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Novel Dopamine-Derived Carbon Modified Fe-Based Metal-Organic Framework Enhanced Aptasensor Rendering Ultrasensitive Electrochemical Detection of Oxytetracycline

SSRN

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SSRN 2024年

作者： Song, Jialing Fan, Xiaoxuan Ee, Liang Ying Lin, Xuanhao Li, Sam Fong Yau Huang, Manhong Singapore Donghua University China Shanghai University College of Science Department of Chemistry International Joint Laboratory Catalyst Chemistry Shanghai200444 China College of Environmental Science and Engineering State Environmental Protection Engineering Center for Pollution Treatment and Control in Textile Industry Donghua University Shanghai201620 China National University of Singapore Department of Chemistry 3 Science Drive 3 Singapore117543 Singapore Advanced Membranes and Porous Materials Center Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Chemical Engineering Program Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia National University of Singapore Environmental Research Institute T Lab Building 5A Engineering Drive 1 Singapore117411 Singapore

In the present work, an aptasensor with dual binding sites based on Au NPs modified with self-polymerized polydopamine (PDA) and Fe-MOF is successfully constructed. In terms of standard electron transfer, the cyclic voltammetry (CV) analysis showcases a rate constant (ks) of 96.0 s-1, signifying an exceptional electron transfer rate of oxytetracycline at the sensor interface of Apt/Au@PDA@NH2-MIL-101(Fe)/GCE. Further deepening the investigation into electrochemical kinetics using chronoamperometry (CA), we investigated the electrocatalytic parameters (Kcat) of Au@PDA@NH2-MIL-101(Fe) in relation to oxytetracycline. The results divulged an impressive average Kcat value of 3.06×105 M-1 S-1. This evidence robustly suggests the superior electrocatalytic activity of Au@PDA@NH2-MIL-101(Fe) when it comes to oxytetracycline oxidation. A custom-designed portable rapid detection platform was developed, achieving detection limits of 6.88 nM under static water flow conditions and 5.56 nM under dynamic conditions. Remarkably, the self-polymerization of PDA on Au NPs not only refines their size but also boosts their interaction with biomolecules, thereby promising excellent biocompatibility. Moreover, the abundance of -COOH groups and unsaturated Fe3+ sites on the NH2-MIL-101(Fe) surface furnishes a considerable number of grafting sites for the aptamer. More importantly, the redox interplay between Au@PDA and NH2-MIL-101(Fe) accelerates electron movement, thus amplifying the electrochemical signal and the detection sensitivity for oxytetracycline. © 2024, The Authors. All rights reserved.

关键词： Rate constants

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On the relevance of lift force modelling in turbulent wall flows with small inertial particles

arXiv

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arXiv 2024年

作者： Gao, Wei Shi, Pengyu Parsani, Matteo Costa, Pedro Mechanical Engineering Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Applied Mathematics and Computational Science Computer Electrical and Mathematical Science and Engineering Division Extreme Computing Research Center King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Université de Toulouse CNRS Toulouse France Helmholtz-Zentrum Dresden – Rossendorf Institute of Fluid Dynamics Dresden01328 Germany Process & Energy Department TU Delft Leeghwaterstraat 39 Delft2628 CB Netherlands

In particle-laden turbulent wall flows, lift forces can influence the near-wall turbulence. This has been recently observed in particle-resolved simulations, which, however, are too expensive to be used in upscaled models. Instead, point-particle simulations have been the method of choice to simulate the dynamics of these flows during the last decades. While this approach is simpler, cheaper, and physically sound for small inertial particles in turbulence, some issues remain. In the present work, we address challenges associated with lift force modelling in turbulent wall flows and the impact of lift forces in the near-wall flow. We performed direct numerical simulations (DNS) of small inertial point particles in turbulent channel flow for fixed Stokes number and mass loading while varying the particle size. Our results show that the particle dynamics in the buffer region, causing the apparent particle-to-fluid slip velocity to vanish, raises major challenges for accurately modelling lift forces. While our results confirm that lift forces have little influence on particle dynamics for sufficiently small particle sizes, for inner-scaled diameters of order one and beyond, lift forces become quite important near the wall. The different particle dynamics under lift forces results in the modulation of streamwise momentum transport in the near-wall region. We analyze this lift-induced turbulence modulation for different lift force models, and the results indicate that realistic models are critical for particle-modelled simulations to correctly predict turbulence modulation by particles in the near-wall region. © 2024, CC BY.

