Annual Chemical and Biochemical Engineering Graduate ...

3rd Annual Chemical and Biochemical Engineering Graduate Research Symposium

Schedule

INTRODUCTION SESSION

LOCATION: Busch Student Center – Multipurpose Room

8:30 – 9:00 Continental Breakfast/Registration 9:00– 9:20 Graduate Program Director and Department Chair Opening

Remarks 9:20 – 9:30 GSO President Program Introduction and Kickoff Announcement

of Oral and Poster Presentation Judges

ORAL PRESENTATIONS SESSION

LOCATION: Busch Student Center – Multipurpose Room

9:30 – 9:45 Sean Burgess – Dr. Neimark Research Group

Adhesion and Translocation of Nanoparticles through Lipid Bilayers Studied By Mesoscale Simulations

9:45 – 10:00 Jonathan Colon – Dr. Neimark Research Group

Characterization of Polyelectrolyte Membranes with in-situ Metal-Oxide Nanoparticles

10:00 – 10:15 Trevan Locke – Dr. Sofou Research Group Membrane Activity of Phase-separating Liposome-Anchored GALA

10:15 – 10:30 Parham Farzan – Dr. Ierapetritou Research Group

Optimization of Bioreactor Operation

10:30 – 10:45 Coffee Break

10:45 – 11:00 Alec Hook * – Dr. Celik Research Group

A First Principles Studies on the Effect of Ti3+ in TiO2 Catalyzed Methane Steam Reforming * Student Graduating Before May 2017

11:00 – 11:15 Harini Kantamneni – Dr. Roth & Dr. Moghe Research Group

Multi-organ metastatic lesion surveillance using rare earth albumin nanocomposites

11:15 – 11:30 M. Sebastian Escotet-Espinoza – Dr. Ierapetritou & Dr. Muzzio Research Group Correlation of Unit Operation Models to Raw Material Properties: Moving Towards In silico Modeling of Drug Product Manufacturing


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NOTE: Q&A included in the presentation time (2 minutes). No extensions allowed.

POSTER PRESENTATIONS SESSION

LOCATION: Busch Student Center – International Lounge

8:00 – 8:30 Poster Set-Up and Preparation 1:00 – 2:30 Poster Presentations and Judging Session 2:30 – 2:40 GSO President Final Remarks

AWARD CEREMONY AND MIXER

LOCATION: Student Center – Multipurpose Room & International Lounge 2:40 – 3:00 Awards Ceremony – Presented by Graduate Program Director and

Department Chair “Best Oral & Poster Presentation” Judges Acknowledgement Closing Remarks

3:00 – 3:45 Industry, Professor and Student Mixer 3:45 – 4:00 Poster Takedown

11:30 – 12:15 Invited Keynote Speaker Arthur Andrews, PhD Enabling Drug Development Through Science and Engineering: How a Cross-disciplinary Perspective Has Made a Difference in Pharmaceutical R&D

12:15 – 1:15 Lunch – in MPR B


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Busch Student Center Map

Registration Desk Poster Session Lunch

MPR B Main Event

MPR A


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About Graduate Program Director and Department Chair Dr. CHARLES M. Roth is Professor of Chemical & Biochemical Engineering and of Biomedical Engineering at Rutgers. Dr. Roth received his B.S.E. in Chemical Engineering from University of Pennsylvania in 1989 and his Ph.D. in Chemical Engineering from University of Delaware in 1994. He was then a postdoctoral associate at Massachusetts General Hospital and Shriners Burns Hospital and was subsequently Staff Scientist with faculty appointment at Harvard Medical School before moving to Rutgers in 2000. Dr. Roth’s main research interests are in the areas of nanomedicine, with an emphasis on gene silencing technologies, targeted delivery for therapeutics and imaging, and engineering approaches to cancer. Dr. Roth has initiated several new programs at Rutgers, including the Biomedical Engineering Honors Academy, and he served as founding Director of the NSF-funded REU Site Program in Cellular Bioengineering: From Biomaterials to Stem Cells from 2010-2012. Dr.

Roth has received several awards including the NSF CAREER award, the Warren L. Susman Award for Excellence in Teaching (University-wide), induction into the American Institute of Medical and Biological Engineering and the 2015 Rutgers Outstanding Engineering Faculty award. He currently serves as the Graduate Program Director for Chemical and Biochemical Engineering.

Dr. Marianthi Ierapetritou is a Professor and Chair of the Department of Chemical and Biochemical Engineering at Rutgers University in Piscataway, New Jersey. She obtained her BS from National Technical University in Athens, Greece (magma cum laude), her PhD from Imperial College (London, UK) in 1995 and subsequently completed post-doctoral research at Princeton University (Princeton, NJ) before joining Rutgers University in 1998. Prof. Ierapetritou’s expertise is in the area of process systems engineering. Her research interests consider the development of methodologies for the efficient modeling and optimization of process design and operations problems. She considers a variety of applications of systems engineering and she currently has activities in the areas of (a) pharmaceutical manufacturing, (b) biomass conversion to chemicals, (c) integration of scheduling and control; and (d) supply chain management. She has published more than 180 papers and presented in national and international conferences (160 presentations). Among her accomplishments are the Teaching Excellence Award this year voted by the students at Rutgers School of Engineering, the Outstanding Faculty Award in 2012, the Rutgers Board of Trustees Research Fellowship for Scholarly Excellence in 2004, and the prestigious NSF CAREER award in 2000.

