<setdata> name=Qiao, Baofu status=Postdoc title=Dr. room=209 phone=63607 email=qiaobf image=Qiao_Baofu.jpg </setdata>
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.
1. Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies
H. Sun, B. Qiao, D. Zhang and C. Liu, J. Phys, Chem. A, 114, 3990-3996 (2010).
2. Understanding Polyelectrolyte Multilayers: an open Challenge for Simulations
J. J. Cerdá, B. Qiao and C. Holm, Soft Matter, 5, 4412-4425 (2009).
3. Modeling Strategies for Polyelectrolyte Multilayers
J. J. Cerdá, B. Qiao and C. Holm, Eur. Phys. J. Special Topics, 177, 129-148 (2009).
4. Description of Ionic/Surfanctant/Water System by Adjusting Mesoscopic Parameters
B. Duan, X. Zhang, B. Qiao, B. Kong and X. Yang, J. Phys. Chem. B, 112, 8854-8859, (2009).
5. Effect of Anions on Dynamic, Static Orientational Correlations and Hydrogen Bonds in Ionic Liquids: A Simulation Study
B. Qiao, C. Krekeler, R. Berger, L. Delle Site and C. Holm, J. Phys. Chem. B, 112, 1743-
Times cited: 21 (May 31, 2010)
6. A Comparative Study of two Classical Force Fields on Statics and Dynamics of [EMIM][BF4] Investigated via MD Simulations
F. Dommert, J. Schmidt, B. Qiao, Y. Zhao, C. Krekeler, L. Delle Site, R. Berger and C.
Holm, J. Chem. Phys., 129, 224501 (2008).
7. Study of 1,3-Dimethylimidazolium Chloride with Electronic Structure Methods and Force Field Approaches
C. Krekeler, J. Schmidt, Y. Zhao, B. Qiao, R. Berger, C. Holm and L. Delle Site, J. Chem.
Phys., 129, 174503 (2008).
8. A Theoretic Method to Predict Polymer Solubility Parameters
Q. Ji, B. Qiao and D. Zhao, Chin. J. Polym. Sci., 25, 203-206 (2007).
9. Van der Waals Condensed Behavior of Polymer Fluids
B. Qiao and D. Zhao, Chem. J. Chinese Univ., 27, 1779-1781 (2006).
10. A Theory of Polymer Solutions Without the Mean-Field Approximation in Flory-Huggins Theory
B. Qiao and D. Zhao, J. Chem. Phys., 121, 4968-4973 (2004).
11. Theory of Polymer Solutions Based on Volume Fractions at Chain-end
B. Qiao, Z. Yang and D. Zhao, Chem. J. Chinese Univ., 25, 2144-2147 (2004).
12. Calculation of Thermodynamics Properties of Polymer Solutions by Path Integral Method
B. Qiao and D. Zhao, Acta Polym. Sin., 2, 153-159 (2004).