Development of deterministic and non-deterministic modelsfor physical systems, engineering applications, and simulation tools for case studies and projects.
Senior Design provides, over the course of two semesters, collaborative design experiences with a problems of industrial or societal significance. Projects can originate with an industrial sponsor, from an engineering project on campus, or from other industrial or academic sources. In all cases, a project is a capstone experience that draws extensively from the student's engineering and scientific background and requires independent judgments and actions. Advice from the faculty and industrial sponsors is made readily available. The projects generally involve a number of unit operations, a detailed economic analysis, simulation, use of industrial economic and process software packages, and experimentation and/or prototype construction. The economic thread initiated in Design VI is continued in the first semester of Senior Design by close interaction on a project basis with E 421. Leadership and entrepreneurship are nourished throughout all phases of the project. The project goals are met stepwise, with each milestone forming a part of a final report with a common structure.
This course supplements the clasical undergraduate thermodynamics course by focusing on physical and thermodynamic properties, and phase equilibria. A variety of equations of state, and their applicability, are introduced as are all of the important liquid activity coefficient equations. Customization of both vapor and liquid equations is introduced by appropriate methods of applied mathematics. Vapot-liquid, liquid-liquid, vapor-liquid-liquid and solid-liquid equilibria are considered with rigor. Industrial applications are employed. A variety of methods for estimating physical and thermodynamic properties are introduced. Students are encouraged to use commercial software in applications. The course concludes with an introduction to statistical thermodynamics.
MT 603:Thermodynamics and Reaction Kinetics of Solids
The principal areas of concentration include a review of thermodynamic laws applying to closed systems, chemical potentials and equilibria in heterogeneous systems, fugacity and activity functions, solution thermodynamics, multicomponent metallic solutions, the thermodynamics of phase diagrams and phase transformations.
This course deals with the fundamentals and applications of nanoscience and nanotechnology. Size-dependent phenomena, ways and means of designing and synthesizing nanostructures, and cutting-edging applications will be presented in an integrated and interdisciplinary manner.
NANO 525:Techniques of Surface and Nanostructure Characterization
Lectures, demonstrations and laboratory experiments, selected from among the following topics, depending on student interest: vacuum technology; thin-film preparation; scanning electron microscopy; infrared spectroscopy, ellipsometry: electron spectroscopies-Auger, photoelectron, LEED; ion spectroscopies SIMS, IBS, field emission; surface properties-area, roughness, and surface tension.
CHE 555:Catalysis and Characterization of Nanoparticles
Most processes in petroleum and chemical industries utilize catalytic reactions. Moreover, many emerging technologies in the energy sector and in green chemistry for sustainability rely on catalysis. This course provides the fundamentals of synthesis, characterization and testing of catalytic materials with an emphasis on metal and metal oxide nanoparticles, the most widely used class of catalysts. Methodologies for development of molecular-level reaction mechanisms, material structure-activity relations and kinetic models are described. The course is essential for anyone planning a career in the chemical industry. It is recommended for all professionals working with nanoparticles and also with diverse applications where the solid-gas interface is important.
MT 555:Catalysis and Characterization of Nanoparticles
Most processes in petroleum and chemical industries utilize catalytic reactions. Moreover, many emerging technologies in the energy sector and in green chemistry for sustainability rely on catalysis. This course provides the fundamentals of synthesis, characterization and testing of catalytic materials with an emphasis on metal and metal oxide nanoparticles, the most widely used class of catalysts. Methodologies for development of molecular-level reaction mechanisms, material structure-activity relations and kinetic models are described. The course is essential for anyone planning a career in the chemical industry. It is recommended for all professionals working with nanoparticles and also with diverse applications where the solid-gas interface is important.
NANO 555:Catalysis and Characterization of Nanoparticles
Most processes in petroleum and chemical industries utilize catalytic reactions. Moreover, many emerging technologies in the energy sector and in green chemistry for sustainability rely on catalysis. This course provides the fundamentals of synthesis, characterization and testing of catalytic materials with an emphasis on metal and metal oxide nanoparticles, the most widely used class of catalysts. Methodologies for development of molecular-level reaction mechanisms, material structure-activity relations and kinetic models are described. The course is essential for anyone planning a career in the chemical industry. It is recommended for all professionals working with nanoparticles and also with diverse applications where the solid-gas interface is important.
