Our faculty members take pride in the high quality of our program. They work closely with students in teaching and research laboratories. We strongly encourage our undergraduate students to participate in research with faculty members as early as the summer of their freshmen year. Research opportunities in the department are available for chemistry majors and minor.
|Remi Oki , the department head, Dr. Oki’s research deals with fabrication of nanocomposite inorganic based materials that has significance potential applications in biomedical application especially for organ repair and treatment. Specifically,our research is focused on two primary area; Inorganic materials for bone repair and bone tissue engineering. In this area, we have concentrated on Bioglass composites and nanocomposites based on nano-apatite. The current area of interest is the fabrication of composite materials that will have the potential to locate cancer cells selectively, thermally ablate cancer cells when exposed to light in the Near Infra-red region. In this respect, we are fabricating CuS nanorods of varying aspect ratio to enhance photo-thermal conversion efficiency, when coupled with nanographene functionalized with the target driver|
We are currently studying the dissolution and hydrolysis of cellulose and lignocellulosic biomass using Brönsted acid ionic liquids for the production of ethanol from non-food biomass resources. Metal ion catalyzed degradation of cellulose is another area of interest, and this involves the use of metal catalysts for hydrolysis of cellulose and selective dehydration to produce furan derivatives such as furfural and 5-hydroxymethylfurfural, which are sustainable monomers for the polymer industry. Furthermore, we are investigating the synthesis of next generation biodegradable polymeric materials from these renewable resources based furan derivatives.
Gina’s research is focused on preparation, characterization of transition metal complexes analogous to biological catalyst (enzymes), and their potential application in industrial processes.
Dr. Doctor’s research group has recently prepared some highly active compounds from naturally sulfated polysaccharides by oversulfation, which are effective as anticoagulants and in enhancing the fibrinolytic process. These are being tested in vitro systems under physiological conditions using purified human blood proteins such as thrombin and plasminogen. The results are evaluated by comparing these with heparin, highly sulfated naturally occurring polysaccharide, which is widely used for treatment of cardiovascular problems.
Dr. Fan’s research interests focus on computational modeling the structure, property and design of the new advanced materials such as nanocomposite materials and functionalized materials. The software used in the research includes Gaussian, Materials Studio and Vienna Ab initio simulation package (VASP).Current research activities include 1) Modeling and Simulation of Explosive Detection Polymer; 2) Investigating and characterizing catalytic activity in novel materials and process using experimental and computational techniques; 3) Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems.1) In order to design and develop next generation handheld chemical sensing units for quick detection of explosives and warfare agents, we modeled the properties of various Amplifying Fluorescence Polymer (AFP) materials which was believed capable of detecting TNT with high sensitivity and selectivity. The research efforts focused on understanding the fundamentals of detecting the explosive by these polymer based materials such as the surface chemistry, adsorption concentration, physiology and electronic characterization of the materials. One approach is to model and simulate the atomic level interactions between AFPs and target molecules. Another approach is to model the terahertz spectra of various explosive materials. One hypothesis behind this modeling activity is because most explosive materials, particularly secondary explosives, are molecular solid consisting of large organic compounds that are quite stable. In order for these explosive molecules to function, a large amount of energy will have to be transferred from the phonons to the molecule’s internal vibrations. Even the shock initiation of explosives also introduces the mechanical energies into a bath consisting of the low frequency mode of lattice vibrations. Therefore, one of the key aspect of understanding the reactivity and mechanism of these explosive materials lie under the vibrational energy vs energy barrier of the reaction. Particularly in the past decade, terahertz (THz) spectroscopy has been employed to investigate a variety of materials from solids to gases. The use of this technology as a tool to study materials has been aided by the improvement in THz emitters and sensors. Recently time-domain THz spectroscopy (TDTS) has been shown to be a promising tool in detection solid explosives or explosive related compounds such as DNT, though TDTS for many explosive has been limited to spectral regions less than 3 THz. Therefore, this research can also collaborate with time-domain THz spectroscopy. The knowledge gained can help design and develop such sensing capabilities in the field.2) This research activity is to model novel Pt nanoparticle/polymer hybrid composites and study the material properties of Pt nanoparticles and Pt-nanoparticle/polymer composites to evaluate their ability for applications such as electrochemical sensors and fuel cells. Calculations of physical properties such as electronic structure, lattice vibration, thermodynamic properties, and temperature-pressure dependent mechanical properties will be performed. The task will provide the molecular-level understanding of reaction mechanism and improve “bottom-up” design of new nanoscale composition. The investigation would focus on the key formation steps involving transition state (TS) energy for the rate determining step, nucleation vs stable nanocrystalline products, and a thermodynamic sink. The complication for modeling task resides how to describe the special electrochemical environment at the atomic level where solid-liquid meet, the electrochemical potential and the couple proton-electron transfer. For validation purpose, calculation results will be compared with experimental measurements such as magneto-, polarization, UV-Vis-NIR, Raman, and FTIR spectroscopy.
