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Advances in science and engineering Technology International Conferences

作者： Sajedah Al-Momani Salam Dhou Biomedical Engineering Graduate Program American University of Sharjah Sharjah UAE Department of Computer Science and Engineering American University of Sharjah Sharjah UAE

Spinal functional Magnetic Resonance Imaging (fMRI) is a newly emerging non-invasive imaging technique that has been introduced to study the Blood Oxygenation Level Dependent (BOLD) changes in the spinal cord associated with a certain activity or even at rest. Spinal fMRI is also used to assess the treatment of many dysfunctions affect the spinal cord such as spinal cord injury (SCI) and Multiple sclerosis (MS). The purpose of this paper is to propose a literature review of spinal fMRI studies performed on healthy human volunteers. The studies reviewed are divided based on the paradigm being performed during image acquisition into (1) studies under activities and stimulus which are further classified according to the type of the stimuli, and (2) studies at resting state. Moreover, the limitations of spinal fMRI and how to tackle them are discussed.

关键词： Spinal fMRI BOLD contrast Spinal fMRI limitations

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Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

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Physical Review materials 2020年第11期4卷 113805-113805页

作者： Katherine J. Harmon Kendra Letchworth-Weaver Alex P. Gaiduk Federico Giberti Francois Gygi Maria K. Y. Chan Paul Fenter Giulia Galli Applied Physics Graduate Program Northwestern University Evanston Illinois 60208 USA Center for Nanoscale Materials Argonne National Laboratory Lemont Illinois 60439 USA Pritzker School of Molecular Engineering University of Chicago Chicago Illinois 60637 USA Department of Physics and Astronomy James Madison University Harrisonburg Virginia 22807 USA Department of Computer Science University of California Davis California 95616 USA Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA Materials Science Division Argonne National Laboratory Lemont Illinois 60439 USA Department of Chemistry University of Chicago Chicago Illinois 60637 USA

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al2O3(001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. While there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in bo

关键词： First-principles calculations Surface & interfacial phenomena Liquid-solid interfaces Electronic structure X-ray reflectivity

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MOF-based magnetically manipulated microwheel-robots for triglyceride degradation

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Matter 2025年

作者： Liang, Zixian Zhang, Jiahao Cao, Qinyi Li, Wanyuan Dai, Yuting Zhao, Yining Ou, Leyan Lei, Dapeng Liu, Kunfeng Luo, Zonghua Xiong, Ze Jiang, Guihua Ning, Yin Wang, Jizhuang Tang, Jinyao Li, Dan College of Chemistry and Materials Science Jinan University Guangzhou 510632 China Guangdong Provincial Key Laboratory of Supramolecular Coordination Chemistry Jinan University Guangzhou China School of Biomedical Engineering & State Key Laboratory of Advanced Medical Materials and Devices ShanghaiTech University Shanghai 201210 China Guangzhou Key Laboratory of Molecular Functional Imaging and Artificial Intelligence for Major Brain Diseases The Department of Medical Imaging Guangdong Second Provincial General Hospital Xingangzhong Road 466 Guangzhou 518037 China Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong 999077 China

Micro/nanorobots (MNRs) have demonstrated immense potential in the biomedical field, particularly magnetic-controlled MNRs, due to their non-invasive operation, high controllability, and excellent penetration abilities. Metal-organic frameworks (MOFs) are ideal for micro-robot design due to their high payload capacity and responsiveness. But creating customizable MOF-based micro-robots presents challenges. This study presents a novel method combining micro/nanofabrication and biphasic interfacial crystallization to construct customizable MOF-based magnetically manipulated microwheel-robots (MMWRs). By incorporating magnetic nanoparticles in situ, these MMWRs exhibit excellent magnetic responsiveness, performing various motions—such as standing, lying, rotating, tumbling, and rolling—under adjustable magnetic fields, enabling precise control and complex task execution. Furthermore, lipase-loaded MMWRs efficiently degrade tributyrin, with motion-induced diffusion and a pH-responsive feedback mechanism enhancing lipase release and degradation efficiency. Positron emission tomography with computed tomography imaging confirmed the potential of MMWRs in a simulated pipeline scenario. The customizable MOF-based micro-robots pave the way for advancements in environmental degradation and disease treatment. © 2025 Elsevier Inc.