关键词： Wall flow

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Comparative study of electronic structure in ferromagnetic Heusler alloys Ni2MnX (X = Al, Ga, In) using the quasi-particle self-consistent GW method

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Journal of the Magnetics Society of Japan 2024年第6期48卷 94-107页

作者： Luštinec, J. Obata, M. Majumder, R. Hyodo, K. Kotani, T. Kalvoda, L. Oda, T. Division of Mathematical and Physical Sciences Graduate School of Natural Science and Technology Kanazawa Uni. Kakuma machi Kanazawa920-1192 Japan Department of Solid State Engineering Faculty of Nuclear Science and Engineering Czech Technical Uni. in Prague Břehová 7 Prague 1115 19 Czech Republic Advanced Mechanical and Electronic System Research Center Department of Engineering Tottori Uni. Tottori680-8552 Japan

A comparative study of cubic Heusler alloys Ni2MnX (X = Al, Ga, In) was performed to explain the differences in material properties using a first-principles electronic structure calculation of quasi-particle self-consistent GW (QSGW) method. The obtained electronic structures indicate a similar density of states (DOS) of Ni 3d eg orbitals on the Fermi level for all the studied materials, implying a promotion to a band Jahn-Teller (BJT) distortion. The generalized susceptibility analysis suggests some instability of the cubic high symmetry phase and indicates, that the Ga containing material is the one which is the most pronounced to 10M modulation due to this instability. Taking the advantage of accurate first-principles electronic structure calculations performed by QSGW, the U parameters of Hubbard correction on Mn and Ni atoms were determined using the density functional theory (DFT) approach with generalized gradient approximation (GGA), so that the local and total QSGW magnetic moments are reproduced. © 2024 The Magnetics Society of Japan.

关键词： Magnetic susceptibility

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Molecular dynamics simulations of wettabilities on shale in three- and four-phase systems

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Journal of Molecular Liquids 2024年 408卷

作者： Yang, Yafan Narayanan Nair, Arun Kumar Li, Jingfa Sang, Shuxun Sun, Shuyu Lau, Denvid State Key Laboratory for Geomechanics and Deep Underground Engineering China University of Mining and Technology Jiangsu Xuzhou221116 China Department of Architecture and Civil Engineering City University of Hong Kong 999077 Hong Kong Computational Transport Phenomena Laboratory Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia School of Mechanical Engineering and Hydrogen Energy Research Center Beijing Institute of Petrochemical Technology Beijing102617 China School of Resource and Earth Science China University of Mining and Technology Xuzhou221116 China

The interfacial properties between three-phase fluid and shale are crucial in carbon dioxide flooding and sequestration. Here, we present an investigation on fluid-solid interfacial properties in the H2O/CO2/decane/shale four-phase system under geological conditions using molecular simulations. The four-phase system exhibits distinct three-phase contacts due to the varying occurrence state of fluids. The method (J. Colloid Interface Sci. 585 (2021) 320-327) for calculating the wettabilities of three-phase systems is not directly applicable to four-phase systems due to the lack of interfaces. The method is extended to four-phase systems by conducting simultaneous simulations of two such systems with different fluid phase positions, ensuring all interfaces are accessible. We found that the relative interfacial free energies at the fluid-solid interfaces and the wettabilities of the H2O/CO2/shale and CO2/decane/shale contacts in the four-phase system are similar to those observed in the corresponding three-phase systems. However, the wettabilities of the H2O/decane/shale contact in the four-phase system significantly differ from those of the H2O/decane/shale three-phase system. The introduction of a CO2 phase not only enhances the wettability but also amplifies this effect, especially under conditions of lower temperatures and higher pressures. For instance, the wettability increases by 35° at 298 K and 6 MPa. This variation in wettabilities is primarily attributed to the substantial influence of CO2 on interfacial energies in the interfaces of decane-solid and H2O-decane. The elevated impact of CO2 at lower temperatures and higher pressures is explained by the enhanced CO2 adsorption in both fluid-solid and fluid-fluid interfaces. © 2024 Elsevier B.V.

关键词： Wetting

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Discrete Exterior Calculus Discretization of Two-Phase Incompressible Navier-Stokes Equations with a Conservative Phase Field Method

SSRN

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SSRN 2022年

作者： Wang, Minmiao Jagad, Pankaj Hirani, Anil N. Samtaney, Ravi Mechanical Engineering Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia University of Illinois at Urbana-Champaign Department of Mathematics UrbanaIL61801 United States

We present a discrete exterior calculus (DEC) based discretization scheme for incompressible two-phase flows. Our physically-compatible exterior calculus discretization of single phase flow is extended to simulate immiscible two-phase flows with discontinuous changes in fluid properties such as density and viscosity across the interface. The two-phase incompressible Navier-Stokes equations and conservative phase field equation for interface capturing are first transformed into the exterior calculus framework. The discrete counterpart of these smooth equations is obtained by substituting with discrete differential forms and discrete exterior calculus operators. We prove the boundedness of the method for the forward Euler and predictor-corrector time integration schemes in the DEC framework. With a proper choice of two free parameters, the scheme remains phase field bounded without the requirement of any ad hoc mass redistribution. We verify the scheme against several standard test cases (for interface capturing) comprising not only the flat domains but also the curved domains, leveraging the advantage that DEC operators are independent of the coordinate system. The results show excellent properties of boundedness, mass conservation and convergence. Moreover, we demonstrate the ability of the scheme to handle large density and viscosity ratios as well as surface tension in the simulation of various two phase flow physical phenomena on flat or curved surfaces. © 2022, The Authors. All rights reserved.