Prof. Ierapetritou is an active member of AIChE where she is currently the chair of the CAST division and she has been in the scientific committee of more than 12 international conferences. In 2008 she was the chair of the FOCAPO 5th international conference. She is an active educator both in the classroom teaching graduate and undergraduate classes in the Chemical Engineering department and as an advisor currently supervising the Ph.D. of 7 students and 2 postdoctoral fellows. She has graduated 20 PhD students. She is also currently acting as a president of CACHE, a not-for-profit organization that promotes development of educational aids for the chemical engineering profession.


About the Keynote Speaker Art is Senior Director, Drug Product Development in Janssen R&D, LLC, the pharmaceutical company of Johnson & Johnson. He manages a global group of team leaders, responsible for the process development and technology transfer to commercial manufacturing for Janssen’s small molecule drug portfolio. He has been with J&J for 11 years, most of it in small molecule drug product development, but also spent several years leading the development of a large molecule biologic drug. Before joining J&J, Art worked for 28 years at Merck

& Co., Inc., with roles in R&D strategy, R&D operations, and chemical process and analytical development supporting Merck’s drug development programs. He received degrees in Chemical Engineering from Manhattan College (BE), California Institute of Technology (MS) and Rutgers University (PhD, 2000)

Enabling Drug Development Through Science and Engineering: How a Cross-disciplinary Perspective Has Made a Difference in Pharmaceutical R&D Prior to World War II, the discipline of chemical engineering was focused on the challenges of process design and optimization in large scale industries - petroleum, petrochemicals, and commodity chemicals. Chemistry was left to the chemists, and engineers focused on the empirical aspects of heating, cooling, reacting, separating, and moving materials between unit operations. After the war, the development of chemical engineering science, largely at American universities, enabled a more fundamental treatment of processes based on reaction kinetics, thermodynamics, and the principles of heat, mass, and momentum transfer. This growing knowledge had a positive impact in the commodity arena, but also opened up new arenas for the chemical engineer in understanding and optimizing processes for polymers, fine chemicals, fermentation products, and more recently, biologics and novel materials. Chemical engineering became an inherently cross-disciplinary field, and engineers quickly learned that partnering with other scientific disciplines was essential in extending the utility of their newer tools. Although chemical and biochemical engineering have developed a good cross-disciplinary foundation in the pharmaceutical industry, it’s not fully mature; practically speaking, the low volume and high selling price of pharmaceuticals historically have not provided the typical optimization drivers that exist in other industries. Nonetheless, the pharmaceutical industry is encountering a more cost competitive business environment, compressed timelines, and higher regulatory expectations for process robustness and product consistency. These evolving challenges require a greater cross-disciplinary partnering between engineering and science in order to make a difference. Several examples of successful process development based on this partnering will be provided in the presentation.


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Abstracts for Oral Presentations

1. Name: Sean Burgess Research Advisor: Dr. Neimark Presentation Title: Adhesion and Translocation of Nanoparticles Through Lipid Bilayers Studied by Mesoscale Simulations Abstract The current study investigates the mechanisms of nanoparticle adhesion to and penetration through LB membranes. For this purpose, we construct a soft-core coarse-grained models of hydrophobic nanoparticle and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayer membrane maintained under constant surface tension conditions using a plank, to which a constant force is applied. In a series of dissipative particle dynamics simulations, we consider NP transport across the LB membrane. The free energy landscape of the NP in the bilayer vicinity is explored using the ghost field method that emulates a lab experiment performed with optical tweezers. Hydrophobic particles adsorb a self-assembled monolayer of lipid. As the NP approaches the LB, the latter deforms. The deformation is followed by a spontaneous fusion of the freestanding bilayer and the adsorbed monolayer and particle incorporation inside the hydrophobic inner space of LB. The encapsulation stage where NP is captured by LB corresponds to a free energy minimum. The transition between a free and encapsulated NP is associated with a free energy barrier. The barrier is insignificant when NP is smaller than LB width but increases rapidly with the NP diameter. NP escape from the LB membrane is also associated with deformation of the latter and a free energy penalty. The free energy barrier associated with NP escape decreases with the NP size, that is, shows a tendency opposite to the entry barrier. We also explore average translocation time using the Fokker-Plank method, as well as surface tension required to rupture the bilayer.


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2. Name: Jonathan Colón Ortiz

Research Advisor: Dr. Neimark Presentation Title: Characterization of Polyelectrolyte Membranes with in-situ Metal-Oxide Nanoparticles Abstract Formation of nanocomposites by in-situ growth of metal-oxide nanoparticles (MONP) in polyelectrolyte membranes (PEM) has been quite appealing for several potential applications such as: fuel cells, water purification, and protective barriers against chemical warfare agents (CWA). PEM micro-structure can serve as capping agents for the nanoparticles and depending on PEM conditions (humidity, degree of swelling, solvents present) in-situ grown nanoparticles can adopt various shapes and sizes. Among several potential applications this paper is focused on PEM-MONP composites for self-detoxifying composite PEM barriers against CWA. These PEM have self-assembled interconnected hydrophilic and hydrophobic sub-domains that provide perm-selective properties and good transport of water vapor, while acting as a barrier against dangerous substances. PEM ion-exchange capabilities have been used for the in-situ formation of MONP within PEM at various conditions to observe the influence of PEM micro-structure on MONP growth. Transmission and scanning transmission electron microscopy (TEM/STEM) were used to observe MONP growth and particle size distribution within PEM. X-ray diffraction (XRD) was used to analyze crystalline structure of MONP. Various spectroscopic techniques (NMR, XPS, EDS) were used to: assess chemical states of MONP within PEM, analyze permeation of CWS, uniformity of MONP distribution within PEM at various conditions.


