Institute for Critical Technology and Applied Science (ICTAS)

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ICTAS Vision: To be a premier institute to advance transformative, interdisciplinary research for a sustainable future. ICTAS Mission: To serve Virginia Tech, the Commonwealth of Virginia, the nation, and the world through high-impact research and scholarship at the intersections of engineering, the sciences -- physical, life, and social -- and the humanities. To this end, advance the frontiers of knowledge and education, enhance the educational experience of undergraduate, graduate, and professional students, and promote economic development through the creation and application of innovative research that enhances the quality of life and preserves our natural resources.

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2010 Doctoral Scholars Reception Presentation
Mahajan, R. L. (Institute for Critical Technology and Applied Science (ICTAS), Virginia Tech, 2010-09-02)
3D printed graphene-based self-powered strain sensors for smart tires in autonomous vehicles
Maurya, Deepam; Khaleghian, Seyedmeysam; Sriramdas, Rammohan; Kumar, Prashant; Kishore, Ravi Anant; Kang, Min-Gyu; Kumar, Vireshwar; Song, Hyun-Cheol; Lee, Seul-Yi; Yan, Yongke; Park, Jung-Min (Jerry); Taheri, Saied; Priya, Shashank (2020-10-26)
The transition of autonomous vehicles into fleets requires an advanced control system design that relies on continuous feedback from the tires. Smart tires enable continuous monitoring of dynamic parameters by combining strain sensing with traditional tire functions. Here, we provide breakthrough in this direction by demonstrating tire-integrated system that combines direct mask-less 3D printed strain gauges, flexible piezoelectric energy harvester for powering the sensors and secure wireless data transfer electronics, and machine learning for predictive data analysis. Ink of graphene based material was designed to directly print strain sensor for measuring tire-road interactions under varying driving speeds, normal load, and tire pressure. A secure wireless data transfer hardware powered by a piezoelectric patch is implemented to demonstrate self-powered sensing and wireless communication capability. Combined, this study significantly advances the design and fabrication of cost-effective smart tires by demonstrating practical self-powered wireless strain sensing capability. Designing efficient sensors for smart tires for autonomous vehicles remains a challenge. Here, the authors present a tire-integrated system that combines direct mask-less 3D printed strain gauges, flexible piezoelectric energy harvester for powering the sensors and secure wireless data transfer electronics, and machine learning for predictive data analysis.
Abiotic synthesis of graphite in hydrothermal vents
Estes, Emily R.; Berti, Debora; Coffey, Nicole R.; Hochella, Michael F. Jr.; Wozniak, Andrew S.; Luther, George W. III (2019-11-15)
Deciphering the origin, age, and composition of deep marine organic carbon remains a challenge in understanding the dynamics of the marine carbon cycle. In particular, the composition of aged organic carbon and what allows its persistence in the deep ocean and in sediment is unresolved. Here, we observe that both high and low temperature hydrothermal vents at the 9 degrees 50' N; 104 degrees 17.5 W East Pacific Rise (EPR) vent field are a source for (sub) micron-sized graphite particles. We demonstrate that commonly applied analytical techniques for quantification of organic carbon detect graphite. These analyses thereby classify graphite as either dissolved or particulate organic carbon, depending on the particle size and filtration method, and overlook its relevance as a carbon source to the deep ocean. Settling velocity calculations indicate the potential for these (sub)micron particles to become entrained in the buoyant plume and distributed far from the vent fields. Thus, our observations provide direct evidence for hydrothermal vents acting as a source of old carbon to the deep ocean.
