Baofu Qiao
Postdoc
| Office: | 209 |
|---|---|
| Phone: | +49 711 685-63607 |
| Fax: | +49 711 685-63658 |
| Email: | qiaobf _at_ icp.uni-stuttgart.de |
| Address: | Dr. Baofu Qiao Institute for Computational Physics Universität Stuttgart Allmandring 3 70569 Stuttgart Germany |
RESEARCH EXPERIENCES:
2009.4 - present: MD and CG simulations
Due to the unique properties, Polyelectrolyte Multilayers (PEM), which are built up from self-assembly of polyelectrolytes using Layer-by-Layer technique, have been found applications ranging from optimical matirials, sensors and medicine, etc. However, the huge experimental success on building such materials is not actually corresponded with a clear understanding of the basic physical phenomena, which are involved in the successful formation of PEM and the properties that PEMs display in lab. The major goal is to develop a consistent PEM model that resembles the experimental system. we will clarify the factors critical to stabilize the PEM formation, and explain the mechanism in the formation of exponential growing films.
Studying the mechanism of cellulose dissolution in Ionic Liquids. In cooperation with Prof. Dongju Zhang (Shandong University, China)
2007.12 - 2009.3: MD, QM and DPD simulations
Assistant Professor at Institute of Chemistry, Chinese Academy of Sciences
Studying the mechanism of cellulose dissolution in Ionic Liquids based on hydrogen bond interaction investigation. Three ionic liquids are involved, i.e., 1,3-dimethylimidazolium chloride, 1-butyl-3-methylimidazolium chloride, and 1-Allyl-3-methylimidazolium Chloride. Because the OPLS-AA force field for glucose is focusing on alpha-glucose, the force field parameters of beta-glucose are developed hereby, and also those of 1-Allyl-3-methylimidazolium Chloride.
Instructed a PhD student to study Critical Micelle Concentration (CMC) behavior of water/gas/surfactant systems with different surfactants.
2006.7 - 2007.11: MD simulation
Guest scientist at Frankfurt Institute for Advanced Studies
Member of the theory group at Max-Planck Institute for Polymer Research (Mainz)
Room-temperature ionic liquids, advertised as "green solvents" and "designer solvents", have received an ever-increasing interest in recent decades. Our work is focusing on understanding the dyanmics and microscopic structures of ionic liquids. Classical molecular dynamics simulations are performed to systematically study the effect of anions on the structure and dynamics of ionic liquids.
2002.9 - 2006.5: Statistical Mechanics, MC and MD simulations
PhD candidate at Institute of Chemistry, Chinese Academy of Sciences
Proposed and simulated the concept of "volume fraction at chain-end" to overcome the mean-field approximation in Flory-Huggins theory. Presented a theory of polymer solution systems based on this concept.
Studied the phase diagram, the negative pressure, the solubility parameter, the vapor pressure and some other properties of pure polymer fluid systems by extending our group's theory.
Participated a project to study the effects of polymers in surfactant/oil/water systems. In cooperation with professor Xiaozhen Yang.
Publications:
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Baofu Qiao, Juan J. Cerdà, Christian Holm.
Poly(styrenesulfonate)-Poly(diallyldimethylammonium) Mixtures: Toward the Understanding of Polyelectrolyte Complexes and Multilayers via Atomistic Simulations.
Macromolecules 43(18):7828–7838, 2010.
[PDF] (2.3 MB) [DOI] -
Hui Sun, Baofu Qiao, Dongju Zhang, Chengbu Liu.
Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies.
Journal of Physical Chemistry A 114:3990–3996, 2010.
[PDF] (3.3 MB) [DOI] -
Juan J. Cerdà, Baofu Qiao, Christian Holm.
Understanding polyelectrolyte multilayers: an open challenge for simulations.
Soft Matter 5:4412–4425, 2009.
[PDF] (1.7 MB) [DOI] -
Juan J. Cerdà, Baofu Qiao, Christian Holm.
Modeling strategies for polyelectrolyte multilayers.
European Journal of Physics Special Topics 177(1):129–148, 2009.
[PDF] (971 KB) [DOI] -
Baogen Duan, Xiongfei Zhang, Baofu Qiao, Bin Kong, Xiaozhen Yang.
Description of Ionic Surfactant/Water System by Adjusting Mesoscopic Parameters.
Journal of Physical Chemistry B 113(26):8854–8859, 2009.
[DOI] -
Baofu Qiao, Christian Krekeler, Robert Berger, Luigi Delle Site, Christian Holm.
Effect of Anions on Static Orientational Correlations, Hydrogen Bonds, and Dynamics in Ionic Liquids: A Simulational Study.
The Journal of Physical Chemistry B 112(6):1743–1751, 2008.
[PDF] (361 KB) [DOI] -
Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm, Luigi Delle Site.
Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches.
The Journal of Chemical Physics 129(17):174503, 2008.
[PDF] (640 KB) [DOI] -
Florian Dommert, Jochen Schmidt, Baofu Qiao, Yuanyuan Zhao, Christian Krekeler, Luigi Delle Site, Robert Berger, Christian Holm.
A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations.
The Journal of Chemical Physics 129(22):224501, 2008.
[PDF] (642 KB) [DOI] -
Qing Ji, Baofu Qiao, Delu Zhao.
A Theoretic Method to Predict Polymer Solubility Parameters.
Chinese Journal of Polymer Science 25:203–206, 2007.
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Baofu Qiao, Delu Zhao.
Van der Waals Condensed Behavior of Polymer Fluids.
Chemical Journal of Chinese Universities 27:1779–1781, 2006.
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Baofu Qiao, Delu Zhao.
A theory of polymer solutions without the mean-field approximation in Flory-Huggins theory.
The Journal of Chemical Physics 121(10):4968–4973, 2004.
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Baofu Qiao, Delu Zhao.
Theory of Polymer Solutions Based on Volume Fractions at Chain-end.
Chemical Journal of Chinese Universities 25:2144–2147, 2004.
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Baofu Qiao, Delu Zhao.
Calculation of Thermodynamics Properties of Polymer Solutions by Path Integral Method.
Acta Polymerica Sinica 2:153–159, 2004.