REU/RET Site

Improving of Lithium Iron Phosphate Batteries by Replacing 65% Iron Atoms with Manganese

Hannah Levy and Jae Chul Kim

Lithium-ion batteries are an important aspect for the energy storage systems already found in fields such as portable electronics and electric vehicles. The most popular materials for lithium-ion battery cathodes are cobalt and nickel, however these metals are expensive as they have become less abundant. Lithium iron phosphate(LFP) cathodes are becoming a more competitive replacement because they have comparable rate capabilities to the cobalt and nickel-based cathodes for a significantly lower price. However, LFP batteries operate in a lower voltage domain, 3.4V, which decreases their energy density and makes them less desirable for commercial application. Manganese has a redox potential of 4.1 V. Replacing 65% of the Iron atoms in LFP cathodes with Manganese ensures that 65% of the Lithium Iron Manganese Phosphate(LFMP) battery’s capacity becomes available in the high-voltage domain. The 65% replacement material reached an energy density of 658 W.h.kg-1, while LFP batteries only reach a theoretical energy density of 580 W.h.kg-1. Our LFMP battery can store 13.4% more energy than theoretical LFP batteries. As the push for phasing out gas and diesel power vehicles grows, it is important that an energy dense and cost efficient lithium ion battery become commercially available. LFMP batteries show great promise to be further adopted by the electric vehicle field because they can store more energy than LFP batteries.

Testing the Understandability of Real-Time Optical Motion Capture Balance Sonification Systems

Vibha Iyer, Mitchell Tillman, and Antonia Zaferiou

Sonification, which conveys information about movement through computer-generated sounds, can be harnessed in order to improve balance in everyday movements [1]. We propose to test the understandability of the current sonification designs in dynamic balance tasks with young healthy adults. Five participants (two male; age 20.4 ± 1.4 yrs) participated in three phases of this study: (1) assessment of prior understanding of balance metrics and sound, (2) familiarization period with the sonification designs, and (3) assessment of understanding of sonification designs. Sonification designs were introduced in a randomized order. Participant design feedback was obtained after each step and the end of the entire study. Four participants were visually observed to generate the correct movements and sounds for the Hf design. Those unable to misunderstood the frontal plane and had concerns about the sensitivity of the system. Three participants were visually observed to generate the correct movements and sounds for the LD design. Those unable to had issues perceiving changes in the biofeedback and described the system as “hard to control”. Those who were introduced to the Hf design first expressed more frustration about being unable to hear the LD sound design, indicating that the order effect could impact one’s ability to perceive changes in sound. Results indicate that further familiarization and increased demonstration of the system would improve understanding. Future work is planned to test if participants can integrate the sounds to change movement execution and expand these studies to older adults during dynamic balance tasks.

[1] Effenberg, A. O. (2005). Movement sonification: Effects on perception and action. IEEE Multimed. 12, 53–59. doi: 10.1109/MMUL.2005.31

Role of Collagen in the Repair Response Following Damage to the Intestinal Epithelium

Cindy Lin and Ansu Perekatt

The aim of this study was to determine the basis for the attenuated response to inflammation in a mouse model of intestinal inflammation. The inflammation is induced by feeding mice with Dextran Sodium Sulfate (DSS). DSS is an irritant and causes erosions in the epithelium, eventually causing bleeding and inflammation. We found that one of the genetically modified mouse models is refractory to the inflammation caused by DSS. This mouse lacks a tumor suppressor protein called Smad4. To determine the cause, we compared the gene expression in normal mice treated with DSS (WTDSS) with mice lacking Smad4, or Smad4 KO mice. We performed bioinformatic analysis using Ingenuity Pathway Analysis (IPA), Gene Set Enrichment Analysis (GSEA), and histological staining. GSEA analysis on the RNA-expression showed increase in genes regulating extracellular matrix (ECM) proteins (the cementing materials around cells) including collagen. This result is confirmed by histological staining. IPA analysis also shows increase in collagen signaling within the wound healing signaling pathway, hepatic fibrosis signaling pathway, pulmonary fibrosis idiopathic signaling pathway, and an enrichment of Wnt signaling pathway. Collagen is a protein molecule composed of amino acids providing support to the connective tissues in the extracellular matrix. Over 90% of the collagen found in the body are type I collagen, making it the most abundant out of all the different types of collagen. Type IV and VI are the two major types that are found at the base of the intestinal epithelial cells. Important roles of collagen include cell growth, differentiation, cellular communication and cellular migration.

