To prepare students for a scholarly career, the department mentors them on their path to publishing their first scholarly journal. We want to recognize the work of students who are first authors of their first peer-reviewed journal article.
Title
Directional Entropy Bands for Surface Characterization of Polymer Crystallization
Abstract
Molecular dynamics (MD) simulations provide atomistic insights into nucleation and crystallization in polymers, yet interpreting their complex spatiotemporal data remains a challenge. Existing order parameters face limitations, such as failing to account for directional alignment or lacking sufficient spatial resolution, preventing them from accurately capturing the anisotropic and heterogeneous characteristics of nucleation or the surface phenomena of polymer crystallization. We introduce a novel set of local order parameters—namely, directional entropy bands— that extend scalar entropy-based descriptors by capturing first-order angular moments of the local entropy field around each particle. We compare these against conventional metrics (entropy, the crystallinity index, and smooth overlap of atomic positions (SOAP) descriptors) in equilibrium MD simulations of polymer crystallization. We show that (i) scalar entropy bands demonstrate advantages compared to SOAP in polymer phase separation at single-snapshot resolution and (ii) directional extensions (dipole projections and gradient estimates) robustly highlight the evolving crystal–melt interface, enabling earlier nucleation detection and quantitative surface profiling. UMAP embeddings of these 24–30D feature vectors reveal a continuous melt–surface–core manifold, as confirmed by supervised boundary classification. Our approach is efficient and directly interpretable, offering a practical framework for studying polymer crystallization kinetics and surface growth phenomena.
Citation
Tourani, E.; Edwards, B. J.; Khomami, B. Directional Entropy Bands for Surface Characterization of Polymer Crystallization. Polymers 2025, 17, 2399. https://doi.org/ 10.3390/polym17172399
Advisor
Bamin Khomami
Abstract
Although localized high-concentration electrolytes (LHCEs) have been shown to improve the calendar lifetime of silicon anodes, the roles of the electrolyte constituents in calendar aging are not well understood. Here, we utilize a voltage hold protocol and an LHCE with varying molar ratios of lithium bis(fluorosulfonyl)imide (LiFSI), tetramethylene sulfone (TMS), and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) to probe the component roles during aging. Interestingly, the estimated calendar lifetime and irreversible lithium losses from the V-hold experiments are independent of the electrolyte formulations. Contrarily, the solid electrolyte interphase (SEI) composition depends on the electrolyte formulation. X-ray photoelectron spectroscopy shows that TMS-coordinated species decompose to form insoluble alkanes and lithium hydroxide (LiOH), while lithium fluoride (LiF) originates from the anion-coordination complex. The SEI composition does not appear to play a significant role in the silicon anode passivity, as measured by parasitic current, suggesting that the SEI-electrolyte interactions dictate the calendar aging mechanisms.
Citation
Steven Lam, Ankit Verma, Maxwell C. Schulze, Robert L. Sacci, Harry M. Meyer III, Michael J. Lance, Khryslyn G. Araño, Amanda L. Musgrove, Marco-Tulio Fonseca Rodrigues, Stephen E. Trask, Andrew Colclasure, and Gabriel M. Veith. ACS Applied Materials & Interfaces 2025 17 (30), 43020-43033. DOI: 10.1021/acsami.5c07869.
Advisor
Gabriel Veith, Tom Zawodzinski
Title
Smart culture medium optimization for recombinant protein production: Experimental, modeling, and AI/ML-driven strategies
Abstract
Recombinant protein production (RPP) is central to biotechnology, where recombinant proteins are used as either end products or catalysts in the synthesis of chemicals, fuels, and materials. Among the major cost drivers, culture medium plays a pivotal role in determining protein yield and quality. This review presents a comprehensive perspective on the critical stages of “smart” culture medium optimization: planning, screening, modeling, optimization, and validation. In the planning stage, we examine the nutritional and energetic roles of medium components, including carbon, nitrogen, amino acids, salts, and trace metals, and their impacts on culture parameters such as pH, oxidative state, and osmolality. We highlight the variability in trace metal content due to water sources, culture vessels, and raw materials, which can substantially influence RPP. The screening stage covers Design of Experiments (DoE) approaches, assessing their theoretical basis, implementation, and limitations. For modeling, we describe methods that integrate experimental data to develop predictive models for smart medium formulation. Model-based optimization strategies can then be employed to select optimal media compositions for a given application. The validation stage aims to evaluate model predictions and provide feedback for model training and refinement. Finally, we survey mechanistic and artificial intelligence/machine learning (AI/ML)-driven models as integrated, transformational tools for predictive modeling of bioprocess conditions, nutrient availability, cellular metabolism, and protein quality, with the goal of optimizing culture media to enhance protein yields while reducing costs and environmental impact. We conclude by addressing the challenges of translating laboratory-scale medium optimization to industrial-scale settings and exploring future AI/ML-driven approaches that may overcome current bottlenecks and accelerate medium design for RPP. Overall, this review provides a unified framework for advancing smart medium design in RPP.
Advisor
Cong Trinh
Title
Rheology of lignin and lignin-based solutions, dispersions, gels, polymer blends, and melts
Abstract
Lignin is an abundant resource that finds application in energy and sustainable materials development. In addition to the utilization of lignin in three-dimensional (3D) printing and hydrogel production, recent studies have reported the use of lignin as a liquid fuel additive. The characterization of the rheological properties of lignin and its derivatives is a dynamic and evolving field, underpinned by advances in experimental, analytical, and modeling techniques. This review provides a comprehensive overview of the recent progress in the study of lignin rheology, highlighting the interplay between structure, modification, and flow behavior in lignin-based solutions, dispersions, gels, polymer blends, and melts. A specific highlight of this review is how lignin concentration affects the rheological properties of lignin-based solutions and dispersions. Furthermore, the effect of lignin type on the properties of 3D-printed lignin-based composites is discussed. For polymer systems, this review discussed lignin-in-polymer solutions separately from lignin-filled polymer systems. Finally, challenges and perspectives on lignin rheology are clearly stated.
Advisor
Art Ragauskas
Title
Thermally stable and self-heleable lignin-based polyester
Abstract
The increased use of plastics and the associated environmental impact has catalyzed research on the development of bio-derived polymers. Bio-based polyesters have gained increased attention due to the abundance of their starting materials and ease of processing. Lignin is naturally occurring in biomass with rich carbon content, whose functionality and rigidity make it an ideal bio-derived candidate for bio-based polyesters. Herein, a lignin-based polyester with good thermal stability and self-repairability was synthesized from carboxylated lignin and epoxidized soybean oil. The synthesized lignin/epoxidized soybean oil (ESO) vitrimer was brittle such that its mechanical performance could not be recorded. However, when polyethylene glycol (PEG) was incorporated as a plasticizer, polymer samples exhibited acceptable ductility. From thermomechanical analysis of the synthesized polyesters, the plasticizer did not impair thermal stability of polymers, but greatly enhanced mechanical properties. Notably, all samples exhibited stability at high temperatures, and good glass transition temperatures (51.0 ± 0.9–78.0 ± 1.2 °C). The highest tensile strength (3.983 ± 0.1 MPa) and storage modulus (1463.67 ± 12.6 MPa) were recorded for the polyester containing 6 % w/w PEG. Moreover, the polymer samples exhibited self-healing capability at 180 °C. This work expands on valorization of lignin through the synthesis of bio-derived materials.
Advisor
Art Ragauskas