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Atomistic Characterization of Impact Bonding in Cold Spray Deposition of Copper

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SSRN 2022年

作者： Nikravesh, Y. Latypov, Marat I. Frantziskonis, G. Muralidharan, Krishna Department of Civil and Architectural Engineering and Mechanics University of Arizona TucsonAZ85721 United States Department of Materials Science and Engineering University of Arizona TucsonAZ85721 United States Graduate Interdisciplinary Program in Applied Mathematics University of Arizona TucsonAZ85721 United States Lunar and Planetary Laboratory University of Arizona TucsonAZ85721 United States

Using classical molecular dynamics, we investigate the cold-spray additive manufacturing process involving copper particles impacting a copper substrate. Specifically, we develop fundamental insights into the interplay between particle size, particle velocity and ensuing penetration depth of the particle and the effective adhesion strength that binds the impinging particle with the substrate. Equally importantly, we also establish a quantitative constitutive relationship that governs the process variables (i.e., particle size, particle velocity), the resulting particle penetration depth and impact bonding energy. By examining the formation and evolution of adiabatic shear bands and dislocation densities within the particle and the substrate, as well as by examining the structural evolution of the impinging particle as a function of process variables in conjunction with observations of material jetting, we shed light on the deformation mechanisms that govern the cold spray process, and provide a fundamental basis for understanding the presence of a critical velocity that must be overcome in order to promote strong adhesion of the particle with the substrate. Further, by developing a comprehensive constitutive relationship that relates the process variables to the resulting penetration of the particle and the extent of impact bonding, we enable the ability to upscale information derived at the nanometric scales to experimental scales. This work thus serves as a steppingstone in not only answering fundamental interrelationships that govern the cold spray process, but also in the quest for developing comprehensive integrated computational materials engineering models for optimizing the process conditions underlying the cold spray process. © 2022, The Authors. All rights reserved.

关键词： Molecular dynamics

Full-Dimensional Quantum Stimulation of X2σ+ -> (2)2σ+ Absorption Spectrum of Srli

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SSRN 2023年

作者： Bai, Jie Hu, Jin-Wei Guo, Qianqian Bai, Xuhui Fu, Bina Shundalau, Maksim Wang, Shuo Han, Yong-Chang Department of Physics Dalian University of Technology Dalian China Dalian University of Technology China DUT-BSU Joint Institute Dalian University of Technology Dalian China State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian China Physics Department Belarusian State University Minsk Belarus Department of Information Engineering and Electrical and Applied Mathematics DIEM University of Salerno Fisciano Salerno Italy

The SrLi molecule is a typical alkali-alkaline-earth-metal molecule which is of great importance in controlling chemical reactions at ultracold temperatures. The vibronic absorption spectrum of the SrLi molecule from the ground X2Σ+ state to the excited (2)2Σ+ state is simulated by using the full-dimensional time-dependent quantum wavepacket method with the molecular rotation and vibration taken into account. By taking the 84Sr6Li species as an example, the thermal average effect of the initial rovibrational distribution on absorption spectra has been investigated by comparing the absorption spectra at different temperatures (T = 1, 10, and 100 K). Starting from the initial vibrational level v = 0 of X2Σ+, the absorption cross sections to the vibrational levels v’ = 0 - 7 of (2)2Σ+ are obtained which cover the spectral range from 8400 to 10200 cm-1. The peak of the absorption cross section corresponds to the transition v = 0 -> v’ = 1, of which the rotational quantum number J’ of the excited state have been determined in detail for the P and R branches at the three temperatures. With the temperature increasing from T = 1 to 100 K, the highest active rotational level on the excited (2)2Σ+ state increases from J’ = 2 to 50. The band head occurs in R branch for the two higher temperatures, 10 and 100 K, corresponding to the excitation to the rotational levels J’ = 5 ~ 8. Additionally, the relevant spectra for all the six combinations of the isotopes (84Sr/85Sr/88Sr and 6Li/7Li) have been calculated and compared at T = 10 K. Due to the isotope effect, for transitions to v’ ≥ 1, the corresponding spectral bands gradually separate into two classes, of which the spectral bands for xSr7Li are energetically lower than those for xSr6Li (x = 84, 85, 88). © 2023, The Authors. All rights reserved.