Design of a Sliding Cap for the Wind Tunnel at Stevens

Nicholas Marchuk and Nick Parziale

This project designed and built an internal cap for the reflected shock tunnel at Stevens. During tests of the tunnel, metal shrapnel flies through the tunnel at high speed, and a cap that seals against the test section of the tunnel is needed. The design was first modeled in Solidworks, based on a piece of 7.5-inch diameter aluminum stock. It has four through-holes for shoulder screws, for the cap to slide on. The design of the part that it seals against was modified to accommodate these screws. A layer of neoprene was epoxied to one side of the cap to provide an airtight seal. The resulting design fit in the tunnel well and slid along the screws as expected, however there were concerns that the cap might block airflow in the tunnel before the time of sealing. To alleviate this, the design was modified by cutting four corners out of the cap, large enough to allow airflow but not so small as to break the seal against the test section of the tunnel. Unfortunately, the cap was not able to be tested, due to unforeseeable difficulties with the tunnel’s operation. However, the final design is ready for testing, and can be changed quickly if necessary.

Appearance of White Matter Hyperintensities in the Healthy Aging Brain

Grace McGraw and Johannes Weickenmeier

This study explores the role of the septum pellucidum on the spatial distribution of the lateral ventricular wall’s mechanical loading. This anatomical region of the brain is of particular importance in the formation of periventricular white matter hyperintensities which are age-related lesions associated with white matter degeneration and associated with cognitive decline. The septum pellucidum is a thin membrane that separates the lateral ventricle into two distinct compartments. Here, we build a computational model to simulate the effect of the septum on the distribution of mechanical loads along with the wall to identify locations where ependymal cell disruption and subsequent white matter degeneration are likely to occur during aging. We use Simpleware ScanIP to convert a magnetic resonance image (MRI) to a 3D finite element brain model. We import the meshes into the simulation software Abaqus and simulate various loading and boundary conditions. The anatomical features included in the model were the septum pellucidum, cerebrospinal fluid (CSF), gray matter, white matter, and the lateral ventricle. For modeling reasons, we assume an axisymmetric brain model; we apply a surface pressure on the inside of the ventricular wall to mimic hemodynamic loading. We record wall displacement magnitudes and displacements in the lateral brain directions are mapped. We concluded that the appearance of these periventricular white matter hyperintensities occur due to the high loading, stretches and strains of ependymal cell. The septum impacts cell loading by adding an extra stretch and strain along the periventricular wall, which increases the appearance of white matter hyperintensities.

Characterizing the Nanoscale Surface Behavior of Multifaceted Ni-Based Bimetallic Catalysts Using Density Functional Theory

Thomas E. Robinson and Alyssa J.R. Hensley

The use of fossil fuels as a source of energy causes a release of carbon emissions, typically in the form of CO2, to the atmosphere. Biofuels are a carbon neutral alternative and can be catalytically synthesized from biomass through deoxygenation reactions. However, chemical complexities in biomass feedstocks create challenges within catalysis because they exhibit significant non-uniformity. Ni-based bimetallic catalysts have shown a strong affinity for the synthesis of biofuels.[1] Critically, the structure and surface composition of bimetallic catalysts can drastically change under reaction conditions, with the computational prediction of such behavior potentially leading to significant advances in catalyst design.

Here, we use density functional theory to characterize the adsorption of H*, O*, and OH* across Ni-based bimetallic surfaces to determine the interplay between the surface chemical potential of hydrogen and oxygen and the working catalyst surface structure. Three distinct surface facets, i.e. (111), (110), and (100), are examined (Fig. 1a). In addition to pure Ni, several bimetallic combinations are constructed, where Ni is the host metal, and Au, Co, Cu, Mo, Re, Ru, and W, are the promoters with a concentration of ~6%. Furthermore, the constructed Ni-based catalysts are compared to both pure Pt and Pt-based bimetallic catalysts (Fig. 1b). For example, the O* and OH* adsorption energies for pure Ni are lower than pure Pt by 1.18 eV and 1.45 eV respectively. Furthermore, the addition of oxophilic metal W to pure Pt lowers the adsorption energy of O* and OH* by 1.41 eV and 0.63 eV compared to pure Pt, indicating a more thermodynamically stable configuration and suggesting stronger driving forces for high surface oxygen chemical potential. Changing the surface properties from the addition of a promoter can be applied systematically to modify the adsorption characteristics of pure metal surfaces. By combining the DFT results obtained on three distinct facets with kubic harmonic interpolation [2], we can capture the equilibrium surface coverages of H*, O*, and OH* over a single, multifaceted catalytic nanoparticle. Distinct regions of the nanoparticle represent different surface facets of the catalyst. An example is shown in Fig. 1c, where O* displays the highest coverage on the (111) facet and low coverage on the (100) and (110) facets. At a nanoparticle scale, the DFT calculations can depict the working catalytic surface for various H2 and O2 pressures and temperatures with molecular fragments of H*, O*, and OH*. This work highlights and provides a foundational basis for expanding into full surface reactions, potentially enabling the rapid identification of advantageous bimetallic catalysts for biofuel production.

