Alex Maldonado
PhD Candidate at University of Pittsburgh Swanson School of Engineering
Ph.D. Candidate at University of Pittsburgh Swanson School of Engineering
University of Pittsburgh Swanson School of Engineering
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Greater Pittsburgh Area
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PhD Candidate
Western Michigan University
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Kalamazoo, Michigan
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MI-LSAMP Research Intern
Western Michigan University
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Kalamazoo, Michigan Area
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Undergraduate Research Assistant
City of Kalamazoo
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Kalamazoo, Michigan Area
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Environmental Concerns Committee
Doctor of Philosophy - PhD
Chemical Engineering
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University of Pittsburgh
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Bachelor of Science - BS
Chemical Engineering
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Western Michigan University
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PITT STRIVE is funded by the National Science Foundation (NSF) Alliances for Graduate Education and the Professoriate-Knowledge Adoption and Translation (AGEP-KAT) program. AGEP-KAT funds support the expansion, adoption, and/or adaptation of research findings and evidence-based strategies and practices related to the participation and success of underrepresented minorities (URMs) in STEM graduate education, postdoctoral training, and academic STEM careers at all types of institutions of higher education. The AGEP-KAT award funds Transition to the Doctorate by Adaptable Engagement (TDAE) activities at the University of Pittsburgh’s Swanson School of Engineering to adopt evidence-based strategies to improve academic climate and the success of underrepresented doctoral students in engineering.
PITT STRIVE
Scholar
American Institute of Chemical Engineers
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Computational quantum chemistry promises to help guide the design of catalysts that are more sustainable and economical. This Feature Article gives a tutorial overview of how our group accounts for the thermodynamics and kinetics of chemical reactions in complex environments. We start with explanations of how to include environmental contributions when modeling homogeneous and heterogeneous catalytic processes. We also provide examples of schemes that use machine learning and alchemical perturbation density functional theory that eschew high computational costs while providing useful insights into chemical reaction mechanisms. With this toolbox of computational methods, we highlight progress in understanding how to reliably model renewable energy catalysis reaction mechanisms that occur in complex environments.
Computationally Guided Searches for Efficient Catalysts through Chemical/Materials Space: Progress and Outlook
The Journal of Physical Chemistry C
https://doi.org/10.1021/acs.jpcc.0c11345
Computational quantum chemistry provides fundamental chemical and physical insights into solvated reaction mechanisms across many areas of chemistry, especially in homogeneous and heterogeneous renewable energy catalysis. Such reactions may depend on explicit interactions with ions and solvent molecules that are nontrivial to characterize. Rigorously modeling explicit solvent effects with molecular dynamics usually brings steep computational costs while the performance of continuum solvent models such as polarizable continuum model (PCM), charge-asymmetric nonlocally determined local-electric (CANDLE), conductor-like screening model for real solvents (COSMO-RS), and effective screening medium method with the reference interaction site model (ESM-RISM) are less well understood for reaction mechanisms. Here, we revisit a fundamental aqueous hydride transfer reaction—carbon dioxide (CO2) reduction by sodium borohydride (NaBH4)—as a test case to evaluate how different solvent models perform in aqueous phase charge migrations that would be relevant to renewable energy catalysis mechanisms. For this system, quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations almost exactly reproduced energy profiles from QM simulations, and the Na+ counterion in the QM/MM simulations plays an insignificant role over ensemble averaged trajectories that describe the reaction pathway. However, solvent models used on static calculations gave much more variability in data depending on whether the system was modeled using explicit solvent shells and/or the counterion. We pinpoint this variability due to unphysical descriptions of charge-separated states in the gas phase (i.e., self-interaction errors), and we show that using more accurate hybrid functionals and/or explicit solvent shells lessens these errors. This work closes with recommended procedures for treating solvation in future computational efforts in studying renewable energy catalysis mechanisms.
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms
The Journal of Physical Chemistry A
https://doi.org/10.1021/acs.jpca.0c08961
Mixed solvents (i.e., binary or higher order mixtures of ionic or nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions and applications. Apart from fully explicit solvation treatments that can be difficult to parameterize or computationally expensive, there is currently no well-established first-principles regimen for reliably modeling atomic-scale chemistry in mixed solvent environments. We offer our perspective on how this process could be achieved in the near future as mixed solvent systems become more explored using theoretical and computational chemistry. We first outline what makes mixed solvent systems far more complex compared to single-component solvents. An overview of current and promising techniques for modeling mixed solvent environments is provided. We focus on so-called hybrid solvation treatments such as the conductor-like screening model for real solvents and the reference interaction site model, which are far less computationally demanding than explicit simulations. We also propose that cluster-continuum approaches rooted in physically rigorous quasi-chemical theory provide a robust, yet practical, route for studying chemical processes in mixed solvents.
First-principles modeling of chemistry in mixed solvents: Where to go from here?
