My research is directed toward understanding the relationships between the microscopic structures and molecular interactions and the macroscopic properties for systems of chemical, environmental, and biological interest. This knowledge is of fundamental importance for the molecular sciences and of practical importance in process and material design. My research tool is computer simulation empowered by different levels of theories (from ab initio to classical). Two major research directions are being pursued currently: nucleation and biomimetic material design.
Apart from its fundamental and practical importance, nucleation is a project ideal for testing/developing novel theories, computational methods, and force fields. The concept nucleation originated from the studies of phase transition and was laterly expanded considerably to encompass many other areas, such as self-assembly and protein folding. The simulation algorithm recently developed by the author allows very efficient calculations of the free energy profile of nucleation pathways. This method has been applied to several systems for which systematic discrepancies have been found between the experiments and the classical nucleation theory.
The design of cheap and synthetic polymers with predictable well-defined structures and properties that mimic natural bio-molecules is an important endeavor. Recent research on some novel beta-peptides and non-natrual antimicrobial materials has demonstrated the viability of computation in this design effort. The conformational properties of these molecules were predicted by computer simulations and then confirmed by experiments. Some of the work has been featured by Chemical & Engineering News and Pittsburgh Supercomputing Center.
B. Chen, R.B. Nellas, and S.J. Keasler. Fractal aggregates in protein crystal nucleation. J. Phys. Chem. B, 2008
, 112, 4725-4730 R.B. Nellas, S.J. Keasler, and B. Chen. Molecular content and structure of aqueous organic nanodroplets from the vapor-liquid nucleation study of the water/n-nonane/1-alcohol series. J. Phys. Chem. A, 2008, 112, 2930-2939
R.B. Nellas and B. Chen. Towards understanding the nucleation mechanism for multi-component systems: An atomistic simulation of the ternary nucleation of water/n-nonane/1-butanol. Phys. Chem. Chem. Phys., 2008, 10, 506-514
B. Chen, H. Kim, S.J. Keasler, and R.B. Nellas. An aggregation-volume-bias Monte Carlo investigation on the condensation of a Lennard-Jones vapor and crystal nucleation in cluster systems: An in-depth evaluation of the classical nucleation theory. J. Phys. Chem. B, 2008, 112, 4067-4078
R.B. Nellas, B. Chen, and J.I. Siepmann. Dumbbells and Onions in Ternary Nucleation. Phys. Chem. Chem. Phys., 2007, 9, 2779-2781
B. Chen and J.I. Siepmann. Microscopic structure and solvation in dry and wet octanol. Journal of Physical Chemistry B, 2006, 110, 3555-3563
Ling Zhang, Jake L. Rafferty, J.Ilja Siepmann, Bin Chen and Mark R. Schure. Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations. J. Chromatogr. A, 2006, 1126, 219-231
S.J. Keasler, R.B. Nellas, and B. Chen. Water mediated attraction between repulsive ions - A cluster-based simulation approach. J. Chem. Phys., 2006, 125, 144520
J.Q. Wei, H.W. Zhu, Y.H. Li, B. Chen, Y. Jia, K.L. Wang, Z.C. Wang, W.J. Liu, J.B. Luo, M.X. Zheng, D.H. Wu, Y.Q. Zhu, and B.Q. Wei. Ultrathin single-layered membranes from double-walled carbon nanotubes. Adv. Mater., 2006, 18, 1695-1700
Ricky B. Nellas, Matthew E. McKenzie, and Bin Chen. Probing the nucleation mechanism for the binary n-nonane/1-alcohol series with atomistic simulations. J. Phys. Chem. B, 2006, 110, ASAP article
M.E. McKenzie and B. Chen. Unravelling the peculiar nucleation mechanisms for non-ideal binary mixtures with atomistic simulations. J. Phys. Chem. B, 2006, 110, 3511-3516
Y.A. Mantz, B. Chen, and G.J. Martyna. Structural correlation and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions. Journal of Physical Chemistry B, 2006, 110, 3540-3554
I.-F.W. Kuo, C.J. Mundy, B.L. Eggimann, M.J. McGrath, J.I. Siepmann, B. Chen, J. Vieceli, and D.J. Tobias. Structure and dynamics of the aqueous liquid-vapor interface: A comprehensive particle-based simulation study. Journal of Physical Chemistry B, 2006, 110, 3738-3746