1. M.M. Ambursa, et al., A review on catalytic hydrodeoxygenation of lignin to transportation fuels by using nickel-based catalysts, Renewable and Sustainable Energy Reviews, 138 (2021)
2. J. Bray, et al., Modeling the adsorbate coverage distribution over a multi-faceted catalytic grain in the presence of an electric field: O/Fe from first principles. Catalysis Today, 312, Pages 92-104, (2018)

Understanding Environmental Interactions of Poly(acrylic acid) Grafted Silica in Water

Seena Seon and Pinar Akcora

Polymer-grafted nanoparticles are used for numerous applications as they provide tunable properties based on their self-assembled nanostructures. Grafting pH-responsive polymers, such as poly(acrylic acid) (PAA), on silica nanoparticles allows for controlled particle-particle interactions, dispersion, and entanglement states, all dependent on pH. This study focuses on synthesis of PAA-grafted chains on silica (SiO2) nanoparticles, where properties dependent on many-body interactions are investigated using Thermogravimetric Analyzer (TGA), Fourier Transform Infrared (FTIR) Spectrometer, a rheometer, and a Zetasizer. The determined properties provide insight on the molecular weight, polydispersity index, graft density as well as the viscosity, detectable ionic groups, and stability with respect to the pH of the grafted entities. A weak polyelectrolyte, PAA is chosen for this study to understand how long grafted chains influence viscosity and stability of particle suspensions by altering the pH. Potential applications for polyelectrolyte-grafted nanoparticles are water treatment membranes, gel electrophoresis, protein separation and drug delivery.

Synthesis of Rare Organoboron Compounds via a Novel Boron-Promoted Conjugate Addition Reaction

Mahein Shah and Abhishek Sharma

Organoboron chemistry is composed of a diverse set of compounds that are used broadly in various fields of chemistry, ranging from organic synthesis to pharmaceuticals. Geminal diborons have recently emerged as flexible building blocks for the formation of structurally complex organic compounds that serve many applications ranging from the production of synthetically useful γ-borylate ketones to applications in the field of biomedicine. However, current methods often involve the deborylation of geminal di-/triboryl alkanes or require additional activating groups. Deborylation is not optimal because the removal of a carbon-boron bond can reduce the flexibility of the organic compound and therefore reduce its effectiveness. Boron promoted conjugate addition reactions are underexplored and have many benefits in the field of geminal diboryl alkanes. This study avoids these pitfalls and rather focuses on synthesizing rare organoboronates via deprotonation, allowing one-pot conjugate addition−oxidation that activates the geminal diboron as soft pronucleophiles. This provides the crucial 1,4-dicarbonyl frameworks, confirmed by HNMR spectroscopy, which are common motifs in numerous natural products and pharmaceutical agents.

Modeling anode geometry to suppress dendrite growth in lithium-metal batteries

Alexa Babick (Northeastern University), Lauren Chew

Advisor: Jae Chul Kim

This study aims to address the issue of dendrite growth in lithium-metal batteries by altering the surface morphology of the lithium anode. Similar to lithium-ion batteries, lithium-metal batteries replace the typically graphitic anode with solid lithium, resulting in drastically improved capacity and energy density. However, lithium-ions will accumulate on the metal anode, leading to the formation of branched structures, known as dendrites. The formation of dendrites creates a serious issue, as the battery short circuits if dendrite growth reaches the cathode. Various surface geometries were tested using the COMSOL Multiphysics software and the accompanying Electrodeposition module to simulate lithium-ion accumulation. Specifically, the Nernst-Planck equation and Butler-Volmer equation were used to model the movement and deposition of the ions. The results showed that a highly tapered geometry increases the surface area exposed for deposition, while a thin stem on top directs the accumulation downwards in a triangular shape. These qualities aided in reducing dendritic growth towards the cathode, even at increasing electric potentials. Therefore, in simulation, the altered anode morphology was able to successfully suppress undesired dendrite growth in lithium-metal batteries, increasing their viability for use as high-performance batteries.