关键词： biphasic interfacial crystallization magnetic microrobots MAP 6: Development MOF-based microrobots triglyceride degradation

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Phononics of Graphene and Graphene Composites

arXiv

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arXiv 2019年

作者： Balandin, Alexander A. Center Department of Electrical and Computer Engineering Materials Science and Engineering Program University of California Riverside RiversideCA92521 United States

I present a concise account concerning the emergence of a research field, which deals with the thermal properties of graphene, covering the refinement of understanding of phonon transport in two-dimensional material systems. The practical application of graphene and few-layer graphene in thermal interface materials are also discussed. Copyright © 2019, The Authors. All rights reserved.

关键词： Graphene

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biomedical applications of polyphosphazenes

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Medical Devices and Sensors 2020年第6期3卷 e10113页

作者： Ogueri, Kenneth S. Ogueri, Kennedy S. Ude, Chinedu C. Allcock, Harry R. Laurencin, Cato T. Department of Materials Science and Engineering University of Connecticut StorrsCT United States Connecticut Convergence Institute for Translation in Regenerative Engineering University of Connecticut Health Center FarmingtonCT United States Department of Chemistry The Pennsylvania State University University ParkPA United States Department of Orthopaedic Surgery University of Connecticut Health Center FarmingtonCT United States Department of Chemical and Biomolecular Engineering University of Connecticut StorrsCT United States Department of Biomedical Engineering University of Connecticut StorrsCT United States

Ever since the pioneering research efforts on their utility in biomedicine, polyphosphazene polymers have witnessed enormous growth and expansion in several biomedical applications due to their unique properties. The development of this exceptional biodegradable system with extraordinary design flexibility, property tunability and neutral bioactivity could stimulate an unprecedented paradigm in biomaterial design. Thus, polyphosphazenes are, undoubtedly, the next-generation biomaterials. This editorial provides a brief perspective on the promising prospects of polyphosphazene-based biomaterials for medical device technology, focusing mainly on the authors’ work on this particular polymeric system. © 2020 Wiley Periodicals LLC

关键词： Biodegradability

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Review of Image-Guided Percutaneous Coronary Interventions

Review of Image-Guided Percutaneous Coronary Interventions

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Advances in science and engineering Technology International Conferences

作者： Aseel Alatoom Jumana Farhat Salam Dhou Biomedical Engineering Graduate Program American University of Sharjah Sharjah UAE Department of Computer Science and Engineering American University of Sharjah Sharjah UAE

Image-guided surgery (IGS) involves using surgical instruments tracking system to guide the surgeon during invasive surgical procedures. The use of preoperative or intraoperative images is very essential in providing navigation for different medical applications. In this paper, a literature review of different imaging modalities that aid in the diagnosis and treatment of coronary artery disease (CAD) is proposed. The imaging modalities discussed include x-ray fluoroscopy, coronary computed tomography angiography (CCTA), fractional flow reserve (FFR), cardiac single-photon emission computed tomography (SPECT), cardiovascular magnetic resonance imaging (CMRI) and ultrasound. Additionally, pseudoaneurysms, which can result from percutaneous coronary interventions (PCI) procedure, are reviewed as well as the treatment procedure. Finally, a comparison between the different imaging modalities is carried out, based on the number of papers that have been published, in addition to the sensitivity and specificity for each modality according to PubMed and Web of science databases.

关键词： Coronary artery disease Image-guided interventions Percutaneous coronary intervention X-ray Computed tomography Fractional flow reserve Ultrasound Single photon emission computed tomography Magnetic resonance imaging Pseudoaneurysm

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Phytotherapeutic potential of Campomanesia xanthocarpa (Mart.) O. Berg: antitumor effects in vitro and in silico, with emphasis on SK-MEL-28 melanoma cells-a study on leaf and fruit infusions

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In silico pharmacology 2024年第2期12卷 105页

作者： Vanessa Ruana Ferreira da Silva Gilnei Bruno da Silva Daiane Manica Carolina Turnes Pasini Deolindo Margarete Dulce Bagatini Aniela Pinto Kempka Multicentric Postgraduate Program in Biochemistry and Molecular Biology State University of Santa Catarina Lages SC Brazil. Postgraduate Program in Biochemistry Federal University of Santa Catarina Florianópolis SC Brazil. Ministry of AgricultureLivestock and Food Supply Federal Agricultural Defense Laboratory São José SC Brazil. Department of Food Science and Technology Federal University of Santa Catarina Florianópolis SC Brazil. Postgraduate Program in Biomedical Sciences Federal University of Fronteira Sul Chapecó SC Brazil. Department of Food Engineering and Chemical Engineering Santa Catarina State University Fernando de Noronha Street BR 282 Km 573.5 Pinhalzinho SC 89870-000 Brazil.