I. Ivanov, B. Chen, S. Raugei, and M.L. Klein. Relative pKa values from first principles molecular dynamics: The case of histidine deprotonation. Journal of Physical Chemistry B, 2006, 110, 6365-6371
Y.A. Mantz, B. Chen, and G.J. Martyna. Temperature-dependent water structure: Ab initio and empirical model predictions. Chem. Phys. Lett., 2005, 405, 294-299
B. Chen, J.I. Siepmann, and M.L. Klein. Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models. J. Phys. Chem. A, 2005, 109, 1137-1145
X.S. Zhao, B. Chen, S. Karaborni, and J.I. Siepmann. Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models and their triple points: The importance of quadrupolar interactions. J. Phys. Chem. B, 2005, 109, 5368-5374
R.J. Doerksen, B. Chen, D. Liu, G. Tew, W.F. DeGrado, and M.L. Klein. Controlling the conformation of arylamides: Computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers. Chem. Eur. J., 2004, 10, 5008-5016
I.-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, F. Mohamed, M. Krack, and M. Parrinello. Liquid water from first principle: Validation of different sampling approaches. J. Phys. Chem. B, 2004, 108, 12990-12998
D. Liu, S. Choi, B. Chen, R.J. Doerksen, D.J. Clements, J.D. Winkler, M.L. Klein, and W.F. DeGrado. Nontoxic membrane-active antimicrobial arylamide oligomers. Ang. Chem. Int. Ed., 2004, 43, 1158-1162
B. Chen, I. Ivanov, M.L. Klein, and M. Parrinello. Hydrogen bonding in water. Phys. Rev. Lett., 2003, 91, 215503
B. Chen, J. I. Siepmann, and M. L. Klein. Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two-pathway nucleation. J. Am. Chem. Soc., 2003, 125, 3113-3118
B. Chen, J.I. Siepmann, S. Karaborni, and M.L. Klein. Vapor-liquid and vapor-solid phase equilibria of fullerenes: The role of the potential shape on the triple point. J. Phys. Chem. B, 2003, 107, 12320-12323
R.J. Doerksen, B. Chen, J. Yuan, J.D. Winkler, and M. L. Klein. Novel conformationally-constrained beta-peptides characterized by 1H NMR chemical shifts. Chem. Comm., 2003, 20, 2534-2535
R.J. Doerksen, B. Chen, and M.L. Klein. Intramolecular hydrogen bonds: Ab initio Car-Parrinello simulations of arylamide torsion. Chem. Phys. Lett., 2003, 380, 150-157
G. Tew, D. Liu, B. Chen, R.J. Doerksen, J. Kaplan, P.J. Carroll, M.L. Klein, and W.F. DeGrado. De novo design of biomimetic antimicrobial polymers. Proc. Natl. Acad. Sci., 2002, 99, 5110-5114
B. Chen, I. Ivanov, J.M. Park, M. Parrinello, and M.L. Klein. Solvation structure and mobility mechanism of OH-: A Car-Parrinello molecular dynamics investigation of alkaline solutions. J. Phys. Chem. B, 2002, 106, 12006-12016
B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein. Simulating vapor-liquid nucleation of n-alkanes. J. Chem. Phys., 2002, 116, 4317-4329
B. Chen, J.M. Park, I. Ivanov, G. Tabacchi, M.L. Klein, and M. Parrinello. First principles study of aqueous hydroxide solutions. J. Am. Chem. Soc., 2002, 124, 8534-8535
B. Chen, J.I. Siepmann, and M.L. Klein. Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions. J. Am. Chem. Soc., 2002, 124, 12232-12237
B. Chen, J.J. Potoff, and J.I. Siepmann. Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols. J. Phys. Chem. B, 2001, 105, 3093--3104
B. Chen, J.I. Siepmann, K.J. Oh, and M.L. Klein. Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium. J. Chem. Phys., 2001, 115, 10903-10913
B. Chen, J.I. Siepmann, and M.L. Klein. Direct Gibbs ensemble Monte Carlo simulations for solid-vapor phase equilibria: Applications to Lennard-Jonesium and carbon dioxide. J. Phys. Chem. B, 2001, 105, 9840-9848
B. Chen and J.I. Siepmann. Improving the efficiency of the aggregation-volume-bias Monte Carlo algorithm. J. Phys. Chem. B, 2001, 105, 11275-11282
B. Chen, J.J. Potoff, and J.I. Siepmann. Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water. J. Phys. Chem. B, 2000, 104, 2378-2390
B. Chen and J.I. Siepmann. A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid. J. Phys. Chem. B, 2000, 104, 8725-8734
B. Chen, J. Xing, and J.I. Siepmann. Development of polarizable water force fields for phase equilibrium calculations. J. Phys. Chem. B, 2000, 104, 2415-2423
B. Chen and J.I. Siepmann. Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol. J. Am. Chem. Soc., 2000, 122, 6464-6467