Research Categories

Chemistry and Chemical Engineering

This category covers:

  • Advanced Chemical Processes
  • Biological Chemistry
  • Catalysis
  • Chiral & Pharmaceutical Engineering
  • Green Chemistry
  • Inorganic chemistry
  • Medicinal Chemistry
  • Molecular Modeling
 
  • Natural Product Synthesis
  • Organic Synthesis
  • Physical Chemistry
  • Process Systems Engineering/Process Control
  • Statistical Thermodynamics
  • Stereochemistry
  • Theoretical / Computational / Physical Chemistry
  • Theoretical Chemistry
  • Spectroscopy
 

Process System and Multi-Scale Modeling
The group focuses on the research subjects of four principles spanning from quantum/statistical mechanics to macroscopic systems; first-principle and ab-initio calculations, molecular modeling and simulation, hydrodynamics, and control and optimization of chemical processes. In our group, while individual subjects are of great importance to pose potential impacts on scientific recognitions, any parallel and series of combination of the specified principles can be autonomously engineered to yield theoretical generality by undertaking inductive and deductive approaches. While our paradigm is based on bridging characteristics of researches, our group takes on the following individual projects as initiatives:

First-Principle and Ab-Initio Calculations
By quantum mechanics and density functional calculations, we study heterogeneous catalytic reactions, surface sciences phenomena, as well as surface thermodynamics and kinetics studies to bridge between surface science’s experiments and real industrial scale reactions.

Molecular Modeling and Simulation
Molecular Dynamics and Monte Carlo simulation methodology are applied for studying defects in crystals, confined fluids, phase equilibria, and fluids in catalytic membrane. Current modules are built upon basis of simple potentials such as hard sphere and square well, and more realistically, Lennard-Jones and Morse potentials. While abstract understandings of the real systems are possible through those models, our intention is to extend the projects by adopting semi-empirical/empirical potentials or by developing one, hence to incarnate real systems.

Hydrodynamics
We develop simplified minimal molecular dynamics model for applications such as microflows, turbulence, and multiphase flows. The ultimate goal is to create the so called minimal molecular Dynamics, which constitutes small but realistic model of fluid flows. In such modeling approaches, one tries to create molecular dynamics stripped to its bare essentials. The basic idea is to create a simple molecular dynamics with smallest possible number of degree of freedoms. The advantage of such an approach is becoming increasingly recognized as for an example: lattice Boltzmann models are now routinely used for computer simulations of fluid flows and for hydrodynamics of complex fluids.

Control and Optimization of Chemical Processes
We develop dynamic models of chemical systems including catalytic reactors, crystallizers, solid oxide fuel cells and bioreactors to better understand their behaviors, optimize their performance in the face of uncertainty and design control structures. In addition, data based methods to detect and diagnose faults in industrial processes and analyze underlying phenomenon in biomedical processes using multivariate statistics are being explored. Chemometric techniques are also being developed to improve the calibration of spectroscopic sensors that forms the basis of on-line process optimization and control.

Related Links:
Centre for Chiral & Pharmaceutical Engineering
Division of Chemistry & Biological Chemistry, School of Physical & Mathematical Sciences