EN 555:Catalysis and Characterization of Nanoparticles
Most processes in petroleum and chemical industries utilize catalytic reactions. Moreover, many emerging technologies in the energy sector and in green chemistry for sustainability rely on catalysis. This course provides the fundamentals of synthesis, characterization and testing of catalytic materials with an emphasis on metal and metal oxide nanoparticles, the most widely used class of catalysts. Methodologies for development of molecular-level reaction mechanisms, material structure-activity relations and kinetic models are described. The course is essential for anyone planning a career in the chemical industry. It is recommended for all professionals working with nanoparticles and also with diverse applications where the solid-gas interface is important.
Chemical kinetics and reaction mechanisms on surfaces of catalytic nanoparticles:
Research in the Catalytic Nanoparticles Lab focuses on reaction mechanism studies on surfaces of solid catalysts for petroleum refining and chemical industries. The scale gap between observable reaction rates and catalytic surface reactions on the nanoscale is bridged through iterative cycles of experimental catalyst characterization and testing in combination with DFT calculations. Experimental information establishes the basis for the selection of models and the level of theory for DFT calculations and then, in turn, results of the DFT calculations help to deconvolute and better interpret experimental data. In contrast with traditional catalyst models that assume a static surface, our approach of combining kinetic studies, IR and Raman spectroscopic measurements and DFT calculations with vibrational analyses allows us to develop new methodologies for describing dynamic catalytic surface changes under reaction conditions and, consequently, for a transformational improvement in the description, control and further development of catalytic processes.
Experience & Service
Institutional Service
2009 - Present: Stevens Patent Committee.
Experience
1991-1995Research Engineer, UOP, Guildford, Surrey, UK and Des Plaines, Illinois.
Tao Chen, Jih-Mirn Jehng, Israel E. Wachs, Simon G. Podkolzin. "Identification of oxygen species active in ethylene epoxidation on silver catalysts with Raman spectroscopy and DFT calculations", International Congress on Catalysis, Munich, Germany, 2012 .
Jie Gao, Haibo Zhao, Xiaofang Yang, Simon G. Podkolzin, Bruce E. Koel. "Experimental spectroscopic and computational DFT studies of the mechanism of acetylene conversion to benzene on Pt-Sn alloys", American Chemical Society National Meeting, San Diego, CA, 2012 .
Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Identification of catalytic molybdenum nanostructures on ZSM-5 for natural gas processing based on DFT calculation and operando molecular spectroscopy", American Chemical Society National Meeting, San Diego, CA, 2012 .
Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Identification of Supported Molybdenum Nanostructures for Catalytic Methane Aromatization with Operando Molecular Spectroscopy and DFT Calculations", Nanotechnology Today Conference, Kona, HI, 2011 .
Jie Gao, Emiel de Smit, George B. Fitzgerald, Adeniyi Lawal, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations", 22nd North American Catalysis Society Meeting, Detroit, MI, 2011 .
Jie Gao, Jih-Mirn Jehng, George B. Fitzgerald, Israel E. Wachs, Simon G. Podkolzin. "Investigation of methane aromatization over Mo/ZSM-5 catalysts with DFT calculations and operando Molecular spectroscopy", 22nd North American Catalysis Society Meeting, Detroit, MI, 2011 .
Tao Chen, Amrita Pal, Jih-Mirn Jehng, Israel E. Wachs, Simon G. Podkolzin. "Identification of catalytic active oxygen species on alumina-supported silver nanoparticles with in situ Raman spectroscopy and DFT calculations", 22nd North American Catalysis Society Meeting, Detroit, MI, 2011 .
Jih-Mirn Jehng, Jie Gao, Simon G. Podkolzin, Israel E. Wachs. "Investigation of methane conversion to benzene over Mo/ZSM-5 catalysts with operando molecular spectroscopy and DFT calculations", American Chemical Society National Meeting, Anaheim, CA, 2011 .