Biomechanics of whole-body angular momentum and balance state

Kayla Eng (County College of Morris)

Advisor: Antonia Zaferiou

Falls occur because there is a loss of balance. Perturbations, medical conditions, and age make people susceptible to falls. Sometimes people redirect a potential fall by catching themselves. However, certain populations are less likely to do so. The most vulnerable population is older adults as one in four U.S. residents aged ≥65 years reports falling each year. This study uses a deliberate forward lunge to mimic the movement when a person leans forward too far and extends a foot out, thus catching oneself and preventing a fall. Comparing whole-body angular momentum before and after the total body center of mass leaves the base of support assesses the state of balance and unbalance. It is hypothesized that when the center of mass is outside the base of support, the whole-body angular momentum is greater than when the center of mass is in the base of support. An Optical Motion Capture system, Mokka, and Microsoft Excel were used to calculate the total body center of mass, base of support, angular velocity, moment of inertia, and whole-body angular momentum. The whole-body angular momentum calculations were treated as though the body was a rigid body, specifically a cylinder. The results supported the hypothesis. When the total body center of mass was outside the base of support, the average whole-body angular momentum was 0.031 m/s, greater than when the total body center of mass was in the base of support, 0.012 m/s. As a note, this study used one trial and one subject. To further explore this area, more trials and subjects are needed.

Validating 3D brain simulations of white matter hyperintensity formation using amplified magnetic resonance imaging

Madison Grigg (West Virginia University)

Advisor: Johannes Weickenmeier

Amplified magnetic resonance imaging (aMRI) is a new imaging method that allows for visualization of brain movement due to hemodynamic forces. aMRI can be used to quantify the deformation of the lateral ventricles during a single heartbeat with the goal being to determine maximum loading of the surrounding tissue. The respective displacement data, collected from aMRI data, of the ventricular wall is used to validate numerical simulations of brain tissue at peak hemodynamic pressure. These simulations mimic the cyclic loading of ependymal cells (the cells lining the lateral ventricular wall) during each heartbeat and are used to rationalize the onset location of periventricular white matter hyperintensities (pWMHs). pWMHs are white matter lesions that appear in the aging brain and result from tissue damage due to a combination of lack of nutrients to the surrounding tissue, as well as degradation of the ependymal wall. Our simulations show that increased hemodynamic pressure leads to increased cell loading and is a driving factor in the onset of pWMHs in the aging brain.

Ion transport on cellulose nanocrystal in ionic liquid-based electrolyte

Mika Naseef (Stevens Institute of Technology)

Advisor: Pinar Akcora

Ion transport in liquid electrolytes depends on the viscosity, ion diffusivity, ion concentration, ion size, and the charge of solutions. In this study, we tested how charged fillers influence the ionic conductivity of ionic liquid (IL)-based electrolytes. By mixing Cellulose Nanocrystal (CNC) fillers with 1-Hexyl-3-methylimidazolium bis(trifluormethylsulfonyl)imide (HMIM-TFSI), stable suspensions at different concentrations are successfully prepared and characterized in Electrochemical Impedance Spectroscopy (EIS), Fourier-Transform Infrared Spectroscopy (FTIR) and Differential Scanning Calorimetry (DSC). Ion conductivity measured by analyzing the Nyquist plots for CNCs in water and HMIM-TFSI at different concentrations are compared. Ionic conductivity is calculated using a phenomenological equation that relates ionic conductivity to the resistance and reactance derived from EIS. We hypothesized that the sulfate groups that reside on the surface of CNC resulting from sulfuric acid hydrolysis would interact with the cation (HMIM+) of the IL. Thus, there will be free TFSI- anions contributing to the higher conductivity measurements. Furthermore, the addition of CNC to an IL would enhance viscosity as well as conductivity and provide mechanical support. These features will affect the ion distribution and will enhance ion transport across the fuel cell electrolyte. Our experimental results show that conductivity of water increases with CNC concentration up to 5 wt%, and IL conductivity is measured to be the highest with 2 wt% CNC. The higher CNC concentrations did not perform as well in IL, suggesting that the viscosity of the system could be inhibiting the transport. CNC/IL hybrid electrolytes can potentially find interesting applications in batteries for suppressing the dendrite growth as well as enhancing the thermal stability of electrolytes.