NameResearch Interests
Dr Alessandra BonanniBiosensor technologies Biosensors are analytical tools which combine a biorecognition agent which provides selectivity and a transducer that confers sensitivity and can convert the biorecognition event into a measurable electronic signal. The advantage of using biosensor over traditional techniques is represented by their low costs, small dimensions, portability, and fast response. The different areas for potential biosensor applications are mainly medical diagnosis, environmental monitoring and food analysis. DNA analysis DNA analysis is of extreme importance to solve problems of different nature such as investigation on genetic diseases, detection of food and water contamination by microorganism, studies on breeding origins or tissue matching, and solution of forensic issues. The techniques for genome identification are nowadays mainly based on DNA sequencing by using fluorescent labels and optical detectors. They require a few days for the analysis to be completed and the costs are prohibitive to the general public. Demand has never been greater for innovative technologies which can provide fast, inexpensive and reliable genome information. The focus of my research is on the development of analytical tools (biosensors) for the rapid, reliable and low cost identification of DNA sequences. In order to achieve that, different electrochemical techniques are used for the detection of the analytical signal. The developed biosensors are based on various platforms (such as gold, carbon and silicon) and different nanomaterials (i.e. gold nanoparticles, graphene nanoplatelets and several quantum dots) are employed for the amplification of the obtained signal and the improvement of detection limit. The final step of this work is the application of the developed genosensor to real sample analysis. Once this second part is successfully accomplished, the analytical tool could be eventually integrated into a DNA amplification process, resulting in a portable device for point-of-care diagnostic tests and for very sensitive detection of SNPs correlated to different diseases. Food Analysis This field includes research in the two following areas: - Application of DNA genosensors to identify of DNA sequences correlated to bacteria involved in food contamination (i.e. Salmonella spp, Listeria monocytogenes, Escherichia coli) - Development of electrochemical biosensors for the detection of antioxidant capacity of food and beverages
Prof Atsushi GotoPolymer Chemistry and Polymer Materials 1) Controlled syntheses of polymers 2) Development of new living radical polymerization via organic catalysis 3) Creation of new advance polymer materials using structurally controlled polymers
Prof Bo Gunnar LiedbergThe research interests of Prof. Bo Liedberg can be divided into three main areas Surface Chemistry and Self Assembled Monolayers This part of the research concerns fundamental studies of adsorbates and ultrathin molecular architectures, like Self-Assembled Monolayers (SAMs), on solid supports. The group was very early in studying self-assembly of substituted alkylthiols on gold substrates. A key activity has been to study temperature driven phenomena occurring in such assemblies as well as in adsorbed layers on top such SAMs. Oligo(ethylene glycol) and oligosaccharide SAMs have attracted considerable attention, both experimentally and theoretically, because of their structural characteristics and advantageous properties in contact with biofluids. Another area concerns interfacial water and ice. Temperature programmed studies have been undertaken to improve the understanding of the nucleation and microscopic wetting behavior of water/ice. The complexity of the SAMs has increased over the years and we are today focusing on architectures based on SAMs bearing multivalent chelator heads, helix-loop-helix polypeptides and receptor functions. Bioinspired and Biomimetic Nanoscience This research concerns the development of nanoscale architectures fabricated using either top-down or bottom-up protocols (or a combination of both). We are, for example, developing plasmonic arrays based on 100 nm gold nano dots on silicon and glass surface for amplification of optical fluorescence signals, so-called metal enhanced fluorescence (MEF). We are also developing composite materials based on a combination of de novo designed peptide scaffolds, planar surfaces and nanoparticles of controlled size and shape. A novel concept based on peptide folding has been used for controlled assembly of gold nanoparticles. The group is also involved in the development of Dip Pen Nanolithography (DPN) for patterning of surfaces on the 30-100 nm length scale. This work is performed jointly with a previous student of the group who nowadays is setting up a nanolaboratory at the Institute of Physics, Vilnius. We are also involved in several EC projects where different types of micro- and nanoscale patterning tools are employed for production of coatings for biofouling, sensing and biomedical applications. Optical Biosensors, micro- and nanoarrays The group has a long experience in developing optical transducers for biosensing application. We were the first to demonstrate the use of surface plasmon resonance for studies of bioaffinity interactions at surfaces, a technology that today form the backbone in SPR/Biacore instruments developed for biospecific interaction analysis (BIA). We are today using it in combination with ellipsometric interrogation and imaging optics for microarraying, and in combination with nanoparticle for studies optical enhancement phenomena. This includes, for example, microarray chips for protein multiplexing. The group is also working on the development of generic biochips for studies of ligand-receptor binding. Besides working on microarray fabrication for protein detection and analysis we are also developing biochips for the safety and security area. Selected publications 1. Tinazli, A., Tang, J., Valiokas, R., Picuric, S., Lata, S., Piehler, J., Liedberg, B., Tampe, R., Chem. Eur. J. 11, 5249-5259 (2005). 2. Aili, D., Enander, K., Tai, F-I., Baltzer, L., Liedberg, B., Angew. Chem., 120, 5636-5638 (2008). 3. Aili, D., Enander, K., Baltzer, L., Liedberg, B., Nano Letters, 8, 2473-2478 (2008). 4. Andersson, O., Ulrich, C., Björefors, F., Liedberg, B., Sensors&Actuators B: Chemical, 134, 545-550 (2008). 5. Klenkar, G., Liedberg, B., Anal. Bioanal. Chem. 391, 1679-1688 (2008). 6. Aili, D., Selegård. R., Baltzer, L., Enander, K., Liedberg, Small, 5, 2445-2452 (2009). 7. Lee, H.-H., Ruzele, Z., Malysheva, L., Onipko, A., Gutes, A., Björefors, F., Valiokas, R., Liedberg, B., Langmuir, 25(24), 13959–71 (2009).