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3. Name: M. Sebastian Escotet-Espinoza

Research Advisor: Dr. Ierapetritou, Dr. Muzzio Presentation Title: Correlation of Unit Operation Models to Raw Material Properties: Moving Towards in silico Modeling of Drug Product Manufacturing Abstract Development of process models for pharmaceutical processing will be crucial to the enhancement of process knowledge, optimization of systems, aid in designing control strategies, and help understand and mitigate risks associated. The objective of this study is to develop a proof-of-concept methodology to correlate material properties to equipment and process performance using semi-empirical models, specifically compression models, and predict model coefficients. The experiments were performed using lactose, microcrystalline cellulose, and acetaminophen. The excipients were blended with varying levels of magnesium stearate ranging from 0.25 – 1.5% and their material properties were measured. The material properties measured for these blends were compressibility, permeability, cohesion, density, and particle size. Principal Component Analysis (PCA) was performed to understand the operating material property design space. After tablet compaction, the compression data values were regressed to the unknown coefficients of the Kawakita compression model and the Kuentz hardness equation. Partial Least Square (PLS) regression was performed using the regressed coefficient values to obtain a linear correlation between the regressed coefficients and the original blend material properties. The PLS model regression presented than 7% error for calibration points and less than 12% error for validation points. The results obtained indicate that correlations between material properties and semi-empirical model coefficients are feasible and it is possible to predict the response of model coefficients with decent accuracy. This work can be used as a basis to expand process parameter correlations to semi-empirical models of other unit operations involved in pharmaceutical processing in the future.


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4. Name: Parham Farzan

Research Advisor: Dr. Ierapetritou Presentation Title: Optimization of Bioreactor Operation Abstract The objective is to find the optimum operational condition for a bioreactor which maintains the environment in such a way that enhances growth, viability and productivity of organisms. Because of the biological activities, operation is inherently a dynamic problem. Characterization of biological processes is achieved by simulating relevant portions of metabolic activities that control the production of product of interest. Taking advantage of a trusted metabolic model, good local solvers and a carefully stated optimization formulation the optimal feeding scenario of a fed-batch bioreactor can be obtained. Mammalian cells possess the necessary cellular machinery to manufacture large proteins with the necessary post-translational modifications and have become the platform of choice for producing complex therapeutic proteins. The specific aspects of large scale mammalian cell culture demands improvements in the modeling framework to consider both biology and hydrodynamics of the system and their integration. Utilization of dynamic computational fluid dynamics (CFD) simulation to capture hydrodynamics when processing time is a matter of days is computationally infeasible. To tackle this problem first steady state solutions of the two phase flow in a bioreactor under defined operational conditions are calculated. These solutions contain zonal information on flux, gas volume fraction, dissipation of mechanical energy and volumetric mass transfer coefficient. Change in operational conditions is modeled by transitioning between pre-defined steady states. Then the problem is solved dynamically to obtain the evolution of bio-phase. Finally, the optimal transition times are found using global optimization methods or basic algorithms such as exhaustive enumeration.


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5. Name: Alec Hook

Research Advisor: Dr. Celik Presentation Title: A First Principles Studies on the Effect of Ti3+ in TiO2 Catalyzed Methane Steam Reforming Abstract Energy has been introduced as one of the biggest crises of the 21st century. While there are various energy sources, many do not burn clean and release carbon dioxide. Hydrogen gas has obtained much of its acclaim as a clean burning fuel and its use with fuel cells with high efficiency. One of the primary sources of hydrogen gas is methane steam reforming (MSR).

CH4 + 2 H2O → CO2 + 4 H2 One of the main issues with MSR is its endothermicity and high operation temperature. In order to run at these conditions, half the methane is burned simply to heat the reactor leading to low efficiency. TiO2 can be used as a photocatalyst to alleviate the energy requirements. Ti3+ centers are often introduced to decrease the effective band gap and increase the absorbance; however, the effect of Ti3+ centers on reaction kinetics is not well studied. This study is focused on the effect of Ti3+ centers upon the kinetics of methane steam reforming. Ti3+ centers from hydrogen donators and oxygen vacancies have no effect on methyl binding energy. The primary effect of oxygen vacancies is as structural defects and not the creation of Ti3+ centers.