Cal-Tech T-5 hypervelocity shock tunnel converging-diverging nozzle design

Andrew Sayad (Fairleigh Dickinson University)

Advisor: Nick Parziale

Research and design processes are presented for the converging-diverging nozzle of the T-5 hypervelocity free-piston driven reflected-shock tunnel at the California Institute of Technology. The purpose of this design study was to develop a nozzle that would minimize the disturbances in the freestream and reduce the effects of shock and standing waves in the tunnel. The initial nozzle design was done by a joint group of WBM, Stalker, and Bechtel engineering consultants, which included the mechanical drawings and relevant information of the design. A preliminary Computational Fluid Dynamics (CFD) simulation was conducted on the Solidworks model using the flow simulation Solidworks add-in. The simulation was run on the original model to confirm the need for a redesign. The dimensions of the model were then checked, using the various Solidworks measuring tools, and then cross referenced with the mechanical drawings. Dimensional discrepancies involving multiple parts of the assembly were documented. The dimensions were then corrected using the Solidworks sketch function and new part models were created. The new models allow for a better assembly fitment and better consistency with the mechanical drawings. This design process is ongoing and the work that has been presented in this poster has shown the need for revisions in the nozzles original design. The redesign of this nozzle will allow for greater experimental accuracy and capabilities in hypersonic flow experiments.

Polymer design with various functional groups with a focus on microplastics

Alexandros Pavlou (The Cooper Unio)

Advisor: Patricia Muisener

“Seeing” atoms with atomic force microscopy (AFM): a 5E lesson plan for high school chemistry

Jamie Kubiak, Chemistry Teacher, Park East High School, NY

How do we know what we know about atoms when we cannot see them? In a typical high school chemistry class, this fundamental question is not addressed. This lesson plan makes a connection between nanoscale research happening and the high school chemistry curriculum while attempting to fill a gap by making it more phenomena-based in order to align with NGSS standards. Often, a 9-12 chemistry class focuses on what’s inside an atom (protons, neutrons, electrons) but doesn’t help students understand how we “see” atoms, even though they are so much smaller than the wavelengths of visible light. Of course, we can’t see atoms, even with more powerful microscope lenses, so scientists use a number of methods for probing what atoms “look” like, including atomic force microscopy (AFM). This 5E lesson plan for high school chemistry classes encourages students to engage and grapple with the idea that we cannot see atoms, but we can still gather information about their shape, their forces of interaction, and their properties. They start by engaging with the sizes of nanoscopic/microscopic structures, use a black box model of AFM to explore the structure of a mystery item, learn about how AFM works through video and reading explanations, elaborate on their understanding by applying it to viewing bonding in molecules, and end with evaluating their learning with a Claim, Evidence, and Reasoning framework assessment. This lesson plan was developed with support by the National Science Foundation, REU/RITE Site program Grant No. 2050921 through Stevens Institute of Technology in New Jersey.

Mini-unit: exploring mechanical properties of polymers

Ikechukwu Onyema, Chemistry Teacher, East Orange Campus High School, NJ

How can secondary chemistry educators improve student understandings of how changes at the molecular level influence material properties while enhancing student engagement? How can educators develop students’ abilities to communicate scientific and technical information about why the molecular-level structure is important in the functioning of designed materials? The following mini-unit, “Exploring Mechanical Properties of Polymers,” is designed to fill a gap in the high school chemistry curriculum by making it more phenomena-based and Next Generation Science Standards (NGSS) aligned. Using computer simulations, students will be able to formulate chains of repeating monomers and contrast their behavior in the presence of a crosslinker. Next, students will investigate why some plastics are recyclable while others aren’t by contrasting the molecular differences between polymers. Finally, students will carry out the Viscoelasticity by Design Inquiry Lab which will give students the opportunity to design a procedure to optimize design for various material properties such as ‘highest bounce’ or ‘longest stretch.’ Upon completion of this unit, students will be able to distinguish between natural and synthetic polymers and appreciate how chemists change the properties of materials for use in different products by changing molecular structure.