3) Third research is more of traditional quantum mechanic research to investigate the reaction mechanism and search for the transition state and reaction energy profiles. For example, in the bioenergy sector, Triglycerides, succinic acid, lactic acid, glycerol, 5-hydroxymethylfurfural, furfural, and 4-oxopentanoic acid or levulinic acid produced from plant based biomass are in the forefront of this new generation of feed stocks. 5-Hydroxymethylfurfural and furfural have found a special place in this category of chemicals as these furan-aldehydesare dehydration products of C-6 and C-5 sugars derived from depolymerization of the key biomass polysaccharides cellulose and hemicellulose. During the acid catalyzed dehydration of C-6 sugars to pro-duce HMF, depending on the reaction conditions this furan canundergo rehydration as a subsequent step, resulting a fragmentation to levulinic and formic acids. The C-5 keto acid formedis a versatile building block for the synthesis of various chemicals such as levulinate esters, gamma-valerolactone, 1,4-pentanediol, alpha-angelica lactone, 2-methyltetrahydrofuran (Lange et al., 2012),and delta-amino levulinic acid. A number of these LAderivatives have been used as building blocks for the preparation of polymers as well as fuel precursors. Search the reaction barrier and its reaction energy profile would provide better understand and design of new generation of biofuel process.
|Max Winshell A. Fontus‘s research focuses on using physical and chemical principles for the development of theoretical and computational model. I am particularly interested in the establishment of electrophysiological/metabolomic modeling as a self-consistent and calibration-free entity able to further the understanding of the structure and dynamics of physical and biological complexes.
I am also interested in the evolution of physical laws and principles from the complex and intricate interactions of atomic scale and nanoscale entities.
I am invested in designing and implementing a stand-alone computer simulation for a microbial fuel cell, which should help in the methodic and strategic advancement of this technology as a viable and sustainable source of alternative energy.
Finally, I am involved in STEM education from the K-12 levels and I have teamed up with some Education colleagues in a concerted effort to reduce the persistent STEM achievement gap in our K-12 schools between those from historically underprivileged and underrepresented groups, i.e. our Black and Brown students, and those from White and Asian groups. .
My research Interest falls into the research field of bioorganic chemistry. It is generally summarized as the following. 1) Design synthesis and characterization of compounds as substrates or inhibitors of enzymes in the effort to find the exact function of some enzyme of unknown functions in some organisms and also of enzymes of medicinal interest.
2) Development of green method using an enzyme as a catalyst for organic conversions that can lead to precursors with various applications.
3) Design and synthesis of organic compounds that can mimic the function of enzymes as catalysts for organic reactions. 4) Explore new methods for either organic or organometallic chemistry based on mechanism predictions. Extensive organic synthesis, biological and enzymatic assay are involved in the research. Preparation and characterization of organic compounds are performed routinely in the research
|Hylton McWhinney is interested in surface and interfacial characterizations as it relates to Environmental waste treatment, waste management and waste restoration, sensing and detection of toxic gases and hazardous bio-materials.|
|John Williams is interested on computational chemistry and in the general application of technology in chemical research and teaching.|
In addition, chemistry research opportunities and internships, and coops are also available to our majors outside PVAMU. For more information, contact any member of our faculty and visit the ACS site www.acs.org
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