Jie Gao, Emiel de Smit, George B. Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations", American Chemical Society National Meeting, Anaheim, CA, 2011 .
Tao Chen, Jih-Mirn Jehng, Amrita Pal, Simon G. Podkolzin, Israel E. Wachs. "Identification of catalytic active oxygen species on alumina-supported silver nanoparticles with in situ Raman spectroscopy and DFT calculations", American Chemical Society National Meeting, Anaheim, CA, 2011 .
Israel E. Wachs, Jih-Mirn Jehng, Simon G. Podkolzin. "Investigation of Methane Aromatization Over Mo/ZSM-5 Catalysts with Operando Spectroscopy and DFT Calculations ", 2010 AIChE Annual Meeting, Salt Lake City, Utah .
Yong-Ming Dai, Jih-Mirn Jehng, Simon G. Podkolzin, Bhairavi Modak, Israel E Wachs. "Mo/ZSM-5 catalysts with operando spectroscopy and DFT calculations", ACS National Meeting, Boston, MA 2010 .
Jie Gao, Emiel de Smit, George Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations", Gordon Conference on Catalysis, June 2010 .
Yong-Ming Dai, Jih-Mirn Jehng, Jie Gao, Simon G. Podkolzin, Israel E. Wachs. "Investigation of Methane Aromatization over Mo/ZSM-5 Catalysts with Operando Molecular Spectroscopy and DFT Calculations", 9th Novel Gas Conversion Symposium, Lyon, France, May 2010 .
Jie Gao, Emiel de Smit, George Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin. "Dynamic characterization of surfaces of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations", Download (703 kb PDF) 9th Novel Gas Conversion Symposium, Lyon, France, May 2010 .
Simon G. Podkolzin. (Feb 01, 2010). "Reaction Mechanism Studies on Surfaces of Catalytic Nanoparticles with Kinetics, Spectroscopy and DFT Calculations", Invited lecture at the New Jersey Institute of Technology. Presentation details .
Simon G. Podkolzin. "DFT calculations for reaction mechanism studies on solid surfaces", Invited Lecture – Lehigh University, October 21, 2009. Download (75 kb PDF).
Simon G. Podkolzin, T. Alexander Nijhuis. "Spectroscopic and DFT computational study of TiO2 catalyst deactivation in propylene selective oxidation", Presentation at the 238th ACS National Meeting, Washington, DC, August 16-20, 2009. Download (247 kb PDF) Abstract at ACS .
Journals
Kim, J., L.A. Welch, A. Olivas, S.G. Podkolzin, and B.E. Koel. "Adsorption and Decomposition of Cyclohexanone (C6H10O) on Pt(111) and the (2 × 2) and (√3 × √3)R30°-Sn/Pt(111) Surface Alloys", Langmuir 26(21), 16401-16411, 2010, Publication details .
Kim, J., J. Fu, S.G. Podkolzin, and B.E. Koel. "Studies of ethylene oxide adsorption on Pt-Sn alloys with TPD, HREELS, UPS, and DFT calculations", Journal of Physical Chemistry C, 114(40), 17238-17247, 2010, Publication details .
Hickman, D.A., M.E. Jones, Z.R. Jovanovic, M.M. Olken, S.G. Podkolzin, E.E. Stangland, and R.K. Thompson. "Reactor Scale-up for Fluidized Bed Conversion of Ethane to Vinyl Chloride", Industrial & Engineering Chemistry Research, 49(21), 10674-10681, 2010, Publication details .
Alwies W. A. M. van der Heijden, Simon G. Podkolzin, Mark E. Jones, Johannes H. Bitter, Bert M. Weckhuysen. "Catalyzed Hydrogen-Chlorine Exchange between Chlorinated Hydrocarbons under Oxygen-Free Conditions", Angewandte Chemie International Edition 47(27), 5002-5004, 2008. Publication details .
