Poster Session (4:45pm-6:30pm) 1) Materials and Cell Designs for - PDF document

Poster Session (4:45pm-6:30pm) 1) Materials and Cell Designs for Bipolar Fuel Cells John M. Ahlfield / Prof. Paul A. Kohl Bipolar membranes fuel cells utilizing both anion and cation conductive materials have several advantages compared to their purely acidic or alkaline counterparts due to improved water management and electrode kinetics. Material transport properties play an important role in determining viability of membrane and ionomer materials. Additionally, the material at the cation/anion junction is critical to device performance, as it must conduct ions to the interface in addition to mechanically binding the membranes. A series of devices using different interfacial materials has been fabricated for use in direct methanol and hydrogen fuel cells. These fuel cells were characterized by performance metrics and electrochemical impedance spectroscopy to determine specific areas for improvement in the bipolar devices. Operation under varying humidity was studied in order to understand water management necessary for bipolar fuel cells. This work will drive the future optimization of bipolar devices. 2) Calorimetric Heats of Adsorption Studies on Supported Amine Adsorbents for Post-Combustion CO 2 Capture Mustafa A. Alkhabbaz / Prof. Christopher Jones Supported amine adsorbents have emerged as promising materials for post-combustion CO 2 capture from flue gas as well as from ambient air. However, the molecular basis for CO 2 adsorption is not yet well developed, with most proposals for the adsorption mechanism based on only in-situ IR analyses. Understanding and quantifying the strength of the interactions between CO 2 and amine sites is critical to the development of efficient amine adsorbents. In an effort to understand these interactions, heats of adsorption of CO 2 on supported amine materials were experimentally measured using a customized calorimeter setup at the CO 2 pressure range of interest to post-combustion CO 2 capture and direct air capture (0-0.1 bar). A wide variety of amine adsorbents were tested to examine the effect of amine density and amine structures on heats of adsorption. The density/proximity of amines on the surface of the adsorbent is shown to influence the efficiency of adsorbents. Furthermore, favorable entropic factors in CO 2 adsorption may play an important role in designing efficient amine adsorbents under air capture conditions. 3) Rabies vaccination in dogs using a dissolving microneedle patch Jaya Arya / Prof. Mark Prausnitz Extended abstract – page 10 4) Prediction of Adsorption Properties in Zeolites Using Force Field Derived From DFT-CC Methods Rohan Awati / Prof. David Sholl Molecular simulations like Grand Canonical Monte Carlo and Molecular Dynamics are widely used to predict adsorption isotherms, heat of adsorption, and diffusion of adsorbate molecules in porous materials like zeolites. Accuracy of such predictions depends mainly on how accurately Force field represents adsorbate-zeolite interaction. For such simulations, either off-the-shelf force fields (FF) or adsorption fitted force fields are used. Developing force fields from first principle methods is essential for it to be used as transferrable FF for various applications instead of developing a force field for a particular application. We have developed a transferrable force field for adsorbate-zeolite interaction using DFT-CC method. Here we first developed Coupled-Cluster (CC) corrections for adsorbate-zeolite using computational chemistry methods in Gaussian. DFT-CC method adds correction to DFT interaction energies to make it closer to

