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arXiv 2022年

作者： Oses, Corey Esters, Marco Hicks, David Divilov, Simon Eckert, Hagen Friedrich, Rico Mehl, Michael J. Smolyanyuk, Andriy Campilongo, Xiomara van de Walle, Axel Schroers, Jan Kusne, A. Gilad Takeuchi, Ichiro Zurek, Eva Nardelli, Marco Buongiorno Fornari, Marco Lederer, Yoav Levy, Ohad Toher, Cormac Curtarolo, Stefano Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Autonomous Materials Design Duke University DurhamNC27708 United States LIFT American Lightweight Materials Manufacturing Innovation Institute DetroitMI48216 United States Institute of Ion Beam Physics and Materials Research Helmholtz-Zentrum Dresden-Rossendorf Dresden01328 Germany Theoretical Chemistry Technische Universität Dresden Dresden01062 Germany Institute of Solid State Physics Technische Universität Wien WienA-1040 Austria School of Engineering Brown University ProvidenceRI02912 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06511 United States Materials Measurement Science Division National Institute of Standards and Technology GaithersburgMD20899 United States Department of Materials Science and Engineering University of Maryland College ParkMD20742 United States Department of Chemistry State University of New York at Buffalo BuffaloNY14260 United States Department of Physics Department of Chemistry University of North Texas DentonTX76203 United States Santa Fe Institute Santa FeNM87501 United States Department of Physics Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Department of Physics NRCN P.O. Box 9001 Beer-Sheva84190 Israel Department of Materials Science and Engineering Department of Chemistry and Biochemistry University of Texas at Dallas RichardsonTX75080 United States

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets — facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems. © 2022, CC BY.

关键词： Quality assurance

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Nanostructured Multicomponent Bioinks with Nanodiamond and Magnesium-Doped Nanohydroxyapatite for Enhanced Bone Tissue engineering

SSRN

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SSRN 2025年

作者： Nicolae, Carmen-Valentina Jahani Kadousaraei, Masoumeh Yamada, Shuntaro Aydin, Mehmet Serhat Al-Sharabi, Niyaz Campodoni, Elisabetta Sandri, Monica Steinmüller-Nethl, Doris Syverud, Kristin Rashad, Ahmad Stancu, Izabela Cristina Mustafa, Kamal Advanced Polymer Materials Group University Politehnica of Bucharest 1-7 Gh. Polizu Street Bucharest011061 Romania Center of Translational Oral Research Department of Clinical Dentistry Faculty of Medicine University of Bergen Bergen Norway CNR-ISTEC Institute of Science and Technology for Ceramics National Research Council of Italy Faenza Italy DiaCoating GmbH Wattens Austria RISE PFI AS Trondheim Norway Bioengineering Graduate Program Aerospace and Mechanical Engineering University of Notre Dame Notre DameIN46556 United States

The development of bioinks for bone tissue engineering (BTE) requires a precise balance of printability, stability and bioactivity to ensure cell viability while supporting cell attachment, proliferation and osteogenic differentiation. Although numerous bioink formulations for BTE demonstrate good printability and bioactivity, they often lack the stability or osteogenic potential required to support long-term bone regeneration. To address these limitations, we developed multicomponent formulations for extrusion-based bioprinting by combining TEMPO-oxidized cellulose nanofibrils (TO-CNFs) with gelatin methacryloyl (GelMA) and sodium alginate (SA). The formulation was further loaded with nanodiamond particles (NDs), magnesium-doped nanohydroxyapatite (MgHA) or a combination of both to impart synergistic effects. This study investigates the individual and combined effects of NDs and MgHA on the printability, structural integrity, biocompatibility, and osteogenic performance of the bioink, hypothesizing that a dual nanoparticle system could provide superior multifunctionality. Rheological and printability tests confirmed that the incorporation of NDs improved the structural integrity and printing fidelity of the printed structures, with all formulations showing comparable mechanical properties. Seeded human gingival fibroblasts showed enhanced viability and spreading, and favorable metabolic activity and proliferation on ND-containing hydrogels. While the viability and elongation of bioprinted osteoblast-like cells in all four bioinks were comparable, MgHA-containing bioinks promoted osteogenic differentiation of osteoblasts, shown by increased Runx2 expression, ALP activity, and biomineralization. These findings suggest that the combined incorporation of NDs and MgHA within the TO-CNFs-GelMA-SA matrix provides a promising platform with robust printability and enhanced bioactivity, addressing the current trade-offs in the design of bioinks for comprehensive BTE. © 2025,

关键词： Bone

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Multifunctional metaoptics based on bilayer metasurfaces