Abundance and Speciation of Surface Oxygen on Nanosized Platinum Catalysts and Effect on Catalytic Activity
Serra-Maia, Rui; Winkler, Christopher; Murayama, Mitsuhiro; Tranhuu, Kevin; Michel, F. Marc (2018-06-18)
Oxygen at the surface of nanosized platinum has a direct effect on catalytic activity of oxidation−reduction chemical reactions. However, the abundance and speciation of oxygen remain uncertain for platinum with different particle size and shape characteristics, which has hindered the development of fundamental property−activity relationships. We have characterized two commercially available platinum nanocatalysts known as Pt black and Pt nanopowder to evaluate the effects of synthesis and heating conditions on the physical and surface chemical properties, as well as on catalytic activity. Characterization using complementary electron microscopy, X-ray scattering, and spectroscopic methods showed that the larger average crystallite size of Pt nanopowder (23 nm) compared to Pt black (11 nm) corresponds with a 70% greater surface oxygen concentration. Heating the samples in air resulted in an increase in surface oxygen concentration for both nanocatalysts. Surface oxygen associated with platinum is in the form of chemisorbed oxygen, and no significant amounts of chemically bonded platinum oxide were found for any of the samples. The increase in surface oxygen abundance during heating depends on the initial size and surface oxygen content. Hydrogen peroxide decomposition rate measurements showed that larger particle size and higher surface chemisorbed oxygen correlate with enhanced catalytic activity. These results are particularly important for future studies that aim to relate the properties of platinum, or other metal nanocatalysts, with surface reactivity.
Aerosol microdroplets exhibit a stable pH gradient
Wei, Haoran; Vejerano, Eric P.; Leng, Weinan; Huang, Qishen; Willner, Marjorie R.; Marr, Linsey C.; Vikesland, Peter J. (2018-07-10)
Suspended aqueous aerosol droplets (< 50 mu m) are microreactors for many important atmospheric reactions. In droplets and other aquatic environments, pH is arguably the key parameter dictating chemical and biological processes. The nature of the droplet air/water interface has the potential to significantly alter droplet pH relative to bulk water. Historically, it has been challenging to measure the pH of individual droplets because of their inaccessibility to conventional pH probes. In this study, we scanned droplets containing 4-mercaptobenzoic acid-functionalized gold nanoparticle pH nanoprobes by 2D and 3D laser confocal Raman microscopy. Using surface-enhanced Raman scattering, we acquired the pH distribution inside approximately 20-mu m-diameter phosphate-buffered aerosol droplets and found that the pH in the core of a droplet is higher than that of bulk solution by up to 3.6 pH units. This finding suggests the accumulation of protons at the air/water interface and is consistent with recent thermodynamic model results. The existence of this pH shift was corroborated by the observation that a catalytic reaction that occurs only under basic conditions (i.e., dimerization of 4-aminothiophenol to produce dimercaptoazobenzene) occurs within the high pH core of a droplet, but not in bulk solution. Our nanoparticle probe enables pH quantification through the cross-section of an aerosol droplet, revealing a spatial gradient that has implications for acid-base-catalyzed atmospheric chemistry.
Antibacterial efficacy of core-shell nanostructures encapsulating gentamicin against an in vivo intracellular Salmonella model
Ranjan, Ashish; Pothayee, Nikorn; Seleem, Mohamed N.; Tyler, Ronald D.; Brenseke, Bonnie; Sriranganathan, Nammalwar; Riffle, Judy S.; Kasimanickam, Ramanathan K. (Dove Medical Press, 2009-01-01)
Pluronic based core-shell nanostructures encapsulating gentamicin were designed in this study. Block copolymers of (PAA(+/-)Na-b-(PEO-b-PPO-b-PEO)-b-PAA(+/-)Na) were blended with PAA(-) Na(+) and complexed with the polycationic antibiotic gentamicin to form nanostructures. Synthesized nanostructures had a hydrodynamic diameter of 210 nm, zeta potentials of -0.7 (+/-0.2), and incorporated approximately 20% by weight of gentamicin. Nanostructures upon co-incubation with J774A.1 macrophage cells showed no adverse toxicity in vitro. Nanostructures administered in vivo either at multiple dosage of 5 microg g(-1) or single dosage of 15 microg g(-1) in AJ-646 mice infected with Salmonella resulted in significant reduction of viable bacteria in the liver and spleen. Histopathological evaluation for concentration-dependent toxicity at a dosage of 15 microg g(-1) revealed mineralized deposits in 50% kidney tissues of free gentamicin-treated mice which in contrast was absent in nanostructure-treated mice. Thus, encapsulation of gentamicin in nanostructures may reduce toxicity and improve in vivo bacterial clearance.