The Journal of Chemical Physics
https://aip.scitation.org/doi/full/10.1063/1.5143207
We provide a critical overview of progress and challenges in computationally modeling multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss how the chemical and materials space of energetically efficient catalysis can be explored with computational chemistry. Since reactions for renewable energy catalysis can involve acid–base chemistry and/or ions under aqueous conditions, we then summarize how solvation can be modeled with quantum chemistry schemes using implicit, mixed implicit/explicit, and fully explicit solvation modeling. We will discuss the insights (and limitations) of these solvation models primarily through the scope of understanding CO2 reduction reaction mechanisms, but these will also be applicable for future work elucidating other reaction mechanisms of critical importance for human sustainability such as H2O oxidation and N2 reduction.
Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
WIREs Computational Molecular Science
https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1446
University of Pittsburgh Center for Energy
R. K. Mellon Graduate Fellow
National Science Foundation
Honorable Mention - Graduate Research Fellowships Program
PITT STRIVE is funded by the National Science Foundation (NSF) Alliances for Graduate Education and the Professoriate-Knowledge Adoption and Translation (AGEP-KAT) program. AGEP-KAT funds support the expansion, adoption, and/or adaptation of research findings and evidence-based strategies and practices related to the participation and success of underrepresented minorities (URMs) in STEM graduate education, postdoctoral training, and academic STEM careers at all types of institutions of higher education. The AGEP-KAT award funds Transition to the Doctorate by Adaptable Engagement (TDAE) activities at the University of Pittsburgh’s Swanson School of Engineering to adopt evidence-based strategies to improve academic climate and the success of underrepresented doctoral students in engineering.
UNIVERSITY OF PITTSBURGH SWANSON SCHOOL OF ENGINEERING OFFICE OF DIVERSITY
PITT STRIVE Scholar
Western Michigan University
College of Engineering and Applied Sciences Scholarship
Western Michigan University
MI-LSAMP Scholar
Western Michigan University
WMU Dean's Scholarship
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Bellaire, MI
Cody Fridley, EIT
Packaging Manager at Short’s Brewing Company
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India
Kunal Dalal
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https://www.linkedin.com/in/shuyu-yang-b51715148
Pittsburgh, PA
Shuyu Yang
Master Thesis Student at University of Pittsburgh Swanson School of Engineering
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River Falls, WI
Kunal Dalal
Production Engineer
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Coralville, IA
Shantanu Rachalwar
Engineering Manager at Moxie Solar
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Pune
Kunal Singh
Wolves of Dalal Street!
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Pune
Disha Mohite
Tata Consultancy Services|Engineering & Industry Services | CAD Engineer
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Whitehall, MI
Jeff Marcinkowski
Fruitland Township Supervisor at Fruitland Township
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Burwood, NS
Niraj Shah
Product Development Engineer at tna solutions Pty Ltd.
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Pune
Resham Chaudhari
System Engineer at Infosys
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Kalamazoo, MI
Stephanie Buglione
First-generation college graduate with a B.S. in Geochemistry from Western Michigan University seeking a full-time position in the space industry.
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Grand Rapids Metropolitan Area
Kayla Benda
Founder of Oh, Hello Companies | Product Photography | Social Media | Inbound Marketing
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Lapeer, MI
Laura L.
Computer Engineer, Software Engineer, Engineering Management
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Sterling Heights, MI
Steve Handloser
Bachelor's degree at Kettering University
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Flint, MI
Brittanie Elston
Client Account Manager at VIVE - Vendor Information Verification Experts
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Raleigh, NC
Stephen Hunter
Sr. Associate II, QC Sample Control (Lead)
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Detroit Metropolitan Area
Brandon Foster
HEV Advanced Engineer at Yazaki North America
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Plymouth, MI
Robert Clisch
Senior Designer at Compass Tech International
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Greater Kalamazoo Area
Piao Jian Tan
Research Technician w/ Iris Dx, Inc., Part-time Student (PhD) in Western Michigan Univeristy
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Very honored to be recognized on WMU’s The 30 list for Haworth College of Business. Great day to be a Bronco! 🤎💛 #wmu #the30
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Dear Friends,I will be retiring at the end of this year (after over 35 years at WMU)  and my last lecture in an in-person classroom will be on Dec.…
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This is what Mars looks like at night! quite different!!!
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Ecuador
Alex Maldonado
CEO - Agrobimsa S.A.
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Greater Chicago Area
Alex Maldonado
Visual communication & Design | Photographer
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Greater Chicago Area
Alex Maldonado
Accounting specialist / Payroll Administrator manager at Mintex inc
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Ecuador
Alex Maldonado
Gerente General en BioBac
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Crespières
Alex Maldonado
Final Year Media and Communications | Multicultural | ENG/FR/ESP | Outgoing | Energetic | Optimistic | Determined | Team player
Engineers Without Borders USA
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Biomedical Engineering Society Network
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