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A Computationally Derived Technique for the Precision Placement of Heterogeneous Nanoscale Species on a Single Substrate 17

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A Computationally Derived Technique for the Precision Placem...

17th Annual Conference on Foundations of Nanoscience: Self-Assembled Architectures and Devices, FNANO 2020

作者： Deluca, Marcello Gopinath, Ashwin Arva, Gaurav Department of Mechanical Engineering and Materials Science Duke University United States Department of Mechanical Engineering Massachusetts Institute of Technology United States

Synergy Between Excluded Volume Effect with Co-embedded Microparticles and Chemical Doping in Carbon Nanotube Network-based Composites to Enhance Thermoelectric Power Factor

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arXiv 2023年

作者： Akinboye, Oluwasegun Isaac Zhang, Yu Kondapalli, Vamsi Krishna Reddy Olivan, Lars Alexander Raut, Nilesh Jackson, Mark Oluwaseun, Adekoya White, Ryan Shanov, Vesselin Bahk, Je-Hyeong Department of Mechanical and Materials Engineering University of Cincinnati CincinnatiOH45221 United States Department of Electrical Engineering and Computer Science University of Cincinnati CincinnatiOH45221 United States Department of Chemical and Environmental Engineering University of Cincinnati OH45221 United States Department of Chemistry University of Cincinnati OH45221 United States

There is a growing momentum in recent thermoelectric materials research for flexible materials which enhance power output and efficiency at human wearable temperatures. In our previous work, we established the method to improve thermoelectric properties with co-embedding microparticles in carbon nanotube (CNT) network-based composites. In this work, we investigate the synergy of excluded volume effect by silica microparticles with CNT doping toward the enhancement of thermoelectric power factor. We find that the power factor can be enhanced to 28.46 μW/mK2 when the CNT is doped with 0.5 μg/ml of 1,5,7-triazabicyclo [4.4.0] dec-5-ene (TBD) before co-embedding silica microparticles within the carbon nanotube-based composite. We also fabricated and demonstrated flexible wearable thermoelectric devices made of the developed composites that exhibits a power output of 0.025 μW/cm2 at a temperature differential of only 4 K. © 2023, CC BY-NC-SA.

关键词： Thermoelectric equipment

Low-voltage polarization switching in ferroelectric FinFET-based memory devices, using electric field nonlinearities

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Journal of Computational Electronics 2025年第3期24卷

作者： Natani, Shreyam Bandaru, P.R. Department of Mechanical Engineering Program in Materials Science & Engineering University of California San Diego La JollaCA92093 United States

Characteristics inherent to nonplanar geometries, with an aim to reduce program/erase voltages in ferroelectric field-effect transistor (FE-FET)-based memory devices, are proposed. The basis is the enhancement of the electric field in the FE films integrated with Fin-based FE-FETs (FE-FinFET), compared to FE films in planar FE-FETs. A new design (DE/FE-FinFET), based on combining FE and dielectric (DE) materials in the gate stack of FinFETs, is also proposed. Modeling and technology computer-aided design simulations indicate larger memory window at lower voltages in Fin-based FE-FETs. It is found that with nonplanar geometries a memory window can be observed at voltages 11% lower with FE-FinFETs and 33% lower with DE/FE-FinFETs compared to planar configurations. © The Author(s), under exclusive licence to Springer science+Business Media, LLC, part of Springer Nature 2025.

关键词： Ferroelectric films

Three-dimensional cobalt-nitrogen-co doped carbon shells encapsulated NiFe-LDH as an advanced sensing platform for real-time electrochemical analysis of rutin

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Journal of Environmental Chemical engineering 2024年第2期12卷

作者： Elayappan, Vijayakumar Thirumalraj, Balamurugan Alagumalai, Krishnapandi Chen, Shen-Ming Palanivel, Umadevi Murugadoss, Vignesh Noh, Hyun Sung Kim, Younghoon Sun, Min Kyu Lee, Haigun Department of Materials Science and Engineering Korea University Seoul02841 Korea Republic of Department of Mechanical and Nuclear Engineering Khalifa University of Science and Technology Abu Dhabi127788 United Arab Emirates Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei106 Taiwan Department of Physics Sogang University Seoul04107 Korea Republic of Membrane and Separation Technology Division CSIR-Central Glass and Ceramic Research Institute 196 Raja S.C. Mullick Road Kolkata700 032 India School of Chemical Engineering Yeungnam University Gyeongsan38541 Korea Republic of

