Extensive research experience in computational study of a variety of physical chemistry problems in both “hard” (carbon nanotubes, electrodes of lithium ion battery, intermetallic alloys) and “soft” (gaseous clusters, complex liquids) materials. The computational approaches have ranged from electronic structure calculations (density functional theory) to molecular dynamics (MD) and Monte Carlo (MC) methods. The research has led to the publication of 25 refereed papers in 20 journals, including Physical Review Letter and Physical Review B, and I have had 17 oral/poster presentations at domestic and international conferences. According to Science Citation Index (SCI) these papers have been cited more than 127 times. In particular, the discovery and characterization of carbon nanowire and the smallest carbon nanotubes have been reported to the general public in Physics News Update, Materials Today, and Frankfurter Allgemeine Zeitung. I serve as a referee for international journals including Physical Review Letter/B, Journal of Physical Chemistry, and Chemistry of Materials.

 

WORK EXPERIENCE

 

California Institute of Technology, Pasadena, California, U.S.

Director, Computational Materials Design Facility (CMDF) (2006- present)

l      Development of multi-scale multi-paradigm Computational Materials Design Facility (CMDF) 

 

University of Western Ontario, London, Ontario, Canada

Postdoctoral fellow (2003 – 2005)

l      Proton transfer along flexible water chains inside carbon nanotubes

l      Selective adsorption of liquid water and methanol in carbon nanotubes

l      Geometry, energy, and cluster size distribution of methanol and ethanol mixtures in the vapor phase

 

Forschungszentrum Jülich, Jülich, Germany

Postdoctoral fellow (2002 – 2003)

l      Carbon nanowire: a carbon chain inserted inside a multiwalled carbon nanotube

l      Smallest carbon nanotube: 3 Å in diameter

l      Carbon species confined inside carbon nanotubes

 

Nagoya University, Nagoya, Japan

Postdoctoral fellow (2000 – 2002)

l      Carbon nanotubes as anode materials of lithium ion battery

l      Electronic structure of hydrogen in perovskite oxide

                                                           

Nagoya University, Nagoya, Japan

Research associate (1997 – 2000)

l      Lithium manganese/cobalt oxides as cathode materials of lithium ion battery

 

EDUCATION

Ph. D., Materials Science and Engineering, 1997

Institute of Metal Research, Chinese Academy of Sciences, China.

 

M. A., Metal Plastic Processing, 1995

Northeastern University, China.

 

B. A., Materials Science and Engineering, 1992

Northeastern University, China.

 

PUBLICATIONS

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Journal paper:

[1]         Y. Liu and S. Consta, Nanoimmiscibility: Selective adsorption of liquid methanol and water mixtures in carbon nanotubes, J. Chem. Phys., (2006) (in preparation)

[2]         Y. Liu, S. Consta, F. Ogeer, Y. J. Shi, and R. H. Lipson, Size distributions and compositions of binary methanol-ethanol clusters by simulations and VUV ionization coupled to mass spectrometry, J. Chem. Phys., (2006) (in review)

[3]         Y. Liu, S. Consta, F. Ogeer, Y. J. Shi, and R. H. Lipson, Geometries and energies of binary methanol-ethanol clusters detected by VUV laser single photon ionization coupled to mass spectrometry, J. Chem. Phys., (2006) (in review)

[4]         Y. Liu and S. Consta, Dynamic breaking and restoring of finite water chains inside carbon nanotubes, Computing Letter, 1, 192-197 (2005).

[5]         Y. Liu, M. Yoshino, K. Tatsumi, I. Tanaka, M. Morinaga, and H. Adahi, Local geometry and energetics of hydrogen in orthorhombic SrZrO3, Materials Transactions, 46, 1106 (2005).

[6]         X. Zhao, Y. Liu, S. Inoue, M. Jinno, T. Suzuki, R. O. Jones and Y. Ando, Smallest carbon nanotube is 3 Å in diameter, Physical Review Letter, 92, 125502 (2004).

[7]         Liu Y., Yukawa H., Morinaga M., First-principles study on lithium absorption in carbon nanotubes, Computational Materials Science, 30 (1-2): 50-56, (2004).

[8]         Yi Liu, R. O. Jones, X. Zhao, Y. Ando, Carbon species confined inside carbon nanotubes: a density functional study, Physical Review B, 68, 125413 (2003).

[9]         Xinluo Zhao, Yoshinori Ando, Yi Liu, Makoto Jinno, and Tomoko Suzuki, Carbon nanowire made of a long linear carbon chain inserted inside a multiwalled carbon nanotube, Physical Review Letter, 90, 187401-187404, (2003).