Assoc Prof Cai WenjianProf Cai's areas of expertise are system modelling, control and optimization, multivariable system identification and control, sensor and instrumentation, mechanical system simulation and design, and intelligent systems. His current research works focus on industry applications in building HVAC processes, renewable energy processes and environmental processes.
Prof Chan Bee Eng, MaryHer main research interests are in polymers in nanoscience and biotechnology. She has published extensively, with more than 240 papers in top-tier journals. She is a leader in the field of antibacterial and antibiofilm polymers. Her group has invented a new class of potent cationic antimicrobial polymers which are non-toxic and biocompatible. Her antibacterial polymers are more environmentally friendly than current disinfectives and are being applied as device coatings and solutions to fight the global Antimicrobial Resistance (AMR) public health crisis. These new antimicrobial polymers have been reported in Angewandte Chemie (2020), Chemical Science (2020), Nature Communications (2019), Nano Letters (2018), ACS Nano (2015), Advanced Materials (2012) and Nature Materials (2011). Her polymers are explored for human and animal infections. The key inventions of Mary include glycosylated block co-beta-peptides that can eradicate biofilm and persister bacteria that are not easily treatable by classical antibiotics and which are the cause of recurrent infections. She also invented a series of polyimidazoliums that have antibiotic-like properties and ultra-high selectivity window, so that these can be exploited in complex consumer care products. She pioneered microporous antibacterial hydrogels that kill bacteria through acting as an anion sponge. These hydrogel coatings have been applied to contact lens and wound dressing Her patents have been used by/licensed to companies. Professor Mary Chan contributes actively to the industry through industry cooperation projects, consultancy and licensing of her technologies.
Prof Chen XiaodongCurrently, Prof. Chen's research focuses on two directions: (1) Integrated nano-bio interface: to develop programmable nanostructure-biomaterial hybrid systems for monitoring, manipulating, and mimicking biological processes. (2) Programmable materials for energy conversion: to explore programmable modules for electrochemical energy conversion and storage.
Assoc Prof Chew Jia WeiFluidized bed technology represents an important industrial application, spanning energy production, chemical synthesis, and pharmaceutical processes, among others. However, due in part to the limitations of measurement techniques, processes employing particulate flows often operate below design capacity, and operations are generally based on experience rather than theory. Thus, my research focuses on the important need for the development of measurement and/or analytical solutions for understanding and diagnostic purposes. Another area of research is scaling analysis of fluidized bed systems to develop design heuristics. In fluidized bed systems an added complexity involves instabilities that have to be included in a comprehensive model. To date, the prediction of the characteristic instability length (e.g., the bubble or cluster size) remains elusive, despite its importance in enhancing our comprehension of various phenomena (e.g., species segregation and clustering) in polydisperse fluidized beds. To this end, systematic scaling analysis is expected to be useful in the design and optimization of fluidized bed systems. Membrane technology also spans wide-ranging applications, such as water purification, gas separation, and dialysis. However, optimal performance remains elusive due inevitably to concentration polarization and fouling. Specifically for membrane distillation, although rigorous equations have been developed, the inability to account for the wide spectrum of pore sizes of the membrane and/or biofouling layer inhibits the use of such models for predicting the performance. In particular, membrane distillation enables the production of potable water using waste heat from industrial processes, thus makes for a promising Green Technology. Hence, one area of my research will be towards developing new techniques for characterizing pore sizes (such as evapoporometry), which is expected to lead to a better understanding and optimization of membrane processes. Another thrust involves study of an integrated hybrid process comprising a fluidized bed and a membrane for water purification. More specifically, the addition of particles to a tubular membrane module has been shown to significantly enhance the water permeation flux due to promoting turbulence. For the system to become a feasible and reliable method for separations, further enhancement of performance is warranted. https://sites.google.com/site/jiachew/
Prof Chi Yonggui RobinOrganoCatalysis, Chemical Synthesis, Functional Molecules
Prof Chiba ShunsukeOrganic Synthetic Chemistry 1) Development of New synthetic Reactions 2) Synthesis of Natural and Unnatural Products
Assoc Prof Chong Tzyy HaurMembrane Process Intensification: Engineering for Efficiency and Sustainability in Water-Energy-Environment Nexus • Desalination and reclamation, water and wastewater treatment, industrial applications • Membrane fouling mechanisms, control strategies and fouling sensors • Process intensification, enhanced module and system design • Hybrid membrane chemical and bio-reactors