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Title: "First Principles Study of Metal Hexacyanometallates as Potential Booster Material for Redox Targeting Flow Batteries" - by Kayode O. Ojo Abstract: With the growing demand for high-efficiency, large-scale energy storage, redox flow batteries (RFBs) have become an important option in renewable energy systems. However, improving the performance and efficiency of RFBs remains challenging. This study explores the use of metal hexacyanometallates as solid boosters in redox-targeting flow batteries (RTFBs), which will act as a solid storage material participating in multiple redox reactions to enhance performance. Metal hexacyanoferrates are known for their tunable redox properties, mixed-valence states, and structural stability, making them strong candidates for application in RTFBs. Using first-principles density functional theory calculations with the Perdew-Burke-Ernzerhof generalized gradient approximation, we assessed the reduction potentials of various metal (Cu, Co, Fe, and Mn) hexacyanoferrates. Our calculations showed that iron and cobalt hexacyanoferrates exhibited the highest reduction potential among the tested materials, indicating their strong potential as effective boosters. Simulated IR spectra further identified key vibrational modes critical to understanding redox mechanisms, with potassium ion intercalation revealing additional vibrational modes. Post-intercalation, a redshift and increased intensity in CN stretching modes were observed, consistent with experimental data and validating the computational approach. Future research will focus on the effects of potassium, sodium, and lithium-ion intercalation on enhancing the reduction potential, as preliminary results suggest that ion intercalation could significantly boost redox activity. This work advances the understanding of how metal hexacyanometallates can enhance the energy storage capacity and efficiency of RTFBs, offering new avenues for optimizing battery technologies. Date: Monday, December 9, 2024 Place: SENG-311 Time: 11am Advisor Dr. Maricris L. Mayes, Associate Professor, Department of Chemistry and Biochemistry COMMITTEE MEMBERS: Dr. Patrick J. Cappillino Dr. Sivappa Rasapalli
Fall 2024 Accelerated Nursing Session 1 classes end, last class day before final exams.
Fall 2024 14-week full session classes end, last class before final exam.
Fall classes end today.
Today is Study Day.
Title: Photochemical Synthesis of Unnatural Amino Acids and Their Genetically Encoded Incorporation into Proteins in Live-Cells by Cem Celik Date: Wednesday, December 11, 2024 Time: 2pm Abstract: Unnatural amino acids (UAAs) are widely used in chemical biology and medicinal chemistry; however, their syntheses are still quite challenging as the current synthetic procedures involve multiple steps with low-yielding and are environmentally unfriendly. My dissertation research focuses on developing a new photochemical method for efficient synthesis of unnatural amino acids and exploring their applications in incorporating proteins in live-cells. This research develops an efficient novel photochemical CCUAA method for synthesis a broad range of unnatural amino acids with varied properties, which may find broad applications in chemical biology research and medicinal industry. Their protein incorporation enables novel bio-imaging and other technologies that will have a significant impact on fundamental and applied research by shedding light on unknown cellular functions, networks, processes, and modifying such processes. PhD Dissertation Committee: Dr. Maolin Guo (Advisor) Dr. Catherine Neto (Chemistry) Dr. Shuowei Cai (Chemistry) Dr. Katrina Velle (Biology) Join Zoom Meeting: https://umassd.zoom.us/j/99388959356?pwd=ZwtfQGWXaba50bA6jDqFYx2pqZubTw.1 Meeting ID: 993 8895 9356 Passcode: 238584
Fall 2024 14-week full session final exams begin.
Fall 2024 Accelerated Nursing Session 1 final exams begin.
Examinations begin today.
EAS Doctoral Dissertation Defense by Soolmaz Khoshkalam Date: Friday,December 13, 2024 Time: 9:00 a.m. Topic: Potential of Mean Force-Based Lattice Element: Extension to Dynamic and Nonlinear Analysis of Structures Location: LIB 314 Abstract: The potential-of-mean-force (PMF) approach to the lattice element method (LEM) has recently been adapted to model the response of structural systems. LEM relies on lattice discretization of the domain via a set of particles that interact through prescribed potential functions, representing the mechanical properties of members. The approach offers unique advantages, including robustness to discontinuity and failure without the need for mesh refinement. The overall goal of this research is two-fold: (i) extend the quasi-static PMF-based LEM to model the dynamic behavior of structures (ii) blend the quasi-static PMF-based LEM with Force Analogy method for nonlinear analysis. Such developments provide a means for simulating nonlinear response and failure under dynamic loading that is the nature of most natural hazards and extreme conditions. To accomplish the first goal, integration methods from Molecular Dynamics (MD) are used to estimate of the trajectory of particles in the Lattice Element Method (LEM) and to simulate the dynamic response with a focus on structural (or building) systems. More specifically Verlet-Velocity method is used to estimate the location and momentum of each particle at every time step. To assure accuracy and the numerical stability, we also explore implicit integration techniques such as Hilber-Hughes-Taylor method and midpoint method. Noting that the rotational degrees of freedom have minimal contribution to the kinetic energy of the system we develop an energy-based approach for condensation to reduce the computational cost. Our approach relies on the Euler-Lagrange equations and manifests itself in the form of minimum potential energy theorem for mass-less degrees of freedom. To address another critical aspect of dynamic simulation, the mass matrix, we adopt an energy-based approach and utilize the kinetic energy of the lattice elements to maintain consistency with the kinetic energy of their continuous counterparts. To achieve the second goal, we incorporate the nonlinear behavior of materials under various actions, including bending, torsion, and axial forces, through the introduction of novel potential functions inspired by the Force Analogy Method. These potential functions are calibrated using section properties that represent the nonlinear stress-strain responses of materials, such as nonlinear moment-curvature relationships. The utility of the proposed framework and its and accuracy are validated through its application in quasi-static linear and nonlinear simulations of large-scale buildings subjected to different loading conditions. ADVISOR(S): Dr. Mazdak Tootkaboni, Dept of Civil and Environmental Engineering (Advisor) (mtootkaboni@umassd.edu) Dr. Arghavan Louhghalam, Dept. of Civil and Environmental Engineering (Co-Advisor) (Arghavan_Louhghalam@uml.edu) COMMITTEE MEMBERS: Dr. Alfa Heryudono, Department of Mathematics and Dr. Zheng Chen, Department of Mathematics NOTE: All EAS Students are ENCOURAGED to attend.
Fall 2024 Second 7-week session classes end, last class before final exam.