In this work, we designed a metal-organic framework (MOF) derived cobalt nanoparticles encapsulated nitrogen-rich carbon with nickel iron-layered double hydroxide (Co-NC@NiFe-LDH) for real time electrochemical analysis of the antioxidant flavonoid-rutin (RUT). The prepared composite was examined by various analytical techniques, cyclic voltammetry, and differential pulse voltammetry. A glassy carbon electrode (GCE) modified with Co-NC@NiFe-LDH (Co-NC@NiFe-LDH/GCE) exhibited superior response for RUT along with excellent reproducibility, sensitivity, and selectivity which is attributed to the synergistic effects between the Co-NC and NiFe-LDH, and enable excellent electron transfer across the electrode-electrolyte interface. The Co-NC@NiFe-LDH/GCE responds linearly to RUT concentrations of 0.01 − 20.10 µM and 20.10 − 267.31 µM, with a limit of detection (LOD) and higher sensitivity of 5 nM and 11.898 µA µM–1 cm−2, respectively. These exceptional features of Co-NC@NiFe-LDH arise from its significant active sites, substantial surface area, and excellent electrolyte accessibility. The Co-NC@NiFe-LDH/GCE offers improved stability, with the initial oxidation peak current decreasing by ≤ 5% over 25 days of air exposure. The sensor demonstrated substantial recovery levels of 96.99 − 98.70%, 96.15 − 99.76%, and 97.86 − 99.74% for real-time analyses of serum, urine, and medicinal samples. This study paves the way for advanced sensing platforms in biomedicine and clinical applications, capitalizing on nanohybrid design. © 2024 Elsevier Ltd

关键词： Metal nanoparticles

Towards Autonomous Experimentation: Bayesian Optimization over Problem Formulation Space for Accelerated Alloy Development

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arXiv 2025年

作者： Khatamsaz, Danial Wagner, Joseph Vela, Brent Arróyave, Raymundo Allaire, Douglas L. Department of Materials Science and Engineering Texas A&M University College StationTX77843 United States J. Mike Walker’66 Department of Mechanical Engineering Texas A&M University College StationTX77843 United States Wm Michael Barnes’64 Department of Industrial and Systems Engineering Texas A&M University College StationTX77843 United States

Accelerated discovery in materials science demands autonomous systems capable of dynamically formulating and solving design problems. In this work, we introduce a novel framework that leverages Bayesian optimization over a problem formulation space to identify optimal design formulations in line with decision-maker preferences. By mapping various design scenarios to a multi-attribute utility function, our approach enables the system to balance conflicting objectives—such as ductility, yield strength, density, and solidification range—without requiring an exact problem definition at the outset. We demonstrate the efficacy of our method through an in silico case study on a Mo-Nb-Ti-V-W alloy system targeted for gas turbine engine blade applications. The framework converges on a"sweet spot" that satisfies critical performance thresholds, illustrating that integrating problem formulation discovery into the autonomous design loop can significantly streamline the experimental process. Future work will incorporate human feedback to further enhance the adaptability of the system in real-world experimental settings. © 2025, CC BY.

关键词： Titanium alloys

Supercritical-CO₂ mediated preparation of porous carbon from Araucaria heterophylla biomass: A proficient nanomolar detection platform for phenolic water pollutant

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Chemosphere 2024年 364卷 143050页

作者： Manickaraj, Shobana Sebastin Mary Pandiyarajan, Sabarison Liao, Ai-Ho Ramanathan, Subramanian Baskaran, Gopinath Selvaraj, Manickam A. Assiri, Mohammed Chuang, Ho-Chiao Department of Chemical Engineering and Biotechnology National Taipei University of Technology Department of Mechanical Engineering National Taipei University of Technology Graduate Institute of Biomedical Engineering National Taiwan University of Science and Technology Department of Biomedical Engineering National Defense Medical Center Department of Chemical Technology Faculty of Science Chulalongkorn University Global Calcium Pvt. Ltd. Department of Chemistry Faculty of Science King Khalid University Research Centre for Advanced Materials Science (RCAMS) King Khalid University

4-aminophenol (AP), an aromatic phenolic compound, is commonly found in commercial products that eventually enter and pollute environmental water sources. The precise detection and quantification of AP in environmental samples are critical for comprehensively assessing contamination levels, safeguarding public health, and formulating effective remediation strategies. In the shed of light, this work proposes an electrochemical sensing platform for detecting and quantifying AP using Araucaria heterophylla biomass-derived activated carbon (AH-AC) prepared via the SC-CO₂ pathway. To evaluate the significance of SC–CO₂–mediated chemical activation (SC-AHAC), a comparative study with conventional activation methods (C-AHAC) was also conducted. The physical characterizations such as structural, morphological, optical, and elemental analysis demonstrate the greater I_D/I_G value and enhanced surface functionalities of SC-AHAC than C-AHAC. The obtained lower empirical factor (R) value of 1.89 for SC-AHAC suggests increased disorder and a higher presence of single-layer amorphous carbon compared to C-AHAC (2.03). In the electrochemical analysis, the active surface area of the SC-AHAC modified electrode (0.069 cm²) is higher than that of the C-AHAC modified electrode (0.061 cm²), demonstrating the significance of SC-CO₂ activation. Further, the quantitative analysis on SC-AHAC@SPCE resulted in a sensitivity of 3.225 μA μM⁻¹ cm⁻² with the detection limit and quantification limit of 2.13 and 7.11 nM L⁻¹, respectively, in the linear range of 0.01–582.5 μM L⁻¹ at the oxidation potential of 0.13V. This suggests that the prepared SC-AHAC could be a promising electrocatalyst for AP detection in the environmental and healthcare sectors. © 2024 Elsevier Ltd

关键词： 4-Aminophenol Araucaria heterophylla Bio-mass carbon Electrochemical detection Supercritical-CO2