关键词： Viscous flow

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Effects of rotation on vorticity dynamics on a sphere with Discrete Exterior Calculus

arXiv

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arXiv 2021年

作者： Jagad, Pankaj Samtaney, Ravi Mechanical Engineering Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia

We investigate incompressible, inviscid vorticity dynamics on a rotating unit sphere using a Discrete Exterior Calculus (DEC) scheme. For a prescribed initial vorticity distribution, we vary the rate of rotation of the sphere from zero (non-rotating case, which corresponds to infinite Rossby number (Ro)) to 320 (which corresponds to Ro = 1:30×10-3), and investigate the evolution with time of the vorticity field. For the non-rotating case, the vortices evolve into thin filaments due to so-called forward/direct enstrophy cascade. At late times an oscillating quadrupolar vortical field emerges as a result of the inverse energy cascade. Rotation diminishes the forward cascade of enstrophy (and hence the inverse cascade of energy) and tend to align the vortical structures in the azimuthal/zonal direction. Our investigation reveals that, for the initial vorticity field comprising of intermediate-wavenumber spherical harmonics, the zonalization of the vortical structures is not monotonic with ever decreasing Rossby numbers and the structures revert back to a non-zonal state below a certain Rossby number. On the other hand, for the initial vorticity field comprising of intermediate to large-wavenumber spherical harmonics, the zonalization is monotonic with decreasing Rossby number. Although, rotation diminishes the forward cascade of enstrophy, it does not completely cease/arrest the cascade. Copyright © 2021, The Authors. All rights reserved.

关键词： Vorticity

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Configuration Design and Verification of Soft-Rigid Hybrid Hand with ab/adduction Movement

Configuration Design and Verification of Soft-Rigid Hybrid H...

引用

International Conference on mechanical Design, ICMD 2021

作者： Liu, Zhe Chen, Diansheng Zhang, Zeyi Huang, Guozhen Liu, Weihong Jiang, Yongkang School of Mechanical Engineering and Automation Beihang University Beijing China Shen Yuan Honors College Beihang University Beijing China Beijing Advanced Innovation Center for Biomedical Engineering Beihang University Beijing China Division of Sports Science and Physical Education School of Social Sciences Tsinghua University Beijing China Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenzhen China

ISBN: (纸本)9789811673801

Dexterous hand, as robot end effector, is gradually showing unparalleled potential. In this paper, we proposed a novel configuration for the movement of the robot thumb metacarpal joint. Then, the force transfer efficiency of the finger structure is analyzed to reduce the demand for motor torque and realize the integration of ten motors inside the palm. Additionally, with the help of a soft-rigid hybrid palm, the contact area of the grasping object and the load capacity has increased considerably. Finally, the integrated verification is carried out on the homemade service robot, which can obtain reliable grasping of objects of various shapes and different surface features. What’s more, the robotic hand flexibly operates the infrared thermometer to measure the temperature of the water in the cup which shows a great application prospect in the field of service and industry. © 2022, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

关键词： End effectors

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Degradation Diagnostics from the Subsurface of Lithium-Ion Battery Electrodes

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Energy & Environmental Materials 2022年第2期5卷 662-669页

作者： Xuhui Yao Tomas Samoril JiriDluhos John F.Watts Zhijia Du Bohang Song SRavi P.Silva Tan Sui Yunlong Zhao Advanced Technology Institute University of SurreyGuildford Surrey GU27XHUK TESCAN ORSAY HOLDING a.s.Libusina tr.21Brno 62300Czech Republic Department of Mechanical Engineering Sciences University of SurreyGuildford Surrey GU27XHUK Energy and Transportation Science Division Oak Ridge National LaboratoryOak Ridge TN 37830USA Neutron Scattering Division Oak Ridge National LaboratoryOak Ridge TN 37830USA National Physical Laboratory Teddington Middlesex TW110LWUK