关键词： Molecules

An Immersed Peridynamics Model of Fluid-Structure Interaction Accounting for Material Damage and Failure

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SSRN 2022年

作者： Kim, Keon Ho Bhalla, Amneet Pal Singh Griffith, Boyce E. Department of Mathematics University of North Carolina Chapel HillNC United States Department of Mechanical Engineering San Diego State University San DiegoCA United States Departments of Mathematics Applied Physical Sciences and Biomedical Engineering University of North Carolina Chapel HillNC United States Carolina Center for Interdisciplinary Applied Mathematics University of North Carolina Chapel HillNC United States Computational Medicine Program University of North Carolina Chapel HillNC United States McAllister Heart Institute University of North Carolina Chapel HillNC United States

This paper develops and benchmarks an immersed peridynamics method to simulate the deformation, damage, and failure of hyperelastic materials within a fluid-structure interaction framework. The immersed peridynamics method describes an incompressible structure immersed in a viscous incompressible fluid. It expresses the momentum equation and incompressibility constraint in Eulerian form, and it describes the structural motion and resultant forces in Lagrangian form. Coupling between Eulerian and Lagrangian variables is achieved by integral transforms with Dirac delta function kernels, as in standard immersed boundary (IB) methods. The major difference between our approach and conventional IB methods is that we use peridynamics, instead of classical continuum mechanics, to determine the structural forces. We focus on non-ordinary state-based peridynamic material descriptions that allow us to use a constitutive correspondence framework that can leverage well characterized nonlinear constitutive models of soft materials. The convergence and accuracy of our approach are compared to both conventional and immersed finite element methods using widely used benchmark problems of nonlinear incompressible elasticity. We demonstrate that the immersed peridynamics method yields comparable accuracy with similar numbers of structural degrees of freedom for several choices of the size of the peridynamic horizon. We also demonstrate that the method can generate grid-converged simulations of fluid-driven material damage growth, crack formation and propagation, and rupture under large deformations. © 2022, The Authors. All rights reserved.

关键词： Fluid structure interaction

The Crystal and Electronic Structure of Re23co7in20 (Re = Gd–Tm, Lu): A New Structure Type Based on Intergrowth of Alb2- and Cscl-Type Related Slabs

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SSRN 2023年

作者： Tyvanchuk, Yuriy Babizhetskyy, Volodymyr Baran, Stanislaw Szytula, Andrzej Smetana, Volodymyr Lee, Sangjoon Oliynyk, Anton O. Mudring, Anja-Verena Department of Inorganic Chemistry Ivan Franko National University of Lviv Kyryla and Mefodiya 6 Lviv79005 Ukraine Jagiellonian University Doctoral School of Exact and Natural Sciences Faculty of Physics Astronomy and Applied Computer Science Prof. Stanislawa Lojasiewicza 11 KrakówPL-30-348 Poland Stockholm University Sweden Department of Biological and Chemical Engineering and iNANO Aarhus University Åbogade 40 Aarhus N8200 Denmark Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States Department of Chemistry Hunter College City University of New York New YorkNY10065 United States

New ternary rare-earth indides RE23Co7In20 (RE = Gd–Tm, Lu) have been synthesized by arc-melting the elements under argon and subsequent annealing at 870 K for 1200 h. Single-crystal X-ray diffraction revealed Er23Co7In20 to crystallize in a new structure type in oP100, space group Pbam and Wyckoff sequence h11g13da with a = 23.203(5), b = 28.399(5), c = 3.5306(6) Å. The crystal structures of RE23Co7In20 (RE = Tb, Ho, Er and Tm) were determined from single crystal and powder X-ray diffraction data and further investigated by DFT methods. The compounds belong to a large family of ternary rare-earth indides with intergrowth of the AlB2- and CsCl-type related slabs. In the Er23Co7In20 structure, four types of fragments REIn and RET of CsCl-type, as well as RET2 and REIn2 of AlB2- type, are present simultaneously. A simple Python tool was developed to determine the coordination number for each crystallographic site with various methods and tested on the complex structure of RE23Co7In20 © 2023, The Authors. All rights reserved.

关键词： Electronic structure

Magnetically separable silica-chitosan hybrids for efficient phosphate adsorption in aqueous solution

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Case Studies in chemical and Environmental engineering 2025年 11卷

作者： Nuryono, Nuryono Sukamto, Sukamto Kunarti, Eko Sri Krisbiantoro, Philip Anggo Wan Abdullah, Wan Nazwanie Kamiya, Yuichi Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Gadjah Mada Bulaksumur Yogyakarta 55281 Indonesia of Life Science Hokkaido University Kita 10 Nishi 8 Kita-ku Sapporo 060-0810 Japan International Graduate Program of Molecular Science and Technology National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Chemical Engineering College of Engineering National Taiwan University Taipei 10617 Taiwan School of Chemical Science Universiti Sains Malaysia Gelugor Penang 11800 Malaysia Faculty of Environmental Earth Science Hokkaido University Nishi 5 Kita 10 Kita-ku Sapporo 060-0810 Japan

In the present study, magnetic silica-chitosan hybrid (NMP@SiO2/CPTMS/Chi) was synthesized via a convenient and green sol-gel technique under room temperature, and the material was used as a highly efficient magnetic ... 详细信息