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6. Name: Harini Kantamneni

Research Advisor: Dr. Roth, Dr. Moghe Presentation Title: Multi-organ metastatic lesion surveillance using rare earth albumin nanocomposites Abstract The early detection of distant metastatic lesions in breast cancer remains a major challenge due to the lack of sensitive imaging methods to detect small cancerous lesions. While the cancer therapeutic strategies targeted to the primary sites of cancer have led to improved efficacy outcomes, strategies to detect and manage early metastases have been limited, which has led to poor prognosis of survival. Optical imaging modalities have the potential for molecular and real-time profiling of metastases but are limited by the tissue light scattering and absorption of visible emissions, which result in poor penetration and detection of deep tissue micro lesions. Out optical contrast agent uses a unique short-wave infrared (SWIR) surveillance with emissions in the “tissue-transparent” window of shortwave-infrared light (1000-3000 nm) for early-detection of micro-metastatic lesions that are completely invisible to conventional small animal imaging techniques such as whole-body luminescence imaging, MRI, and CT. In our previous studies rare earth nanoparticles encapsulated in albumin have been shown to target and detect lung micro lesions(~18mm3) at a depth of ~1cm in animals. In this study we show an integrated imaging platform based on the design, administration, and lesion-targeting of albumin-encapsulated rare earth (RE) optical nanoprobes for cancer progression and cancer pharmacology models in vivo.


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7. Name: Trevan Locke

Research Advisor: Dr. Sofou Presentation Title: Membrane Activity of Phase-separating Liposome-Anchored GALA Abstract Objective: GALA is a 30 amino acid peptide that forms an alpha helix at acidic pH. Once formed, this helix can interact with and penetrate lipid bilayers (via pore formation) making it a candidate for inclusion in systems that desire endosomal escape. This study explores the mechanism of GALA anchored to gel-phase lipid vesicles in both clustered (pH and non-pH responsive) and uniform presentations with the goal of optimizing GALA presentation for improving therapeutic efficacy of tumor vasculature targeted liposome compositions. This is accomplished by preparing and characterizing GALA-bearing liposomes as a function of membrane and pH. Results: Gel-phase, GALA-bearing liposomes induced release of encapsulated contents from endosome analogue vesicles in a pH-dependent manner with clustered GALA inducing faster release at endosomal pH than uniform GALA. The apparent activity of liposome-grafted GALA is affected by the presentation of GALA-grafted peptides (clustered vs. uniformly distributed over the liposome surface). Conclusions: A clustered presentation of GALA liposomes has the potential to enhance the delivery of chemotherapeutics directly to the cytosol. It is possible that clustering of GALA allows for each peptide monomer to more readily interact with other peptide units, enhancing induced release in the range of endosomal pH. This GALA-GALA interaction is likely one of three primary variables that determine the apparent reactivity of GALA-bearing liposomes. The other two being GALA-membrane interactions and GALA alpha helicity.


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Abstracts for Poster Presentations

1. Name: Zainab Abd Al-Jaleel Graduate Program: Doctorate in CBE Research Advisor: Dr. Shapley Poster Title: Laboratory Scale Study of Catalyst Filtration Abstract This research aims to develop a laboratory scale test that can provide insight into how a particulate material would behave in a manufacturing scale cake filtration and to generalize the results to new materials or operating conditions. Freeman Powder Rheometer and benchtop filter were used to measure the permeability of several materials in dry and wet form under known applied normal stress. Mapping the filter cake microstructure at different axial locations using Micro-CT imaging was attempted. Carman-Kozeny equation was used to relate porosity to permeability. Preliminary model for calculating pressure drop in a filter cake with variable permeability were developed.

2. Name: Shreyas Acharya Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Tsilomelekis Poster Title: Molecular structure of surface sulfate species on mixed metal oxide catalysts Abstract In this work, we focus on the preparation and characterization of sulfated mixed metal oxides. Specifically, different proportions of sulfated-Tin-Zirconium oxides are produced. Our work focuses on the incorporation of vibrational spectroscopic techniques at the individual steps of the synthesis procedure. We study the temperature evolution of the deposited sulfated species by means of in-situ ATR-FTIR. We found that the sulfated species developed on the support can be bidentate, tridentate and polymeric species depending on the temperature and the Sn:Zr ratio. Tuning the molecular structure of these species could alter the acidic properties (Lewis-Brønsted ratio) of the catalysts.


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3. Name: Praneeth Annam

Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Ierapetritou Poster Title: Techno-economic and Life Cycle Analysis of Chemical Production from Biomass Feedstock Abstract The development of efficient and sustainable routes for bio-based chemical production has raised a lot of interest especially for the platform chemicals such as hydromethylfurfural (HMF), furfural, levulinic acid, etc. The acceptance of bio-products in the market depends on their competitiveness compared with petroleum-based products in both economics and process sustainability. This work focuses on the techno-economic and life cycle analysis for the production of chemicals from lignocellulose feedstocks including different types of hydrolysis of biomass to produce sugar mixtures to convert to furan derivatives and the production of p-Xylene.

4. Name: Seul-A Bae Graduate Program: Doctorate in CBE Research Advisor: Dr. Androulakis Poster Title: Role of light-feeding phase relations on robust circadian rhythms in the periphery Abstract Food availability and intake is a strong environmental signal that can entrain the biological rhythms of the periphery along with the light/dark cycle. The circadian rhythms and metabolic activities bi-directionally regulate the transcriptional and enzymatic activities of each other. We propose a semi-mechanistic mathematical model that incorporates the core clock machinery entrained by light and enzymatic responses entrained by nutrition. Our model predicts that the rhythms of cortisol and peripheral clock genes can be completely entrained to food availability. Furthermore, the model predicts that the phase relations between light and feeding is important in robust circadian oscillations with strong amplitude.