The study investigated the efficacy of Campomanesia xanthocarpa infusions on human melanoma cells (SK-MEL-28). The phytochemical profile revealed 18 phenolic compounds in the leaf infusion and 9 in the fruit infusion. After 24 h of treatment, the infusions demonstrated antineoplastic effects, reducing cell viability at all tested concentrations for the leaf infusion. For the fruit infusion, a significant reduction in cell viability was observed specifically at the 800 μg/mL concentration. Fluorescence microscopy and mitochondrial membrane potential results indicated that the leaf infusion was more effective in reducing cell viability and mitochondrial function in SK-MEL-28 cells, possibly due to its greater variety of phenolic compounds compared to the fruit infusion. The leaf infusion also induced higher production of intracellular reactive oxygen species compared to the fruit infusion. Protein sulfhydryl levels were reduced for the leaf infusion. Epigallocatechin gallate, Isoquercitrin, Rutin, Kaempferol-3-O-rutinoside, Chlorogenic acid, and Ellagic acid were identified as the main compounds with activity against SK-MEL-28 cells. Molecular docking analysis underscored factors such as affinity, cavity size, binding mode, and contact residues with specific compounds chosen for their favorable properties in targeting BRAF, CDK4, CDK6, MEK1, and MEK2. The variability in binding affinities may directly influence the compounds' ability to inhibit different signaling pathways related to cancer cell growth and proliferation. The results suggest that phenolic compounds from C. xanthocarpa extracts have therapeutic potential and could contribute to melanoma therapies.

关键词： Antineoplastic effect Bioactive compounds Cell viability Molecular docking SK-MEL-28 Simultaneous inhibitions

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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

arXiv

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arXiv 2023年

作者： Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K.H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M.A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni Institut de Ciència de Materials de Barcelona ICMAB-CSIC Campus UAB Bellaterra08193 Spain Univ. Grenoble-Alpes CEA IRIG-MEM-L Sim Grenoble38000 France LausanneCH-1015 Switzerland Institute for Materials Chemistry Technical University of Vienna Getreidemarkt 9/165-TC ViennaA-1060 Austria Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich JARA JülichD-52425 Germany Forschungszentrum Jülich JülichD-52425 Germany Department of Electromechanical Systems and Metal Engineering Ghent University Belgium Ghent University Belgium Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Norwegian EuroHPC Competence Center Sigma2 AS Norway SINTEF Industry Materials Physics Oslo Norway Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Université catholique de Louvain Chemin des Étoiles 8 Louvain-la-Neuve1348 Belgium LausanneCH-1015 Switzerland Kongens Lyngby2800 Denmark VilligenCH-5232 Switzerland University of Vienna Faculty of Physics Center for Computational Materials Science Kolingasse 14-16 ViennaA-1090 Austria VASP Software GmbH Sensengasse 8 ViennaA-1090 Austria Helmholtz-Zentrum Dresden-Rossendorf GörlitzD-02826 Germany Center for Sustainable Systems Design University of Paderborn PaderbornD-33098 Germany OCAS NV ArcelorMittal Global R&D Gent Pres. J. F. Kennedylaan 3 ZelzateB-9060 Belgium Dynamics of Condensed Matter Theoretical Chemistry University of Paderborn PaderbornD-33098 Germany HPE HPC EMEA Research Lab BaselCH-4051 Switzerland Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Advanced Institute for Materials Research Tohoku University 2-1-1 Katahira Aoba Sendai980-8577 Japan Department of Materials Science and Engineering McMaster University 1280 Main Street West HamiltonONL8S 4L8 Canada ePot

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies). © 2023, CC BY.