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Light(science & Applications) 2019年第1期8卷 466-474页

作者： You Zhou Ivan I.Kravchenko Hao Wang Hanyu Zheng Gong Gu Jason Valentine Interdisciplinary Materials Science Program Vanderbilt UniversityNashvilleTN 37212USA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Min H.Kao Department of Electrical Engineering and Computer Science University of TennesseeKnoxvilleTN 37996USA Department of Electric Engineering and Computer Science Vanderbilt UniversityNashvilleTN 37212USA Department of Mechanical Engineering Vanderbilt UniversityNashvilleTN 37212USA

Optical metasurfaces have become versatile platforms for manipulating the phase,amplitude,and polarization of light.A platform for achieving independent control over each of these properties,however,remains elusive due to the limited engineering space available when using a single-layer *** instance,multiwavelength metasurfaces suffer from performance limitations due to space filling constraints,while control over phase and amplitude can be achieved,but only for a single ***,we explore bilayer dielectric metasurfaces to expand the design space for *** ability to independently control the geometry and function of each layer enables the development of multifunctional metaoptics in which two or more optical properties are independently *** a proof of concept,we demonstrate multiwavelength holograms,multiwavelength waveplates,and polarization-insensitive 3D holograms based on phase and amplitude *** proposed architecture opens a new avenue for designing complex flat optics with a wide variety of functionalities.

关键词： surface. optics independently

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Assessment of scoring functions for computational models of protein-protein interfaces

arXiv

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arXiv 2024年

作者： Sumner, Jacob Meng, Grace Brandt, Naomi Grigas, Alex T. Córdoba, Andrés Shattuck, Mark D. O’Hern, Corey S. Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Physics Yale University New HavenCT06520 United States Department of Chemistry Duke University DurhamNC27708 United States Department of Physics Duke University DurhamNC27708 United States Benjamin Levich Institute Physics Department City College of New York New YorkNY10031 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

A goal of computational studies of protein-protein interfaces (PPIs) is to predict the binding site between two monomers that form a heterodimer. The simplest version of this problem is to rigidly re-dock the bound forms of the monomers, which involves generating computational models of the heterodimer and then scoring them to determine the most native-like models. Scoring functions have been assessed previously using rank- and classification-based metrics, however, these methods are sensitive to the number and quality of models in the scoring function training set. We assess the accuracy of seven PPI scoring functions by comparing their scores to a measure of structural similarity to the x-ray crystal structure (i.e. the DockQ score) for a non-redundant set of heterodimers from the Protein Data Bank. For each heterodimer, we generate re-docked models uniformly sampled over DockQ and calculate the Spearman correlation between the PPI scores and DockQ. For some targets, the scores and DockQ are highly correlated;however, for many targets, there are weak correlations. Several physical features can explain the difference between difficult- and easy-to-score targets. For example, strong correlations exist between the score and DockQ for targets with highly intertwined monomers and many interface contacts. We also develop a new score based on only three physical features that matches or exceeds the performance of current PPI scoring functions. These results emphasize that PPI prediction can be improved by focusing on correlations between the PPI score and DockQ and incorporating more discriminating physical features into PPI scoring functions. © 2024, CC BY.

关键词： Monomers

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Omni-Temporal Theory and Simulation of Hydrodynamic Dispersion using Fourier Transformation

arXiv

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arXiv 2025年

作者： Hamid, Md Abdul Smith, Kyle C. Department of Mechanical Science and Engineering Grainger College of Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Materials Science and Engineering Grainger College of Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States Computational Science and Engineering Program Grainger College of Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States Beckman Institute for Advanced Science and Technology Grainger College of Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States

Hydrodynamic dispersion determines the extent of solute mixing and apparent diffusive flux in various chemical, geological, and biological systems that possess flow with strong velocity gradients. Though established dispersion theory captures the transient interplay between diffusion, flow, and reaction rates, a long-time approximation is commonly adopted where the characteristic time scale of flow substantially exceeds that of pore-scale diffusion. Here, we introduce a frequency-based theory to model omni-temporal dispersion through porous media that simultaneously captures fast and slow components of dispersion. To create this theory, we formally volume-average the Fourier-transformed pore-scale advection-diffusion equation for solute and obtain up-scaled transport coefficients for a periodic unit cell: a dispersion tensor, an advection suppression vector, and reaction-rate coefficients. These coefficients serve dually as transfer functions that correlate certain output with input quantities in the frequency domain, enabling the prediction of up-scaled temporal dynamics using inverse Fourier transformation. Their utility is demonstrated by deriving analytical expressions for the dispersion coefficient for cases of Poiseuille flow between parallel plates and through circular tubes. This omni-temporal theory produces breakthrough curves for a fast solute pulse between inactive parallel plates that agree with the solute propagation rates predicted by direct numerical simulation (DNS), in contrast with conventional asymptotic theory that overpredicts such by orders of magnitude. Deviations in solute peak magnitude from DNS are shown to arise from solute back-diffusion into the inlet plane as well as entry-region effects that are evidenced by a non-periodic variation of the closure variable *** Codes 76 © 2025, CC BY-NC-ND.