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5. Name: Chandra Kanth Bandi

Graduate Program: Doctorate in CBE Research Advisor: Dr. Chundawat Poster Title: Engineering multifunctional glycosynthases for glycan synthesis Abstract The capability to synthesize designer glycans would allow us to better understand the fundamental role of glycosylation in living systems. Traditional low-yielding glycan synthesis routes involve multi-step reaction cascades using various protecting groups and lack regio-selectivity. Alternatively, chemo-enzymatic synthesis of glycans using engineered enzymes such as glycosynthases offers an alternative approach. Glycosynthases are mutant glycosyl hydrolases that possess significant transglycosylation activity and lack hydrolytic activity. In this work, we developed a thermophilic and multifunctional glycosynthase that displays broad substrate specificity to synthesize a diverse range of glycan products (e.g., oligosaccharides) depending on the chosen donor and acceptor sugar groups.

6. Name: Safia Begum Graduate Program: Masters of Engineering Research Advisor: Dr. Shapley Poster Title: Encapsulation of UV Sensitive Substances in Polymer Particles and Related Coating Applications Abstract Protection from ultraviolet (UV) radiation is an important requirement for many products such as pharmaceuticals, natural dyes, cars, and outdoor equipment. UV protective particles can be used to resist UV degradation by combining physical blocking and chemical absorption. Using spontaneous emulsion and homogenization methods, PMMA particles are synthesized containing the UV sensitive substance and protective materials (antioxidants). Various parameters are tested to optimize yield, entrapment efficiency, and particle homogeneity. Novel methods are being developed to coat the polymer nanoparticles onto surfaces such as glass, cotton and polyester. UV/VIS spectroscopy and microscope image analysis reveal that a coating agent is required for UV protective nanoparticles to adhere to surfaces. Particle applications will continue to be tested using various coating agents including PMMA and PLGA, as well as different UV sensitive substances to determine the effectiveness of UV protective particles and their potential use in industry.


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7. Name: Veerakiet Boonkanokwong

Graduate Program: Doctorate in CBE Research Advisor: Dr. Glasser Poster Title: The effect of the number of impeller blades on granular flow in a bladed mixer Abstract Numerical simulations of granular flow of monodisperse, cohesionless spherical glass beads in a cylindrical bladed mixer agitated by an impeller were performed using the discrete element method (DEM). The number of impeller blades was varied from 1 to 4 blades, and the impact of the number of blades on granular flow behaviors (such as velocity fields, blade-particle contact forces, granular temperature, particle diffusivities, bulk density, and void fraction) and mixing kinetics was investigated. The effect of scaling up was also evaluated by varying the mixer diameter to particle diameter ratio.

8. Name: Lisia Dias Graduate Program: Doctorate in CBE Research Advisor: Dr. Ierapetritou Poster Title: Integration of scheduling and control under process uncertainties Abstract In order to achieve optimal operational conditions, the integration of decision-making across different layers of a company and the consideration of uncertain parameters are essential. In this study, we propose a framework for the integration of scheduling and control for nonlinear systems under process uncertainties. The framework includes the use of piecewise affine functions (PWA) to handle non-linearities, a robust model predictive control scheme and the use of surrogate models to derive the closed-loop input-output behavior of the dynamic system. Through a case study, we evaluate the performance of the framework and evaluate the impacts of disturbances in scheduling solutions.


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9. Name: Vijaydev Ganesan

Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Zhang Poster Title: Engineering E.coli-E.coli co-culture for the Production of Value Added Product Naringenin Abstract Naringenin is an important natural product with various biological activities. This plant derived product is hard to produce by either plant extraction or chemical synthesis, due to low productivity and yield. Microbial biosynthesis of naringenin has the advantages to overcome the existing challenges. In this project, a novel E.coli-E.coli co-culture was constructed to produce naringenin using simple carbon substrates. Compared with the mono-culture strategy, the co-culture approach significantly improved the naringenin production under different cultivation conditions. This project demonstrates the potential of engineering microbial co-cultures for high efficiency biosynthesis of complex molecules

10. Name: Shashwat Gupta Graduate Program: Doctorate in CBE Research Advisor: Dr. Muzzio Poster Title: 3D Raman Imaging - A method to study the effects of lubrication on the microstructure of tablets. Abstract A better understanding of tablet microstructure is essential in bridging the gap between tablet manufacturing processes and resulting product attributes, to enable the design of tablets with ideal properties. Understanding the microstructure of a tablet requires knowing the spatial distribution of the different ingredients and void space, which is usually referred to as “chemical imaging”. Raman imaging is a powerful tool for studying tablet structure, with superior chemical specificity than NIR and is also less affected by physical characteristics of the sample. This study focuses on using 3D Raman Imaging system (H2Optx) to bridge this gap for the lubrication process.


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11. Name: Clara Hartmanshenn

Graduate Program: Doctorate in CBE Research Advisor: Dr. Androulakis Poster Title: Prediction of Formulation Effects of Continuously Formulated Solid Oral Dosage Forms on Bioavailability using Physiologically Based Pharmacokinetic (PBPK) Modeling Abstract The Quality by Design paradigm posits that developing a pharmaceutical manufacturing process while considering its relationship with Clinically Relevant Attributes (CRAs) will lead to better drug products for the benefit of the patient. In this work we explore the use of Physiologically Based Pharmacokinetic (PBPK) modeling to understand and simulate the effect of continuous manufacturing conditions and formulation on bioavailability via the prediction of tablet properties and dissolution. This innovative in-silico framework provides valuable opportunities to improve decision making for the production of formulations with optimal pharmacokinetic response and therefore reduces the number of required clinical experiments.