Physics-Informed Gaussian Process Classification for Constraint-Aware Alloy Design

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arXiv 2025年

作者： Hardcastle, Christofer O’Mullan, Ryan Arróyave, Raymundo Vela, Brent Department of Materials Science and Engineering Texas A&M University College StationTX77843 United States J. Mike Walker’66 Department of Mechanical Engineering Texas A&M University College StationTX77843 United States Wm Michael Barnes’64 Department of Industrial and Systems Engineering Texas A&M University College StationTX77843 United States

Alloy design can be framed as a constraint-satisfaction problem. Building on previous methodologies, we propose equipping Gaussian Process Classifiers (GPCs) with physics-informed prior mean functions to model the boundaries of feasible design spaces. Through three case studies, we highlight the utility of informative priors for handling constraints on continuous and categorical properties. (1) Phase Stability: By incorporating CALPHAD predictions as priors for solid-solution phase stability, we enhance model validation using a publicly available XRD dataset. (2) Phase Stability Prediction Refinement: We demonstrate an in silico active learning approach to efficiently correct phase diagrams. (3) Continuous Property Thresholds: By embedding priors into continuous property models, we accelerate the discovery of alloys meeting specific property thresholds via active learning. In each case, integrating physics-based insights into the classification framework substantially improved model performance, demonstrating an efficient strategy for constraint-aware alloy design. Copyright © 2025, The Authors. All rights reserved.

关键词： Constraint satisfaction problems

Statistical Field Theory of Polarizable Polymer Chains with Nonlocal Dipolar Interactions

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arXiv 2024年

作者： Khandagale, Pratik Garcia-Cervera, Carlos deBotton, Gal Breitzman, Timothy Majidi, Carmel Dayal, Kaushik Department of Mechanical Engineering Carnegie Mellon University United States Mathematics Department University of California Santa Barbara United States BCAM Basque Center for Applied Mathematics Basque Country BilbaoE48009 Spain Department of Mechanical Engineering Ben Gurion University Israel Department of Biomedical Engineering Ben Gurion University Israel Air Force Research Laboratory United States Department of Civil and Environmental Engineering Carnegie Mellon University United States Department of Materials Science and Engineering Carnegie Mellon University United States Center for Nonlinear Analysis Department of Mathematical Sciences Carnegie Mellon University United States

The electromechanical response of polymeric soft matter to applied electric fields is of fundamental scientific interest as well as relevant to technologies for sensing and actuation. Several existing theoretical and numerical approaches for polarizable polymers subject to a combined applied electric field and stretch are based on discrete monomer models. In these models, accounting for the interactions between the induced dipoles on monomers is challenging due to the nonlocality of these interactions. On the other hand, the framework of statistical field theory provides a continuous description of polymer chains that potentially enables a tractable way to account for these interactions. However, prior formulations using this framework have been restricted to the case of weak anisotropy of the monomer polarizability. This paper formulates a general approach based in the framework of statistical field theory to account for the nonlocal nature of the dipolar interactions without any restrictions on the anisotropy or nonlinearity of the polarizability of the monomer. The approach is based on 3 key elements: (1) the statistical field theory framework, in which the discrete monomers are regularized to a continuous dipole distribution;(2) a replacement of the nonlocal dipole-dipole interactions by the local electrostatics PDE with the continuous dipole distribution as the forcing;(3) the use of a completely general relation between the polarization and the local electric field. Rather than treat the dipole-dipole interactions directly, the continuous description in the field theory enables the computationally-tractable nonlocal-to-local transformation. Further, it enables the use of a realistic statistical-mechanical ensemble wherein the average far-field applied electric field is prescribed, rather than prescribing the applied field at every point in the polymer domain. The model is applied, using the finite element method (FEM), to study the electromechanical response o

关键词： Monomers

The Shear Contribution to the Equation of State: A Universal Law for the Elastic Moduli of Solids

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SSRN

SSRN 2023年

作者： Burns, Stephen J. Burns, Sean P. Materials Science Program Department of Mechanical Engineering University of Rochester RochesterNY14627-0132 United States Mesoscale and Microscale Meteorology Division National Center for Atmospheric Research 3090 Center Green Drive BoulderCO80301 United States

Cauchy’s stress tensor, in the most generalized form, is known to be in two parts: a pressure plus octahedral shear stresses. Shear stress thermodynamics in pressurized and sheared systems are used to describe the physical shear properties of materials. Pressure alone does not fully describe solids although pressure is the basis for most equations of state. The thermal expansion coefficients are the major differences between normal and shear thermal strains. Shear-strain thermal expansion coefficients are central to predicting a material’s shear properties. Shear thermodynamics through the entropy-stress components predicts shear moduli proportional to a power-law in the specific volume. The concept is applied to all elastic moduli in solids and structures. Extensive empirical evidence supports elastic moduli that depend only on specific volume. The evidence is very extensive and leads to a new, generalized, universal, elastic moduli concept;it only applies to materials that support shear stresses i.e., solids. A shear equation of state is explored in detail with use of empirical data. © 2023, The Authors. All rights reserved.

关键词： Elasticity