关键词： Inverse transforms

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A self-standing,UV-cured semi-interpenetrating polymer network reinforced composite gel electrolytes for dendrite-suppressing lithium ion batteries

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Journal of Materiomics 2019年第2期5卷 185-194页

作者： Ruiping Liu Zirui Wu Peng He Haoyu Fan Zeya Huang Lei Zhang Xinshuang Chang Hang Liu Chang-an Wang Yutao Li Department of Materials Science and Engineering China University of Mining&Technology(Beijing)Beijing 100083China School of Materials Science and Engineering State Key Laboratory of New Ceramics and Fine ProcessingTsinghua UniversityBeijing 100084China Department of Mechanical Engineering University of Alaska FairbanksFairbanksAK 99775United States Materials Science and Engineering Program and Texas Materials Institute The University of Texas at AustinTexas78712United States

A self-standing,flexible and lithium dendrite growth-suppressing composite gel polymer electrolyte membrane was designed for the use of room-temperature lithium ion *** multi-functional composite semi-interpenetrating polymer network(referred to as“Cs-IPN”)electrolyte membrane was fabricated by combining a UV-cured ethoxylated trimethylolpropane triacrylate(ETPTA)macromer with alumina nanoparticles in the presence of liquid electrolyte and thermoplastic linear poly(ethylene oxide)(PEO).The polymer electrolyte membrane exhibits a semi-interpenetrating polymer network structure and a higher room temperature ionic conductivity,which impart the electrolyte with a significant cycling(120 mAh g^(-1)after 200 cycles)and a remarkable rate(137 mAh g^(-1)at 0.1℃,130 mAh g^(-1)at 0.5℃,119 mAh g^(-1)at 1℃ and 100 mAh g^(-1)at 2℃)performance in Li/LiFePO4 *** importantly,the polymer electrolyte possesses superior ability to inhibit the growth of lithium dendrites,which makes it promising for next generation lithium ion batteries.

关键词： Gel polymer electrolytes Semi-interpenetrating polymer network UV-Cured reaction Ionic conductivity Lithium ion batteries

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Dependence of adhesive friction on surface roughness and elastic modulus

arXiv

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arXiv 2021年

作者： Maksuta, Daniel Dalvi, Siddhesh Gujrati, Abhijeet Pastewka, Lars Jacobs, Tevis D.B. Dhinojwala, Ali Department of Biology Integrated Bioscience Program The University of Akron AkronOH44325 United States School of Polymer Science and Polymer Engineering The University of Akron AkronOH44325 United States Department of Mechanical Engineering and Materials Science University of Pittsburgh PittsburghPA15261 United States Department of Microsystems Engineering University of Freiburg Freiburg79110 Germany

When adhesive elastomeric materials slide over hard rough surfaces at low velocities, there are two primary dissipative mechanisms that control how friction changes with sliding velocity: viscoelastic dissipation and adhesive dissipation. To distinguish the contribution of these dissipative mechanisms we have measured frictional shear stresses for crosslinked polydimethylsiloxane (PDMS) on three different rough surfaces of similar surface chemistry across nearly six decades of sliding velocity. The results show that the observed friction is dominated by adhesive dissipation, rather than viscoelastic dissipation. Prior models for elastomer friction assume that roughness only influences adhesive dissipation via the amount of contact area;by contrast, we find that the roughness-induced oscillations occurring across all length scales from macroscopic to atomic influence the molecular processes governing the adhesive dissipation. While it was previously known that roughness-induced oscillations affected the viscoelastic dissipation;this is the first demonstration that these oscillations also control the behavior of the adhesive component of friction. Finally, while theory predicts that rough friction should be independent of elastic modulus, we show that a strong dependence on modulus, with the frictional shear stress scaling as E’1/2. When analyzed in this way, data from four different moduli and three different roughnesses collapse onto a universal curve to describe the velocity-dependent friction of soft materials. Taken together, this investigation sheds new light on the adhesive component of friction, and how it depends on the roughness and stiffness of the materials. © 2021, CC BY-NC-SA.