[10]     Yoshino M., Liu Y., Tatsumi K., Tanaka I., Morinaga M., Adachi H., Local geometries and energetics of hydrogen in acceptor-doped SrZrO3, Solid State Ionics, 162, 127-133, (2003).

[11]     Yi Liu, Hiroshi Yukawa, and Masahiko Morinaga, Energetics and Chemical Bonding of Lithium Absorbed Carbon Nanotubes, Advances in Quantum Chemistry, DV-Xa for Advanced Nano Materials and Other Interesting Topics in Materials Science, 42, 315-330, (2003).

[12]     Yi Liu, H. Yukawa and M. Morinaga, Local Electronic Structure of Lithium Absorbed in Carbon Nanotubes, Molecular Crystals and Liquid Crystals, 387, 323-329, (2002).

[13]     Hu ZQ, Peng P, Liu Y, Jin T, Sun XF, Guan HR, Design of gamma ' phase interface strengthening of nickel-base superalloy (in Chinese), Acta Metallurgica Sinica, 38 (11), 1121-1126, (2002).

[14]     Masahito Yoshino, Yi Liu and Masahiko Morinaga, Localized Quantum Structures Induced by Hydrogen in Perovskite-type Oxide (in Japanese), Bulletin of the Ceramic Society of Japan, 37(6), 457-462 (2002).

[15]     Masahito Yoshino, Yi Liu, Kazuyoshi Tatsumi, Isao Tanaka, Masahiko Morinaga and Hirohiko Adachi, Energetics of Hydrogen States in SrZrO3, Materials Transactions, 43(7), 1444-1450 (2002).

[16]     Feng WF, Wang CQ, Morinaga M, Yukawa H, Liu Y, Electronic structure calculation for properties of Sn-based solder alloys with the relativistic DV-X alpha method, Modelling and Simulation in Materials Science and Engineering, 10 (2), 121-129 (2002).

[17]     Yi Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Lithium Intercalation and Alloying Effects on Electronic Structures of LixCoyNi1-yO2 Electrode for Lithium Ion Battery, International Journal of Materials and Product Technology, Suppl. 1, 89-94 (2001).

[18]     Yi Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Alloying effect on electronic structures of lithium intercalation compounds, Computational Materials Science, 22(3-4), 309-317 (2001).

[19]     Yi Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Chemical bonding in lithium intercalation compound LixMn2O4 (x=0,1,2), Electrochimica Acta, 46(8), 1151-1159 (2001).

[20]     Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Lithium intercalation and alloying effects on electronic structures of spinel lithium manganese oxides, Solar Energy Materials & Solar cells, 62(1-2), 81-87(2000).

[21]     Yi Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Electronic structures of lithium manganese oxides for rechargeable lithium battery electrodes, Solid State Ionics, 126(3-4), 209-218 (1999).

[22]     Y. Liu, K. Y. Chen, J. H. Zhang, G. Lu and Z. Q. Hu, First-principles investigation on environmental embrittlement of TiAl, J. Mater. Res., 13(2), 290-301 (1998).

[23]     HU Zhuangqi, WANG Luhong, LIU Yi, Computer Simulation of the Materials Behaviour at the Electronic and Atomic Scale, Chinese Journal of Materials Research (in Chinese), Vol. 12, No. 1, 1-19 (1998).

[24]     Yi Liu, Kuiying Chen, Jinghua Zhang, Zhuangqi Hu, Gang Lu and Nicholas Kioussis, Electronic effects of oxygen and vanadium impurities in TiAl, J. Phys.: Condens. Matter, 9(45), 9829-9843 (1997).

[25]     Y. Liu, K. Y. Chen, G. Lu, J. H. Zhang and Z. Q. Hu, Impurity effects on the Ni/Ni3Al interface cohesion, Acta. Mater., 45(5), 1837-1849 (1997).

[26]     K. Y. He, M. L. Sui, Y. Liu and B. F. Zhao, A structural investigation of a Fe73.5Cu1Nb3Si13.5B9 nanocrystalline soft magnetic material, J. Appl. Phys., 75(7), 3684-3686 (1994).

[27]     M. L. Sui, K. Y. He, L. Y. Xiong, Y. Liu and J. Zhu, Structural characteristics of a nanocrystalline Fe-Cu-Nb-Si-B soft magnetic alloy, Mater. Sci & Eng., A181/A182, 1405-1409 (1994).

[28]     ZHI Jing, HE Kaiyuan, CHENG Lizhi, FU Yujun, WANG Zhi, LIU Yi, Microstructure and magnetic properties of nanocrystalline (Fe,Cu,Nb)77.5SixB22.5-x alloys, Acta. Metall. Sinica, 30, B 61-65 (1994).