Despite the long-established rocking-chair theory of lithium-ion batteries(LIBs),developing novel characterization methodology with higher spatiotemporal resolution facilitates a better understanding of the solid electrolyte interphase studies to shape the reaction *** this work,we develop a Xenon ion plasma focused ion beam(Xe+PFIB)-based characterization technique to probe the cross-sectional interface of both ternary cathode and graphite anode electrodes,with the focus on revealing the chemical composition and distribution underneath the electrode surface by in-depth analysis of secondary ***,the lithium fluoride is detected in the pristine cathode prior to contact with the electrolyte,reflecting that the electrode degradation is in the form of the loss of lithium inventory during electrode *** degradation is related to the hydrolysis of the cathode material and the decomposition of the PVDF *** the quantitative analysis of the transition-metal degradation products,manganese is found to be the dominant element in the newly formed inactive fluoride deposition on the cathode,while no transition metal signal can be found inside the anode *** insights at high resolution implemented via a PFIB-based characterization technique not only enrich the understanding of the degradation mechanism in the LIBs but also identify and enable a high-sensitivity methodology to obtain the chemical survey at the subsurface,which will help remove the capacity-fade observed in most LIBs.

关键词： degradation lithium-ion battery mass spectrometry plasma focused ion beam subsurface

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Real-time temperature correction for magnetoresistive biosensors integrated with temperature modulator

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Biosensors and Bioelectronics: X 2023年 14卷 100356页

作者： Kim, Songeun Wang, Shan X. Lee, Jung-Rok Division of Mechanical and Biomedical Engineering Ewha Womans University Seoul03760 Korea Republic of Graduate Program in Smart Factory Ewha Womans University Seoul03760 Korea Republic of Department of Materials Science and Engineering Stanford University StanfordCA93405 United States Department of Electrical Engineering Stanford University StanfordCA93405 United States

Magnetoresistance-based biosensors utilize changes in electrical resistance upon varying magnetic fields to measure biological molecules or events involved with magnetic tags. However, electrical resistance fluctuates with temperature. To decouple unwanted temperature-dependent signals from the signal of interest, various methods have been proposed to correct signals from magnetoresistance-based biosensors. Yet, there is still a need for a temperature correction method capable of instantaneously correcting signals from all sensors in an array, as multiple biomarkers need to be detected simultaneously with a group of sensors in a central laboratory or point-of-care setting. Here we report a giant magnetoresistive biosensor system that enables real-time temperature correction for individual sensors using temperature correction coefficients obtained through a temperature sweep generated by an integrated temperature modulator. The algorithm with individual temperature correction coefficients obviously outperformed that using the average temperature correction coefficient. Further, temperature regulation did not eliminate temperature-dependent signals completely. To demonstrate that the method can be used in biomedical applications where large temperature variations are involved, binding kinetics experiments and melting curve analysis were conducted with the temperature correction method. The method successfully removed all temperature-dependent artifacts and thus produced more precise kinetic parameters and melting temperatures of DNA hybrids. © 2023 The Authors

关键词： Kinetics

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Transport Properties of Oil-Co2 Mixtures in Nanopores: Physics and Machine Learning Models

SSRN

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SSRN 2023年

作者： Zhang, Hongwei Wang, Xin Kang, Qinjun Yan, Bicheng Sun, Shuyu Qiao, Rui Department of Mechanical Engineering Virginia Tech BlacksburgVA24061 United States Earth and Environmental Sciences Division Los Alamos National Laboratory Los AlamosNM87545 United States Computational Transport Phenomena Laboratory Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

Fundamental understanding and quantitative models of the transport properties of oil-CO2 mixtures in nanopores are indispensable for physics-based models of CO2-enhanced oil recovery in unconventional oil reservoirs. This study determines the Maxwell-Stefan (M-S) diffusivities of CO2-decane (1: CO2;2: decane /C10) mixtures in calcite nanopore with compositions relevant to CO2 Huff-n-Puff by molecular dynamics (MD) simulations. In the compositional space explored, D12 characterizing CO2-C10 interactions is relatively insensitive to composition, in contrast to that of bulk mixtures with similar compositions. D1,s characterizing CO2-wall interactions increases sharply with CO2 loading in the nanopore. In contrast, D2,s characterizing C10-wall interactions shows a nonmonotonic dependence on C10 loading. In addition, surprisingly, D2,s is negative, opposite to the expectations for dense fluid mixtures or pure decane confined in nanopores. These features of the M-S diffusivities can ultimately be traced to the fact that CO2 molecules adsorb far more strongly on pore walls than the C10 molecules, which leads to significantly heterogeneous distribution of CO2 and C10 in the nanopore and a low mobility of the adsorbed CO2 molecules. As MD simulations are computationally expensive, a non-parametric machine learning technique called the multitask Gaussian process regression method, is used to build a surrogate model to predict M-S diffusivities based on limited MD data. The surrogate model performs well in the compositional space it was trained with a relative root mean square error less than 10%. © 2023, The Authors. All rights reserved.

关键词： Enhanced recovery

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