JIANG, Jianwen

Assistant Professor

PhD (Chem. Eng.) East China Univ. of Sci. & Tech., 1998
BEng (Chem. Eng.) East China Univ. of Sci. & Tech., 1994

Contact information
Blk E5, 4 Engineering Drive 4, #02-13, Singapore 117576
Tel: (65) 6516 5083    Fax: (65) 6779 1936
Email: chejj@nus.edu.sg

Research Group Website

RESEARCH

Our research is focused on the application of supercomputer simulations and the development of sophisticated statistical-mechanics theories for complex fluids and solid-state materials such as biomolecules, polymers, surfactants, and nanostructures. The objective is to provide microscopic and mesoscopic insights into macroscopic properties, to bridge the gap between physical and engineering sciences in emerging interdisciplinary fields, and subsequently to assist in the rational design of novel materials and the optimization of engineering processes. The modeling projects are collaborated with internal and external experimentalists. Current research activities include, but not limited to:
 

1) Storage, Purification, and Drug Delivery in Hybrid Nanoporous Materials

Metal-organic frameworks (MOFs) have emerged as a new family of hybrid nanoporous materials. Composed of metal-oxide clusters and organic linkers, MOFs possess the largest surface areas ever recorded for crystalline materials. More importantly, the variation of metal oxides and the vast choice of controllable organic linkers allow the surface area, pore size, and functionality to be tailored in a rational manner for designable architectures. MOFs provide a wealth of opportunities for engineering new functional materials and are considered as versatile candidates for storage, separation, sensing, catalysis, and biomedicine applications. A combination of powerful computational tools will be used, in conjunction with experiments, to investigate the interaction, adsorption, diffusion, transport of guest molecules in MOFs. The structure-function prediction methods will be developed to assist in the rational design and important applications of novel nanoporous materials.

2) Molecular Design of Polymer Membranes

Current membrane technologies for hydrogen, natural gas, and syngas are far from perfect. Membrane separation performance is merely average and shows deterioration during use. Breakthroughs in membrane materials research and engineering are urgently needed. In coordination with experimental studies, we aim to develop fundamental guidelines for the molecular design of advanced polymer membranes from the bottom up and for the optimization of operating conditions in large-scale gas separation. This work is very important in advancing the research and development of clean energy for the future.

3) Protein and Pharmaceutical Crystallization

Protein and pharmaceutical crystallization is substantially important in structural proteomics, drug design, protein purification and separation. However, growing a protein crystal from solution is time-consuming and finding suitable crystallization conditions has been achieved mostly by empirical trial-and-error screening methods. We seek to develop theoretical predictive guidelines for the crystallization of proteins and pharmaceuticals, in coordination with experimental studies. The modeling and experimental efforts will be complemented with each other to provide new insights into the molecular engineering of crystallization, and thus to guide the rational design and optimization of crystallization processes.

4) Nanoconfined Fluids in Protein Crystals

With a wealth of fascinating properties, protein crystals can be used for a large number of important applications, e.g., as molecular sieves for the separation of fluids differing in size, shape, and polarity; as catalysts for bioreactions; as scaffolds for constrained nano-materials synthesis. To determine the best candidate among numerous protein crystals for synthesis and testing, the structure-property prediction methods are desired for fluids confined in protein crystals, which could help in understanding crystal function and underlying mechanism. This work employs molecular simulation approaches to obtain atomic-resolution and time-resolved insights into nanoconfined fluids in protein crystals. Better molecular-level understanding leads to accurate descriptions of many important phenomena and processes in biological channels.

5) Pharmaceutical and Chiral Separation

Chiral discrimination between enantiomers is one of important fields in analytical chemistry, especially for pharmaceutical industry, clinical and forensic analysis. In pharmaceutical industry, a large number of drugs currently in use are racemic mixtures. The development of pure enantiomer drugs is of immense importance. Despite the tremendous development of chiral separation techniques, the question remaining is how chiral recognition and separation take place at a microscopic scale. Molecular computation study plays a pivotal role in providing detailed insightful information on the geometry and interaction of inclusion compounds.

6) Bioreactions under Crowded Environment

Biological cells consist of a large number of macromolecular crowders such as polymers, protein tubulins, and actin fibers, which could occupy as much as 40% of the total volume. This physical crowding can significantly alter the biophysical and chemical properties of live cells and can subsequently lead to substantial effects on biomolecular functions and cellular evolution processes. Examples have been demonstrated in protein folding and stability, isomerization, self- or hetero-association, enzyme-catalyzed reactions, and sedimentation equilibria. This program is designed to explore the intriguing crowding effects on chemical and biochemical reactions theoretically as well as experimentally.

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SELECTED PUBLICATIONS

J. W. Jiang, “Charged soc metal-organic framework for high-efficacy hydrogen adsorption and syngas purification: Atomistic simulation study”, AIChE Journal, 55, 2422−2432 (2009).

R. Babarao, J. W. Jiang, “Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: A molecular simulation study”, Journal of American Chemical Society, 131, 11417-11425 (2009).

R. Babarao, J. W. Jiang, “Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworks”, Journal of Physical Chemistry C, 113, 18287-18291 (2009). 

A. Nalaparaju, R. Babarao, X. S. Zhao, J. W. Jiang, “Atomistic insight into adsorption, mobility and vibration of water in ion-exchanged zeolite-like metal-organic frameworks”, ACS Nano, 3, 2563-2572 (2009). 

Z. Q. Hu, J. W. Jiang, “Electrophoresis in protein crystal: Non-equilibrium molecular dynamics simulations”, Biophysical Journal, 95, 4148-4156 (2008). 

R. Babarao, J. W. Jiang, “Molecular screening of metal-organic frameworks for CO2 storage”, Langmuir, 24, 6270-6278 (2008). 

Z. Q. Hu, J. W. Jiang, “Molecular dynamics simulations for water and ions in protein crystals”, Langmuir, 24, 4215-4223 (2008).