CCSD(T) energies which is considered to be accurate. We also tested other DFT methods such as PBE- D2,PBE-D3, and VDW-DF2 which overestimate adsorption isotherms while recently developed VDW- DF-CC method underestimate the adsorption isotherms in case of CH 4 . 5) Spontaneous Chiral Symmetry Breaking of Lyotropic Chromonic Liquid Crystals Confined in Cylindrical Capillaries Rui Chang / Prof. Mohan Srinivasarao and Prof. Elsa Reichmanis Chiral symmetry breaking is crucially important for many interesting phenomena in nature, especially the homochirality of biomolecules. We investigate the spontaneous chiral symmetry breaking with achiral nematic lyotropic chromonic liquid crystals (LCLCs) confined in cylindrical capillaries. With planar anchoring, we surprisingly observe double twist configuration instead of the expected axial configuration without any director deformation. The left and right-handed twists are separated by domain walls with intriguing disclinations. With homeotropic anchoring, the escape radial configuration evolves to a new form with an axial twist mediated with pure-escape domain walls separating opposite handedness. The stability of the spontaneous twist is contributed to the anisotropy of elasticity and the contribution of saddle-splay elastic constant in the free energy. In addition, a new ground state, two line defects with double helical configuration, is observed for LCLCs in cylindrical capillary with homeotropic anchoring after aging. 6) Metal Organic Frameworks for Selective Adsorption of t-Butyl Mercaptan from Natural Gas Grace Chen / Prof. Christopher Jones and Prof. William Koros Pipeline natural gas is typically odorized with ~10 ppm of sulfur-containing components such as mercaptans for ease of detection. Such odorants can be removed before burning in electricity generation gas turbines to prevent or limit turbine corrosion and increase turbine lifetime. Selective adsorption of these odorants onto solid materials is an attractive removal approach because of the ability to remove trace levels of sulfur and to be operated at low temperatures, making it less energy intensive than other traditional sulfur removal methods. Adsorbent material selection is important for this approach, and a material with high sulfur capacity, selectivity, and regenerability is desired for practical implementation of such an adsorption system. In this study, several metal organic framework materials are gravimetrically screened for mercaptan adsorption capacity and evaluated against a benchmark material, zeolite NaY, with emphasis on cyclic regenerability, stability, and selectivity towards TBM over methane and other impurities. 7) Simulation of a Zeolite Membrane Reactor System for Propane Dehydrogenation Seung W. Choi / Prof. Christopher Jones The use of membrane reactors provides interesting opportunities for enhancing the performance of equilibrium-limited reactions like propane dehydrogenation (PDH). In this work we apply a two dimensional non-isothermal membrane reactor model to characterize the relationships between membrane properties and reactor conditions such as heat supply and radial dispersion. We employ a newly updated

kinetic model for a chromia/alumina catalyst (based upon our experimental work), as well as our experimentally obtained membrane permeance data for two types of zeolite membranes: MFI and SAPO- 34. We calculate detailed temperature and concentration profiles and discuss their effects on the membrane reactor performance. We also carry out dimensionless analysis and assess the range of dimensionless parameters (such as the radial Péclet number) that minimize deleterious effects of radial dispersion. We then expand our study to a PDH plant using our membrane reactor model combined with a customized ASPEN-FORTRAN simulation which also includes downstream separation processes. 8) Characterizing the Association of Poly(2-oxzazoline) Materials with Various Chemicals via the Flory-Huggins Theory: Molecular Dynamics Simulation Approach Ben Chun / Prof. David Sholl and Prof. Seung Soon Jang The simulation study investigates the polymer-chemical (epoxy and diol) interactions based on the Flory- Huggins theory using full atomistic molecular dynamics (MD) simulation. The quantified data demonstrate the change of the interaction parameter,  , with respect to the water content change. For this, first, the monomers of poly(2-oxazoline) series, the side chains of which are distinctive from each other, are geometry-optimized using B3LYP and 6-31G** and then Mulliken population analysis is performed for atomic charges. Second, the system of homogeneous polymer blend with various chemical contents is constructed. By performing MD simulation, the enthalpy of mixing is calculated from the system to estimate the interaction parameters and optimum amount of chemical content in each homopolymer blend.      H RT mixing polymer chemical The obtained data will be compared to the experimental ones in order to validate our simulation method as well as force field. We believe this study provides a molecular-level understanding of association of polymer with water molecules for characterizing the macro-scale polymer complex in water phase. 9) POM as Catalyst for Valorization of Lignin to Produce Chemicals Xu Du / Prof. Yulin Deng Lignin is the second main component of lignocellulosic biomass after cellulose. However, it always has been considered as low-quality and low-added-value materials. Nonetheless, with its rich aromatic structure and huge production, it has potential to be the major renewable aromatic chemicals resource. Polyoxometalates (POMs) are a class of promising catalysts which can not only convert the lignin into chemicals and CO2, but also easily be regenerated by oxygen in aqueous solution. It is important to control the reaction conditions to produce useful chemicals, because lignin can ultimately be oxidized to CO2 and organic acid such as formic acid. Vanillin has the potential to be the product. We need further researches to separate and purify the products and increase the yield by optimizing the conditions.