Simon G. Podkolzin, Eric E. Stangland, Mark E. Jones, Elvira Peringer, and Johannes A. Lercher. "Methyl Chloride Production from Methane over Lanthanum-Based Catalysts", Journal of the American Chemical Society 129(9), 2569-2576, 2007. Publication details .
Simon G. Podkolzin, Eric E. Stangland, Albert E. Schweizer, and Mark E. Jones. "Oxidative halogenation of C1 hydrocarbons to halogenated C1 hydrocarbons", Patent publication WO 2006 118935, 2006. Publication details .
Elvira Peringer, Simon G. Podkolzin, Mark E. Jones, Roberta Olindo and Johannes A. Lercher. "LaCl3-based catalysts for oxidative chlorination of CH4", Topics in Catalysis 38(1-3), 211-220, 2006. Publication details .
Simon G. Podkolzin; Olga V. Manoilova; and Bert M. Weckhuysen. "Relative Activity of La2O3, LaOCl, and LaCl3 in Reaction with CCl4 Studied with Infrared Spectroscopy and Density Functional Theory Calculations", Journal of Physical Chemistry B 109(23), 11634-11642, 2005. Publication details .
David G. Barton and Simon G. Podkolzin. "Kinetic Study of a Direct Water Synthesis over Silica-Supported Gold Nanoparticles", Journal of Physical Chemistry B 109(6), 2262-2274 2005. Publication details .
Manoilova, Olga V.; Podkolzin, Simon G.; Tope, Balarishna; Lercher, Johannes; Stangland, Eric E.; Goupil, Jean-Michel; Weckhuysen, Bert M.. "Surface acidity and basicity of La2O3, LaOCl, and LaCl3 characterized by IR spectroscopy, TPD, and DFT calculations", Journal of Physical Chemistry B 108(40), 15770-15781, 2004. Publication details .
Simon G. Podkolzin, ; Rafael Alcala; James A. Dumesic. "Density functional theory studies of acetylene hydrogenation on clean, vinylidene- and ethylidyne-covered Pt(111) surfaces", Journal of Molecular Catalysis A: Chemical 218(2), 217-227, 2004. Publication details .
Van der Avert, Pieter; Podkolzin, Simon G.; Manoilova, Olga; De Winne, Hendrik; Weckhuysen, Bert M.. Low-temperature destruction of carbon tetrachloride over lanthanide oxide-based catalysts: from destructive adsorption to a catalytic reaction cycle, Chemistry - A European Journal 10(7), 1637-1646, 2004. Publication details .
Simon G. Podkolzin; Rafael Alcala; Juan J. de Pablo; James A. Dumesic. "Monte Carlo Simulations of Reaction Kinetics for Ethane Hydrogenolysis over Pt ", Journal of Physical Chemistry B 106 (37), 9604-9612, 2002. Publication details .
Podkolzin, S. G.; Watwe, Ramchandra M.; Yan, Qiliang; de Pablo, Juan J.; Dumesic, James A.. "DFT Calculations and Monte Carlo Simulations of the co-Adsorption of Hydrogen Atoms and Ethylidyne Species on Pt(111)", Journal of Physical Chemistry B 105 (36), 8550-8562, 2001. Publication details .
Podkolzin, S. G.; Shen, Jianyi; De Pablo, Juan J.; Dumesic, James A.. "Equilibrated adsorption of CO on silica-supported Pt catalysts ", Journal of Physical Chemistry B 104 (17), 4169-4180, 2000. Publication details .
Shen, Jianyi; Hill, Josephine M.; Watwe, Ramchandra M.; Podkolzin, S. G.; Dumesic, J. A.. "Ethylene adsorption on Pt/Au/SiO2 catalysts", Catalysis Letters 60, 1-9, 1999. Publication details .
Natal-Santiago, M. A.; Podkolzin, S. G.; Cortright, R. D.; Dumesic, J. A.. "Microcalorimetric studies of interactions of ethene, isobutene, and isobutane with silica-supported Pd, Pt, and Pt/Sn", Catalysis Letters 45, 155-163, 1997. Publication details .