关键词： Density functional theory

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3D reconstruction of bias effects on porosity, alignment and mesoscale structure in electrospun tubular polycaprolactone

arXiv

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arXiv 2021年

作者： Liu, Yi-Xiao Chaparro, F.J. Gray, Z. Gaumer, J. Cybyk, D.B. Ross, L. Gosser, P. Tian, Z. Jia, Y. Dull, T. Yarin, A.L. Lannutti, J.J. Ohio State University Department of Materials Science and Engineering 116 W 19th Avenue ColumbusOH43210 United States Nanoscience Instruments 10008 S. 51st Street Suite 110 PhoenixAZ85044 United States Tosoh SMD Inc. 3600 Gantz Road Grove CityOH43123 United States Ohio State University Department of Biomedical Engineering 116 W 19th Avenue ColumbusOH43210 United States Columbus Academy 4300 Cherry Bottom Road GahannaOH43230 United States University of Illinois Chicago Department of Mechanical and Industrial Engineering 842 West Taylor Street MC 251 ChicagoIL60607 United States Center for Chronic Brain Injury Program Ohio State University ColumbusOH43210 United States

Porosity variations in tubular scaffolds are critical to reproducible, sophisticated applications of electrospun fibers in biomedicine. Established laser micrometry techniques produced ~14,000 datapoints enabling thickness and porosity plots versus both the azimuthal (Φ) and axial (Z) directions following cylindrical mandrel deposition. These 3D datasets could then be 'unrolled' into 'maps' revealing variations in thickness and porosity versus 0, -5, and -15 kV collector bias. As bias increases, thinner, more 'focused' depositions occur. At 0 kV bias, maximum thickness coincides with maximum porosity;at -5 kV bias, maximum thickness coincides with minimum porosity. Porosity maps show that at 0 kV, a concave-down central region of higher (~93-94%) porosity exists bounded on either side by roughly symmetric, parabolic decreases to ~87-89% within ~15v%. At -5 kV, a different concave-up character occurs, showing a central porosity of ~82-84% bounded by symmetric, parabolic increases in porosity to ~85-86%. At -15 kV, the porosity profile shows either concave-up or linear behavior. Simultaneous decreases in net porosity versus bias (91.1%@0kV > 83.4%@-5kV > 80.2%@-15 kV) are sensible, but significant changes in the distribution were unexpected. Surprisingly, at 0 kV, extensive mesoscale surface roughness is evident. Optical profilometry revealed unique features ~1600×420 μm in size, standing ~210 μm above the surrounding surface. These shrink to only ~440×150 μm in size and ~30 μm higher at -5 kV bias and disappear entirely at -15 kV. Scanning electron microscopy (SEM) resolved these into novel, localized 'domains' containing tightly aligned fibers oriented parallel to the mandrel axis. Observation of 'curly' fibers in the SEMs following -5 and -15 kV indicate buckling instabilities. This agrees with prior observations of residual solvent effects: increased bias causes faster motion toward the mandrel, meaning (1) its solvent content upon arrival is higher, leading to lo

关键词： Porosity

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Ultrasensitive and selective electrochemical detection of hydroquinone using electropolymerized 7-amino cephalosporanic acid modified GCE

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Surface and Coatings Technology 2025年 512卷

作者： H. Sathya Pandiaraja Varatharajan M.A. Ashkar M. Chandhru Mani Govindasamy S. Kutti Rani N. Vasimalai Department of Chemistry B.S. Abdur Rahman Crescent Institute of Science and Technology Vandalur Chennai 600 048 India International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City 243303 Taiwan Department of Physics B.S. Abdur Rahman Crescent Institute of Science and Technology Vandalur Chennai 600 048 India Centre for Applied Research Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences (SIMATS) Chennai 602105 Tamil Nadu India Research Center for Intelligent Medical Devices Ming Chi University of Technology New Taipei City 243303 Taiwan

Industrial wastewater pollution harms ecosystems and hinders sustainable development growth. Particularly, hydroquinone (HQ) has transitioned from a commercial chemical to an environmental hazard because of its extensive use in beauty products, pharmaceuticals, chemicals, and food industries. Therefore, developing electrochemical sensors for the detection of HQ is very important for environmental safety. Herein, the 7-ACA monomer was electropolymerized on the glassy carbon electrode (GCE) surface to examine the electrochemical oxidation of HQ utilizing CV (cyclic voltammetry) and DPV (differential pulse voltammetry) techniques. Scanning electron microscopy (SEM) characterization verified the deposition of the p-7-ACA on the glassy carbon electrode (GCE) surface. The designed p-7-ACA@GCE sensor exhibited better electrocatalytic properties. The acquired DPV observations for the p-7-ACA@GCE demonstrated excellent limit of detection (LOD) 8.86 nmol L −1 and broad linear range (0.33 μM to 955 μM) for the detection of HQ. The developed sensor exhibits excellent repeatability, reproducibility, selectivity and better cyclic stability. In addition, the fabricated p-7-ACA@GCE was used to determine the HQ in a different environmental water sample.

关键词： Cyclic voltammetry

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