12. Name: Monika Kazancioglu Graduate Program: Doctorate in CBE Research Advisor: Dr. Hara Poster Title: Inorganic Polymers Made Directly from Minerals Abstract This work seeks to develop the scientific knowledge by which conventional organic polymers can be replaced with their inorganic counterparts. It is aimed to synthesize these inorganic polymers directly from silicate minerals such as silica, which are readily available in nature (sands and rocks). Specifically, we are developing a new class of polymers in which the backbone is formed from silicate units and the interchain bonds are comprised of a mixture of ionic and secondary bonds. The high processing temperature of silica is first decreased via addition of alkali ions that serve to reduce the interchain bonds, hence lowering the glass transition temperature (Tg). Subsequently, addition of ionic liquid allows further reduction in bond strength and Tg; materials behave as polymers. In this graduate project the properties and the reaction mechanism of inorganic polymers are investigated by various characterization methods such as DSC, XRD, SEM, XPS, and FTIR.


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13. Name: Jia Li Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Dutt Poster Title: Design of PAMAM-COO dendron-grafted surfaces to promote Pb(II) adsorption Abstract An expanding area of green technology is in the wastewater treatment for heavy metal ions. As the adsorption of cations to solid surfaces has been proven to be successful, recent research has demonstrated enhanced adsorption profiles by dendron brushes grafted onto a solid support. Via the molecular dynamics technique, we examine the adsorption of Pb(II) ions onto polyamidoamine (PAMAM) with carboxylate terminal groups through a coarse-grained implicit solvent model. We identify dendron generations and grafting densities, or surface coverage levels, which demonstrate optimal adsorption of Pb(II) ions. Our results can potentially be used to design functionalized surfaces for metal ion adsorption in application entailing environmental remediation or protective surface coating.

14. Name: Jingzhe Li Graduate Program: Masters of Engineering Research Advisor: Dr. Callegari Poster Title: Enabling real time release testing by NIR prediction of dissolution of tablets made by Continuous Direct Compression (CDC) Abstract A method for predicting dissolution profiles of directly compressed tablets manufactured in a continuous system is presented. The methodology enables real-time release testing is presented. A model for predicting dissolution profiles was developed using a fractional factorial experimental design built around this targeted condition. This experimental design consisted of a 27 fractional design resulting with additional repeated center points. Four variables were included: API concentration, Blender speed, feed frame speed, compaction force. The tablets thus obtained were scanned at-line in transmission mode using Near IR spectroscopy. The dissolution profiles were described using a model-dependent approach based on Weibull’s model.


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15. Name: Nirupaplava Metta Graduate Program: Doctorate in CBE Research Advisor: Dr. Ierapetritou, Dr. Ramachandran Poster Title: A Combined Experimental and Computational Approach Using Discrete Element Method for the Development of a Mechanistically Motivated Breakage Kernel Abstract The conical screen mill (Comill) is a widely used equipment in pharmaceutical manufacturing for the purpose of breaking granules to a required size distribution as it impacts tablet compaction and drug bioavailability. The granule breakage mechanism in comill is a complex phenomenon where granule breakage occurs due to a rotating impellor and the smaller granules are discharged through a screen. Current work proposes a methodology to develop a breakage kernel for a Population balance model (PBM), that captures particle level dynamics through Discrete element method (DEM) and material properties through comilling experiments. A multiscale modeling framework utilizing capabilities from DEM, PBM as well as experimental data is thus established.

16. Name: Vibha Narayanan Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Chundawat Poster Title: Carbohydrate Binding Modules interactions with Cellulosic Ligands Abstract Cellulolytic enzyme catalyzed conversion of biomass (like switchgrass) into biofuels or bioproducts is a promising route towards a more sustainable biobased economy. Carbohydrate binding modules (CBMs) are cellulolytic proteins that help binding enzymes to their insoluble carbohydrate polymeric substrates. CBMs improve the efficiency of the enzyme catalytic domain activity but their binding mechanism and mode of action are poorly understood. Here, we have expressed, purified, and characterized the binding affinity for several native and engineered Family 1 and Family 64 CBMs to untreated and pretreated cellulose. Our results provide unique insights into the binding mechanism of both CBM families.


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17. Name: Bhargava Nemmaru Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Chundawat Poster Title: Single-molecule characterization of processive glycosyl hydrolase enzymes Abstract Glycosyl hydrolases (GHs) constitute a ubiquitous class of enzymes, that mediate the breakdown of polysaccharides and oligosaccharides in nature. Cellulose is the most abundant carbohydrate biopolymer on the planet and it is broken down by highly cellulolytic microbes like Thermobifida fusca, through the enzymatic action of GHs or cellulases in this context. We propose to study the individual biomechanical steps involved in the binding and processive motility of Cel6B from T. fusca using single-molecule optical tweezers (SMOT) coupled with bulk activity/binding based assays. Here, we detail the progress made towards isolating the wild-type enzyme from heterologous and native sources and establish a roadmap for future work.