 

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Proceedings:

1.      Y. Liu, T. Akamatsu, H. Yukawa, M. Morinaga, Electronic Structures of Lithium Absorbed in Carbon Nanotubes, Proc. Fourth Pacific Rim Int. Conf. on Advanced Materials and Processing (PRICM4), (The Japan Institute of Metals, 2001) p. 619-622.

2.      Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Electronic State of Lithium in Carbonaceous Materials, Bulletin of the Society for Discrete Variational Xa, 14, No.2,168-172 (2001).

3.      Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Mechanism of Li Absorption in Carbon Nanotube, Bulletin of the Society for Discrete Variational Xa, 13, No.1, 32-36 (2000).

4.      Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Electronic states of spinel lithium manganese oxides for secondary batteriesBulletin of the Society for Discrete Variational Xa, 12, No. 1, 90-94 (1999). 

 

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Oral or poster presentations at conferences:

1.      Y. Liu and S. Consta, Dissociation of water chains inside carbon nanotubes, 87th Canadian Chemistry Conference, London, Ontario, Canada, May 29-June 1, 2004.

2.      Yi Liu, R. O. Jones, X. Zhao, Y. Ando and S. Constas, Carbon species confined inside carbon nanotubes: a density functional study, 5th Canadian computational chemistry conference, Toronto, Ontario, Canada, July 27-30, 2003.

3.      Masahito Yoshino, Yi Liu, Kazuyoshi Tatsumi, Isao Tanaka, Masahiko Morinaga and Hirohiko Adachi, Electronic states of hydrogen in acceptor-doped SrZrO3, Japan Institute of Metals (JIM) 2002 Spring Meeting, March 2002, Tokyo, Japan.

4.      Yi Liu, H. Yukawa and M. Morinaga, Local Electronic Structure of Lithium Absorbed Carbon Nanotubes, International Symposium on Nanocarbons 2001, P30, Nov. 14-16, 2001, Nagano, Japan.

5.      Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Stability of Lithium Absorption in Carbon Nanotubes and Related Localized Quantum Structure, Japan Institute of Metals (JIM) 2001 Autumn Meeting, Sep. 2001, Fukuoka, Japan.

6.      Yi Liu, H. Yukawa and M. Morinaga, First-principles study on lithium absorption in carbon nanotubes, XI Workshop on Computational Materials Science (Euroconference CMS2001), p23, Sep. 17-23, 2001, Villasimius, Italy.

7.      Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Electronic State of Lithium in Carbonaceous Materials, DV-Xa International Workshop(’01) & 14th Annual Meeting of the Society for DV-Xa Japan, July 31- August 3, 2001, Saitama, Japan.

8.      Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Electronic State of Lithium in Carbon Nanotubes, Japan Institute of Metals (JIM) 2001 Spring Meeting, March 2001, Chiba, Japan.

9.      Yi Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Lithium Intercalation and Alloying Effects on Electronic Structures of LixCoyNi1-yO2 Electrode for Lithium Ion Battery, ISAEM-2000, Guilin, China, Oct. 20-21, 2000.

10.  Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Mechanism of Lithium Absorption into Carbon Nanotubes, Japan Institute of Metals (JIM) 2000 Autumn Meeting, Oct. 2000, Nagoya, Japan.

11.  Yi Liu, T. Akamatsu, H. Yukawa and M. Morinaga, Lithium Absorption Mechanism in Carbon Nanotubes, 13th Annual Meeting of the Society for DV-Xa Japan, Aug. 2000, Kyoto, Japan.

12.  Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Alloying effects on the local electronic states around lithium ions in lithium manganese oxides, Japan Institute of Metals (JIM) 2000 Spring Meeting, March 2000, Yokohama, Japan.

13.  Yi. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Local electronic states around lithium ions in spinel lithium manganese oxides, Japan Institute of Metals (JIM) 1999 Autumn Meeting, Nov. 1999, Kanazawa, Japan.

14.  Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Electronic states of spinel lithium manganese oxides for secondary batteries12th Annual Meeting of the Society for DV-Xa Japan, Aug. 1999, Okayama, Japan.

15.  Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Lithium intercalation and alloying effects on electronic structures of spinel lithium manganese oxides, the Fifth IUMRS International Conference on Advanced Materials, June 1999, Beijing, China.

16.  Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Alloying effect on the electronic structures of LiMn2O4Japan Institute of Metals (JIM) 1999 Spring Meeting, March 1999, Tokyo, Japan.

17.  Y. Liu, T. Fujiwara, H. Yukawa and M. Morinaga, Electronic structures of lithium manganese oxides for secondary Li-ion battery, Japan Institute of Metals (JIM) 1998 Autumn Meeting, Sep. 1998, Aihime, Japan.

 

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