The assembly of integrated rat intestinal-hepatocyte cultures
Kothari, Anjaney; Rajagopalan, Padmavathy (2019-11)
The jejunum is the segment of the small intestine responsible for several metabolism and biotransformation functions. In this report, we have cultured rat jejunum explants in vitro and integrated them with hepatocyte cultures. We have also investigated the changes in jejunum function at different locations since spatial variations in intestinal functions have been reported previously. We divided the length of the rat jejunum into three distinct regions of approximately 9 cm each. We defined the regions as proximal (adjacent to the duodenum), medial, and distal (adjacent to the ileum). Spatiotemporal variations in functions were observed between these regions within the jejunum. Alkaline phosphatase activity (a marker of enterocyte function), decreased twofold between the proximal and distal regions at 4 hr. Lysozyme activity (a marker of Paneth cell function) increased from the proximal to the distal jejunum by 40% at 24 hr. Mucin-covered areas, a marker of goblet cell function, increased by twofold between the proximal and distal segments of the jejunum at 24 hr. When hepatocytes were integrated with proximal jejunum explants, statistically higher urea (similar to 2.4-fold) and mucin (57%) production were observed in the jejunum explants. The integrated intestine-liver cultures can be used as a platform for future investigations.
Atypical Neurogenesis, Astrogliosis, and Excessive Hilar Interneuron Loss Are Associated with the Development of Post-Traumatic Epilepsy
Gudenschwager-Basso, Erwin Kristobal; Shandra, Oleksii; Volanth, Troy; Patel, Dipan C.; Kelly, Colin; Browning, Jack L.; Wei, Xiaoran; Harris, Elizabeth A.; Mahmutovic, Dzenis; Kaloss, Alexandra M.; Correa, Fernanda Guilhaume; Decker, Jeremy; Maharathi, Biswajit; Robel, Stefanie; Sontheimer, Harald; VandeVord, Pamela J.; Olsen, Michelle L.; Theus, Michelle H. (MDPI, 2023-04-25)
Background: Traumatic brain injury (TBI) remains a significant risk factor for post-traumatic epilepsy (PTE). The pathophysiological mechanisms underlying the injury-induced epileptogenesis are under investigation. The dentate gyrus—a structure that is highly susceptible to injury—has been implicated in the evolution of seizure development. Methods: Utilizing the murine unilateral focal control cortical impact (CCI) injury, we evaluated seizure onset using 24/7 EEG video analysis at 2–4 months post-injury. Cellular changes in the dentate gyrus and hilus of the hippocampus were quantified by unbiased stereology and Imaris image analysis to evaluate Prox1-positive cell migration, astrocyte branching, and morphology, as well as neuronal loss at four months post-injury. Isolation of region-specific astrocytes and RNA-Seq were performed to determine differential gene expression in animals that developed post-traumatic epilepsy (PTE⁺) vs. those animals that did not (PTE⁻), which may be associated with epileptogenesis. Results: CCI injury resulted in 37% PTE incidence, which increased with injury severity and hippocampal damage. Histological assessments uncovered a significant loss of hilar interneurons that coincided with aberrant migration of Prox1-positive granule cells and reduced astroglial branching in PTE⁺ compared to PTE⁻ mice. We uniquely identified Cst3 as a PTE⁺-specific gene signature in astrocytes across all brain regions, which showed increased astroglial expression in the PTE⁺ hilus. Conclusions: These findings suggest that epileptogenesis may emerge following TBI due to distinct aberrant cellular remodeling events and key molecular changes in the dentate gyrus of the hippocampus.
Automating the PathLinker app for Cytoscape
Huang, Li Jun; Law, Jeffrey N.; Murali, T. M. (F1000Research, 2018-06-12)
PathLinker is a graph-theoretic algorithm originally developed to reconstruct the interactions in a signaling pathway of interest. It efficiently computes multiple short paths within a background protein interaction network from the receptors to transcription factors (TFs) in a pathway. Since December 2015, PathLinker has been available as an app for Cytoscape. This paper describes how we automated the app to use the CyRest infrastructure and how users can incorporate PathLinker into their software pipelines.