18. Name: Ashley Pennington Graduate Program: Doctorate in CBE Research Advisor: Dr. Celik Poster Title: Photocatalysis Properties of Low Pressure Flame Synthesized Carbon Doped TiO2 Nanoparticles Abstract Low pressure flame synthesis (FS) controls physical and chemical properties of particles; by increasing surface area, decreasing particle size, and increased band gap energy. As the particle size decreases, the photocatalytic activity is enhanced due to the increasing percentage of atoms on the surface which provide locations for the surface redox reactions to occur. The bulk exciton transfer of anatase TiO2 is 5 nm, indicating that in larger particles, excitons generated deeper in the bulk are unable to migrate to the surface and participate in the reaction. A divergence burner-stabilized premixed stagnation flat flame was used to synthesize carbon doped TiO2 nanoparticles with a 3.5-fold decrease in particle size and 12-fold increase in surface area compared to commercial anatase.


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19. Name: Francisco Silvio Pinheiro Dantas Graduate Program: Doctorate in CBE Research Advisor: Dr. Neimark Poster Title: Monte Carlo Simulation of High Pressure CO2 Adsorption Isotherms for Characterization of Micro-Mesoporous Carbons Abstract CO2 has been proposed as probe molecule to characterize micro-mesoporous carbons due to its ability to adsorb at elevated temperatures, which allows for higher diffusion rates and penetration into narrow micropores. Recently, a quenched solid density functional theory (QSDFT) kernel of isotherms was developed [1] for the adsorption of CO2 at elevated temperature and pressure, for the first time enabling the characterization of both the micro- and mesoporosity of a carbon material in a single measurement. While this effort represents a significant improvement in the capabilities of computational methods for carbon characterization using CO2 adsorption, DFT cannot completely capture the subtler properties of CO2 that are a product of its non-spherical molecular geometry, nor the effects of heterogeneous pore structure present in amorphous carbons. This work presents a novel adsorption model for CO2 adsorption carbon nanopores at 273 K, calculated using and Grand Canonical Monte Carlo (GCMC). The models of slit-shaped and cylindrical pores are developed using integrated Lennard-Jones potentials. Validation of model parameters is done by: (1) vapor-liquid equilibrium calculations in a bulk system; (2) prediction of adsorption isotherm on graphite surface; (3) comparison of the isotherms with experimental data and the QSDFT isotherms. The calculated isotherms are combined into adsorption kernels and used to generate the surface area, pore volume, and pore size distribution of several characteristic carbon materials. [1] Cimino R., C.K., Thommes M. and Neimark A. V., Characterization of Hierarchically Structured Porous Carbons by High Pressure CO2 Adsorption.


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20. Name: Pranav Ramesh Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Tsilomelekis Poster Title: Study of Glucose Anomers in the Presence of Metal Salts Using Reaction Induced Difference Infrared Spectroscopy Abstract In the present work, we utilize ATR-IR as well as Reaction Induced Difference Infrared Spectroscopy (RIDIS) to study the muta-rotation of glucose in the presence of homogeneous Lewis acids catalysts. The rationale behind the use of RIDIS lies in the considerable higher resolution of the technique to unravel small changes occurring in the vibrational modes observed as a function of time. As a case study, we focus on AlCl3, CrCl3 and SnCl4 metal salts which have proven to be very effective catalysts for the isomerization reaction. The results present that at high salt concentrations, the α- glucose to β-glucose muta-rotation is favored.

21. Name: Rohit Rao Graduate Program: Doctorate in CBE Research Advisor: Dr. Androulakis Poster Title: Modeling the Sex Differences in the Feedback Regulation of the HPA Axis Abstract Significant sex differences in the activity of critical physiological sub-sytems involved in the immune response, such as the hypothalamic-pituitary-adrenal (HPA) axis, are thought to contribute to observed sex differences in the autoimmune and infectious disease prevalence. Moreover, there are sex differences in circadian dynamics of the HPA axis, which are important determinants of its response to stress. We use a model of the HPA axis to study how differences in sensitivity and feedback within the HPA network contribute to the observed sex differences in the circadian rhythms and stress response of the HPA axis.


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22. Name: Shyamal Roy Graduate Program: Post-Doctoral Associate Research Advisor: Dr. Chundawat Poster Title: Novel Pretreatment Process Enhances Cellulosic Biofuel Production Abstract Biochemical conversion of lignocellulosic biomass into biofuels or biochemicals requires thermochemical pretreatment of the biomass to reduce substrate recalcitrance prior to enzymatic hydrolysis of the pretreated biomass into fermentable sugars. Solvents like ionic liquids can effectively disrupt cellulose crystallinity and therefore have been used to pretreat biomass, but are expensive and are challenging to recycle. Here, we propose a new pretreatment method in which cellulose is dissolved in saturated solutions of liquid ammonia and ammonium salts followed by the precipitation of easily digestible amorphous cellulose. Our proposed pretreatment method has significant advantages over conventional ionic liquid based pretreatments.

23. Name: Megerle Scherholz Graduate Program: Doctorate in CBE Research Advisor: Dr. Androulakis Poster Title: Gender-dependent Physiologically-based Pharmacokinetic (PBPK) modeling Abstract Identifying patient factors with the greatest effect on bioavailability is a critical step to explaining clinical observations and evaluating the usefulness of a particular treatment. Physiological differences between sexes are of interest given that women often respond differently to therapies than men, both in regards to exposure as well as adverse effects. The focus of the current study was to explore the potential ranges of parameters describing gastrointestinal physiology using the GastroPlus™ Advanced Compartmental Absorption and Transit (ACAT) model. The studied revealed unique combinations of ACAT parameters for male and female populations, consistent physiological data.