关键词： Surface roughness

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Multimodal in vitro characterization techniques for assessing the adhesion of transdermal patches: A proof-of-concept study

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European Journal of Pharmaceutics and Biopharmaceutics 2025年

作者： Sumedha Kapre Sushesh Srivatsa Palakurthi Mrudul Velhal Abhishek Kumar Maharshi Thalla Susan Immanuel Hong Liang Srinath Palakurthi Department of Pharmaceutical Sciences Irma Lerma Rangel College of Pharmacy Texas A&M University Kingsville TX USA Department of Materials Science and Engineering Texas A&M University College Station TX USA J. Mike Walker ’66 Department of Mechanical Engineering Texas A&M University College Station TX USA

Adhesion is a critical factor in determining the quality, efficacy, and safety of transdermal patches. The adhesive properties directly influence drug permeation and flux, especially for matrix system patches. For potent therapeutics, the strength of adhesion and any minor tampering during wear can significantly impact the patch’s in vivo performance. Adhesive properties can vary over time due to changes in polymer interactions, with storage-induced three-dimensional alterations potentially affecting both adhesive strength and drug characteristics. Despite these complexities, no standardized method currently exists for measuring adhesive strength in transdermal patches. Therefore, reliable and consistent testing methods are essential to ensure patch quality and therapeutic efficacy. This study presents a multimodal approach to assess the adhesion of transdermal patches, incorporating traditional probe-tack and in vitro permeation tests, along with innovative techniques such as interferometry for surface topography analysis and infrared thermography to evaluate structural and adhesive deficiencies. The feasibility of these methods was validated by tampering fresh and expired patches across multiple rounds (2R, 5R, 10R). Validation was confirmed by measuring patch thickness before and after tampering with digital calipers, quantifying removed drug, and analyzing patch roughness and topography via interferometry. Adhesive performance was further assessed using the probe-tack test, while nicotine permeation profiles (both intact and tampered) were evaluated using vertical Franz diffusion cells. Statistical analysis, including one-way ANOVA and Tukey’s post-hoc test, identified significant differences between the datasets. The study utilized two different brands of 14 mg nicotine patches as models. Results indicated that the reference patches exhibited superior adhesive performance and uniform distribution compared to the test patches. The data demonstrates the potential

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Understanding the Durability of Nanocatalysts in Energy Conversion by Advanced Electron Microscopy

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Microscopy and Microanalysis 2024年第SUPPLEMENT_1期30卷

作者： Ferreira, Paulo INL – International Iberian Nanotechnology Laboratory Braga Portugal Materials Science and Engineering Program The University of Texas at Austin Austin Texas United States Mechanical Engineering Department and IDMEC Instituto Superior Técnico University of Lisbon Lisboa Portugal

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Characterizing the mechanical response of metallic glasses to uniaxial tension using a spring network model

arXiv

引用

arXiv 2023年

作者： Nawano, Aya Schroers, Jan Shattuck, Mark D. O’Hern, Corey S. Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Benjamin Levich Institute and Physics Department The City College of New York New YorkNY10031 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States

Metallic glasses are frequently used as structural materials. Therefore, it is important to develop methods to predict their mechanical response as a function of the microstructure prior to loading. We develop a novel coarse-grained spring network model, which describes the mechanical response of metallic glasses using an equivalent series network of springs, which can break and re-form to mimic atomic rearrangements during deformation. To validate the spring network model, we perform numerical simulations of quasistatic, uniaxial tensile deformation of Lennard-Jones and embedded atom method (EAM) potentials for Cu50Zr50 metallic glasses in the absence of large-scale shear band formation. We consider samples prepared using a wide range of cooling rates and with different amounts of crystalline order. We show that both the Lennard-Jones and EAM models possess qualitatively similar stress σ versus strain γ curves. By specifying five parameters in the spring network model (ultimate strength, strain at ultimate strength, slopes of σ(γ) at γ = 0 and at large strain, and strain at fracture where σ = 0), we can accurately describe the form of the stress-strain curves during uniaxial tension for the computational studies of Cu50Zr50, as well as recent experimental studies of several Zr-based metallic glasses. For the computational studies of Cu50Zr50, we find that the yield strain distribution is shifted to larger strains for slowly cooled glasses compared to rapidly cooled glasses. In addition, the average number of new springs and their rate of formation decreases with decreasing cooling rate. These effects offset each other at large strains, causing the stress-strain curve to become independent of the sample preparation protocol in this regime. In future studies, we will extract the parameters that define the spring network model directly from atomic rearrangements that occur during uniaxial deformation. © 2023, CC BY-NC-ND.

关键词： Metallic glass

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