The Black Swan(s) & Transformative Technologies at Dahlgren: An informal discussion of the future
Mahajan, R. L. (Institute for Critical Technology and Applied Science (ICTAS), Virginia Tech, 2011-09-16)
Bubble cloud behavior and ablation capacity for histotripsy generated from intrinsic or artificial cavitation nuclei
Edsall, Connor; Khan, Zerin Mahzabin; Mancia, Lauren; Hall, Sarah; Mustafa, Waleed; Johnsen, Eric; Klibanov, Alexander L.; Durmaz, Yasemin Yuksel; Vlaisavljevich, Eli (2021-03)
The study described here examined the effects of cavitation nuclei characteristics on histotripsy. High-speed optical imaging was used to compare bubble cloud behavior and ablation capacity for histotripsy generated from intrinsic and artificial cavitation nuclei (gas-filled microbubbles, fluid-filled nanocones). Results showed a significant decrease in the cavitation threshold for microbubbles and nanocones compared with intrinsic-nuclei controls, with predictable and well-defined bubble clouds generated in all cases. Red blood cell experiments showed complete ablations for intrinsic and nanocone phantoms, but only partial ablation in microbubble phantoms. Results also revealed a lower rate of ablation in artificial-nuclei phantoms because of reduced bubble expansion (and corresponding decreases in stress and strain). Overall, this study demonstrates the potential of using artificial nuclei to reduce the histotripsy cavitation threshold while highlighting differences in the bubble cloud behavior and ablation capacity that need to be considered in the future development of these approaches. (E-mail: cwedsall@vt.edu) (C) 2020 The Author(s). Published by Elsevier Inc. on behalf of World Federation for Ultrasound in Medicine & Biology.
Building a safety program to protect the nanotechnology workforce: a guide for small to medium-sized enterprises.
Hull, Matthew S. (National Institute For Occupational Safety And Health, Dhhs (NIOSH), 2016-03-31)
This guide provides entrepreneurs and business owners with the tools necessary to develop and implement a written health and safety program to protect employees and colleagues. The guide helps readers recognize and control potential hazards and risks from nanomaterial processes that may adversely impact the health, safety, and well-being of employees and the productivity of business.
Cell-free protein synthesis energized by slowly-metabolized maltodextrin
Wang, Yiran; Zhang, Y. H. Percival (2009-06-28)
Background Cell-free protein synthesis (CFPS) is a rapid and high throughput technology for obtaining proteins from their genes. The primary energy source ATP is regenerated from the secondary energy source through substrate phosphorylation in CFPS. Results Distinct from common secondary energy sources (e.g., phosphoenolpyruvate - PEP, glucose-6-phosphate), maltodextrin was used for energizing CFPS through substrate phosphorylation and the glycolytic pathway because (i) maltodextrin can be slowly catabolized by maltodextrin phosphorylase for continuous ATP regeneration, (ii) maltodextrin phosphorylation can recycle one phosphate per reaction for glucose-1-phosphate generation, and (iii) the maltodextrin chain-shortening reaction can produce one ATP per glucose equivalent more than glucose can. Three model proteins, esterase 2 from Alicyclobacillus acidocaldarius, green fluorescent protein, and xylose reductase from Neurospora crassa were synthesized for demonstration. Conclusion Slowly-metabolized maltodextrin as a low-cost secondary energy compound for CFPS produced higher levels of proteins than PEP, glucose, and glucose-6-phospahte. The enhancement of protein synthesis was largely attributed to better-controlled phosphate levels (recycling of inorganic phosphate) and a more homeostatic reaction environment.
Combinatory Finite Element and Artificial Neural Network Model for Predicting Performance of Thermoelectric Generator
Kishore, Ravi Anant; Mahajan, Roop L.; Priya, Shashank (MDPI, 2018-08-24)
Thermoelectric generators (TEGs) are rapidly becoming the mainstream technology for converting thermal energy into electrical energy. The rise in the continuous deployment of TEGs is related to advancements in materials, figure of merit, and methods for module manufacturing. However, rapid optimization techniques for TEGs have not kept pace with these advancements, which presents a challenge regarding tailoring the device architecture for varying operating conditions. Here, we address this challenge by providing artificial neural network (ANN) models that can predict TEG performance on demand. Out of the several ANN models considered for TEGs, the most efficient one consists of two hidden layers with six neurons in each layer. The model predicted TEG power with an accuracy of ±0.1 W, and TEG efficiency with an accuracy of ±0.2%. The trained ANN model required only 26.4 ms per data point for predicting TEG performance against the 6.0 minutes needed for the traditional numerical simulations.