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24. Name: Sally Stras Graduate Program: Doctorate in CBE Research Advisor: Dr. Sofou Poster Title: Interstitial Release of Cisplatin from Triggerable Liposomes Enhances Efficacy Against Triple Negative Breast Cancer Solid Tumor Analogues Abstract Breast cancer is the 2nd leading cause of cancer related deaths in women. Triple negative breast cancer (TNBC) is a subgroup of breast cancer associated with poor prognosis and a higher chance of cancer reoccurrence outside the breast. To enable treatment of TNBC solid tumors, we study a pH-sensitive delivery carrier of cisplatin (CDDP) - a clinically accepted line of therapy for TNBC. These tunable liposomes are to be injected into the blood stream and enter the tumor. Within the tumor interstitium there could be an inherent drop in pH (~6.0-6.7), which causes the liposomes to become leaky and release their contents. We demonstrate the efficacy of the pH responsive liposomes with in vitro experiments, both 2-D monolayers and 3-D tumor analogues, using two TNBC cell lines.

25. Name: Di Wang Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Chiew Poster Title: Molecular Dynamics Study of Water-Oil Interface Behavior Abstract Nowadays, one of the biggest challenge we are facing is how to fill the gap of oil shortage. It is having become more and more difficult to find new oil fields on our planet, but our demand on oil is dramatically increasing during the recent decades. Under this circumstance, how to use oil more efficiently plays an important role. Based on that, we are trying to understand the behavior of oil-water interface, since separating oil sands or asphaltenes with water is crucial in oil recovery. Using molecular dynamics simulations can not only give us a new insight of interface phenomena, but also make us deeply understand the interface behavior in molecular level. In our study, we use toluene and heptane mixture to represent oil basically. Using gromacs as our tool to study the oil-water mixture, and then adding one naphthenic acid into oil phase to study the impact of naphthenic acid on oil-water interface.


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26. Name: Zilong Wang Graduate Program: Doctorate in CBE Research Advisor: Dr. Ierapetritou Poster Title: Feasibility Analysis of Flowsheet Models in Continuous Pharmaceutical Manufacturing Processes Considering the Effects of Noise Abstract A new surrogate-based approach is proposed to solve feasibility analysis problems with heteroscedastic-noisy simulations. The approach is applied to a roller compaction model and shows promising performance.

27. Name: Bin Zhang Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Dutt Poster Title: Modeling Impact of amphiphilic macromolecules’ degree of unsaturation and hydrophobe conformation on DSPC lipid bilayer Abstract Project collaborated with Dr. Kathryn Uhrich's group in Rutgers Chemistry Dept. This project built models for single component membrane encompassing two-tail phospholipid molecule (DSPC) and amphiphilic macromolecules with different unsaturation degree and concentration. It is explored by using Molecular Dynamics Dry Maritini Force Field (FF developed by Ronald G. Larson).


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28. Name: Glinka Pereira Graduate Program: Masters of Science with Thesis Research Advisor: Dr. Ramachandran, Dr. Singh Poster Title: Combined Feed-forward/Feed-back Control of an Integrated Continuous Granulation Process Abstract Continuous pharmaceutical manufacturing offers shorter processing times and increased product quality assurance, among several other advantages which makes it an ever growing interest among pharmaceutical companies. In order to control product quality, the effects of input disturbances need to be proactively mitigated. Therefore, it is desired that a combined feedforward/feedback control system integrated with suitable Process Analytical Technology (PAT) be implemented over a traditional feedback control system. The feedforward controller measures and takes corrective actions for disturbances before they affect the process while the feedback controller considers the effect of process parameters and ensures the consistency of the output. In this work, a combined control strategy has been developed for a continuous twin screw wet granulation (WG) process. A pre-blend of the active pharmaceutical ingredient (API) and intra-granular components is fed into the continuous twin screw granulator (TSG), together with second stream containing excipient. Lack of homogeneity of the active ingredient in the pre-blend stream is a major source of variability in the process. Negligible back mixing within the granulator ensures that the input variability exits the granulator unfiltered and is manifested as content non-uniformity in the granules. An integrated flowsheet was developed and simulated in order to evaluate the effect of control loops on critical quality attributes (CQAs). In-silico study on the combined feedforward/feedback control strategy and feedback-only control strategy demonstrates that the combined loop results in diminished variability of the CQAs.


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29. Name: Thomas Linz Graduate Program: Doctorate in CBE Research Advisor: Dr. Sofou Poster Title: Targeted alpha-particle therapy of triple negative breast cancer using ‘sticky’ liposomes Abstract The goal of this project is to design a new class of intravenously-administered lipid-nanoparticles (sticky liposomes) loaded with DNA damaging agents (the alpha-particle generator Actinium-225, Ac-225) to enable selective targeting of Triple Negative Breast Cancer (TNBC) cells expressing low or too low antigen densities. Alpha-particle emitters typically cause DNA double-strand breaks and, in combination with receptor-mediated targeting, could result in significant radiobiological effects. The key to this unique treatment is to use drug-carrying liposomes whose surface phase-separates to form 'sticky patches' when in proximity to tumor cells.

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