Combined effects of copper, nickel, and zinc on growth of a freshwater mussel (Villosa iris) in an environmentally relevant context
Timpano, Anthony J.; Jones, Jess W.; Beaty, Braven; Hull, Matthew; Soucek, David J.; Zipper, Carl E. (Elsevier, 2022-01)
Trace metals rarely contaminate freshwaters independently, hence regulatory limits based on single-metal toxicity may be underprotective of aquatic life. This could be especially the case for rare and sensitive fauna like freshwater mussels, such as those suppressed in the Clinch and Powell Rivers in eastern USA where trace metals are long-term contaminants but at concentrations below regulatory limits. We hypothesized metal mixtures may be exerting combined effects on mussels, resulting in greater toxicity than would be predicted based on single-metal exposures. To test that hypothesis, we conducted two experiments exposing juvenile rainbow mussels (Villosa iris) for 42 days to dissolved copper, nickel, and zinc, individually and in three-metal mixtures, in an environmentally-relevant context of water with chemistry (hardness 155 mg/L as CaCO3, dissolved organic carbon 1.7-2.3 mg/L, pH 8.4) similar to that of the Clinch River, which receives alkaline mine drainage. We used a toxic unit approach, selecting test concentrations based on literature values for the lower of 28-day survival or growth (length) effect concentrations for Villosa iris or Lampsilis siliquoidea (fatmucket). Our first experiment confirmed survival and growth effects when acute and chronic water quality criteria, respectively, are approached and/or exceeded. Our second experiment, at lower concentrations, showed no effects on survival but combined effects on growth were evident: a mixture of Cu, Ni, and Zn (7.2 +/- 1.2, 65.3 +/- 6.1, 183 +/- 32 mu g/L, respectively) inhibited growth (dry weight) by 95% versus 73%, 74%, and 83% inhibition for single-metal exposures to Cu, Ni, and Zn of similar concentration (8.0 +/- 1.1, 63.5 +/- 4.8, 193 +/- 31 mu g/L, respectively). Furthermore, a mixture of Cu, Ni, and Zn with individual concentrations 21%, 29%, and 37% of their water quality criteria (3.4 +/- 1.2, 21.8 +/- 1.8, and 62.1 +/- 8.4 mu g/L, respectively) inhibited growth (dry weight) by 61% relative to controls. Our observation of combined effects suggests that regulatory limits based on single-metal toxicity may be underprotective of freshwater mussels when multiple metals are present.
Compositionally Graded Multilayer Ceramic Capacitors
Song, Hyun-Cheol; Zhou, Jie E.; Maurya, Deepam; Yan, Yongke; Wang, Yu U.; Priya, Shashank (Springer Nature, 2017-09-27)
Multilayer ceramic capacitors (MLCC) are widely used in consumer electronics. Here, we provide a transformative method for achieving high dielectric response and tunability over a wide temperature range through design of compositionally graded multilayer (CGML) architecture. Compositionally graded MLCCs were found to exhibit enhanced dielectric tunability (70%) along with small dielectric losses (< 2.5%) over the required temperature ranges specified in the standard industrial classifications. The compositional grading resulted in generation of internal bias field which enhanced the tunability due to increased nonlinearity. The electric field tunability of MLCCs provides an important avenue for design of miniature filters and power converters.
Computational approaches for discovery of common immunomodulators in fungal infections: towards broad-spectrum immunotherapeutic interventions
Kidane, Yared H.; Lawrence, Christopher B.; Murali, T. M. (2013-10-07)
Background Fungi are the second most abundant type of human pathogens. Invasive fungal pathogens are leading causes of life-threatening infections in clinical settings. Toxicity to the host and drug-resistance are two major deleterious issues associated with existing antifungal agents. Increasing a host’s tolerance and/or immunity to fungal pathogens has potential to alleviate these problems. A host’s tolerance may be improved by modulating the immune system such that it responds more rapidly and robustly in all facets, ranging from the recognition of pathogens to their clearance from the host. An understanding of biological processes and genes that are perturbed during attempted fungal exposure, colonization, and/or invasion will help guide the identification of endogenous immunomodulators and/or small molecules that activate host-immune responses such as specialized adjuvants. Results In this study, we present computational techniques and approaches using publicly available transcriptional data sets, to predict immunomodulators that may act against multiple fungal pathogens. Our study analyzed data sets derived from host cells exposed to five fungal pathogens, namely, Alternaria alternata, Aspergillus fumigatus, Candida albicans, Pneumocystis jirovecii, and Stachybotrys chartarum. We observed statistically significant associations between host responses to A. fumigatus and C. albicans. Our analysis identified biological processes that were consistently perturbed by these two pathogens. These processes contained both immune response-inducing genes such as MALT1, SERPINE1, ICAM1, and IL8, and immune response-repressing genes such as DUSP8, DUSP6, and SPRED2. We hypothesize that these genes belong to a pool of common immunomodulators that can potentially be activated or suppressed (agonized or antagonized) in order to render the host more tolerant to infections caused by A. fumigatus and C. albicans. Conclusions Our computational approaches and methodologies described here can now be applied to newly generated or expanded data sets for further elucidation of additional drug targets. Moreover, identified immunomodulators may be used to generate experimentally testable hypotheses that could help in the discovery of broad-spectrum immunotherapeutic interventions. All of our results are available at the following supplementary website: http://bioinformatics.cs.vt.edu/~murali/supplements/2013-kidane-bmc
Connectivity Measures for Signaling Pathway Topologies
Franzese, Nicholas; Groce, Adam; Murali, T. M.; Ritz, Anna (Virginia Tech, 2019-03-30)
Characterizing cellular responses to different extrinsic signals is an active area of research, and curated pathway databases describe these complex signaling reactions. Here, we revisit a fundamental question in signaling pathway analysis: are two molecules “connected” in a network? This question is the first step towards understanding the potential influence of molecules in a pathway, and the answer depends on the choice of modeling framework. We examined the connectivity of Reactome signaling pathways using four different pathway representations. We find that Reactome is very well connected as a graph, moderately well connected as a compound graph or bipartite graph, and poorly connected as a hypergraph (which captures many-to-many relationships in reaction networks). We present a novel relaxation of hypergraph connectivity that iteratively increases connectivity from a node while preserving the hypergraph topology. This measure, B-relaxation distance, provides a parameterized transition between hypergraph connectivity and graph connectivity. B-relaxation distance is sensitive to the presence of small molecules that participate in many functionally unrelated reactions in the network. We also define a score that quantifies one pathway’s downstream influence on another, which can be calculated as B-relaxation distance gradually relaxes the connectivity constraint in hypergraphs. Computing this score across all pairs of 34 Reactome pathways reveals two case studies of pathway influence, and we describe the specific reactions that contribute to the large influence score. Our method lays the groundwork for other generalizations of graph-theoretic concepts to hypergraphs in order to facilitate signaling pathway analysis.
Contemplative Practices for a Technological Society: Cultivating Mind Body Practices to Invent our Future
Mahajan, R. L. (Institute for Critical Technology and Applied Science (ICTAS), Virginia Tech, 2013-04-11)
Continuous synthesis of Zn2Al-CO3 layered double hydroxides: a comparison of bench, pilot and industrial scale syntheses
Clark, Ian; Gomes, Rachel Louise; Crawshaw, C.; Neve, L.; Lodge, Rhys; Fay, Michael; Winkler, C.; Hull, Matthew S.; Lester, Ed (2019-04-01)
Zn2Al-CO3 was produced continuously at bench (g h(-1)), pilot (100s g h -1) and industrial scale (10s kg h(-1)). Crystal domain length and BET surface area were similar at all three scales although there was a small increase at pilot scale. Platelet size increased from 120 nm at bench to 177 nm and 165 nm at pilot scale and industrial scale, respectively. Overall this paper shows that the increase in scale by almost 2000x does not impact on the overall product quality which is an excellent indicator that continuous hydrothermal synthesis is a route for nanomaterials synthesis.

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