In the present study, magnetic silica-chitosan hybrid (NMP@SiO₂/CPTMS/Chi) was synthesized via a convenient and green sol-gel technique under room temperature, and the material was used as a highly efficient magnetic adsorbent for the removal of phosphate ions in water. While the magnetic properties of NMP from iron enable the material to be quickly separated via magnetic separation, the abundant active sites from the chitosan made the hybrid exhibit high adsorption capacity for phosphate ions. At pH 6, the removal of phosphate ions followed the pseudo-second-order (PSO) kinetic model with the adsorption rate constant (k₂) of 5.9 × 10^-3 mg g⁻¹ min⁻¹ and obeyed the Langmuir isotherm model with a maximum adsorption capacity (q_max) of 15.06 mg g⁻¹, outperforming most of the previously reported adsorbents. Stability tests and derivative thermogravimetry (DTG) analysis demonstrated that NMP@SiO₂/CPTMS/Chi remained stable even under strongly acidic conditions and possessed high thermal stability, respectively. The synergistic combination of high adsorption capacity, acid stability, thermal stability, and facile magnetic separation renders NMP@SiO₂/CPTMS/Chi a promising adsorbent for wastewater treatment and environmental remediation. Overall, this innovative material represents a significant advancement in phosphate removal, offering a sustainable and effective solution to address the global challenge of water pollution and protect aquatic ecosystems. © 2025 The Authors

关键词： Adsorption Chitosan Magnetic material Phosphate Silica Sol-gel

New approach allowing detection of Cl using a pulsedcarbon dioxide (CO2) laser-induced breakdown spectroscopy (LIBS) 10

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New approach allowing detection of Cl using a pulsedcarbon d...

10th International Conference on Theoretical and applied Physics, ICTAP 2020

作者： Sari, A.M. Lahna, K. Ramli, M. Miura, A. Kurihara, K. Marwan Idris, N. Graduate School of Mathematics and Applied Sciences UniversitasSyiah Kuala Banda Aceh Aceh23111 Indonesia Department of Chemistry Faculty of Mathematics and Natural Sciences Syiah Kuala University Jl. SyechAbdurrauf No. 3 Darussalam Banda Aceh Aceh23111 Indonesia Department of Science and Mathematics Education Science Education Faculty of Education University of Fukui 3-9-1 Bunkyo Fukui910-8507 Japan Department of Physics Faculty of Education University of Fukui 3-9-1 Bunkyo Fukui910-8507 Japan Department of Physics Faculty of Education University of Fukui 3-9-1 Bunkyo Fukui910-8507 Japan Department of Chemical Engineering Faculty of Engineering Syiah Kuala University Darussalam Banda Aceh23111 Indonesia

A new approach to allow detection of Cl emission using atransversely excited atmosphere (TEA) carbon dioxide (CO2) laser-induced breakdown spectroscopy (LIBS), namely utilization of a metal sub-target, was introduced. The Cl sample was prepared from pure chemical powder in the form of a solutiondeposited on the metal sub-target. A zinc selenium lens was used to focus the CO2 laser beam (10.6Mm, 2.5 J, 10 Hz, 200 ns) onto the deposited sample under the surrounding gas of helium (pressure of 1 atm) for generated luminous plasma. An optical multichannel analyzer (OMA) system was used for collecting plasma and acquiring the emission spectrum. It was found that luminous plasma can be produced upon focusing the laser irradiation onto the deposited layer of the sample on the subtarget metal while leaving no ablation from the sub-target metal. Many ionic emission lines from Cl can be detected in the visible *** ionic emission lines occur withfavorable spectrochemical features, namely strong emission intensity and low background level. Thus, this new approach is promising for conducting Cl analysis using a CO2 LIBS. © Published under licence by IOP Publishing Ltd.

关键词： Carbon dioxide

Global and local reduced models for interacting, heterogeneous agents

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arXiv

arXiv 2021年

作者： Thiem, Thomas N. Kemeth, Felix P. Bertalan, Tom Laing, Carlo R. Kevrekidis, Ioannis G. Department of Chemical and Biological Engineering Princeton University United States Department of Chemical and Biomolecular Engineering Whiting School of Engineering Johns Hopkins University United States Department of Mechanical Engineering Massachusetts Institute of Technology United States School of Natural and Computational Sciences Massey University New Zealand Department of Applied Mathematics and Statistics Johns Hopkins University United States

Large collections of coupled, heterogeneous agents can manifest complex dynamical behavior presenting difficulties for simulation and analysis. However, if the collective dynamics lie on a low-dimensional manifold then the original agent-based model may be approximated with a simplified surrogate model on and near the low-dimensional space where the dynamics live. Analytically identifying such simplified models can be challenging or impossible, but here we present a data-driven coarse-graining methodology for discovering such reduced models. We consider two types of reduced models: globally-based models which use global information and predict dynamics using information from the whole ensemble, and locally-based models that use local information, that is, information from just a subset of agents close (close in heterogeneity space, not physical space) to an agent, to predict the dynamics of an agent. For both approaches we are able to learn laws governing the behavior of the reduced system on the low-dimensional manifold directly from time series of states from the agent-based system. These laws take the form of either a system of ordinary differential equations (ODEs), for the globally-based approach, or a partial differential equation (PDE) in the locally-based case. For each technique we employ a specialized artificial neural network integrator that has been templated on an Euler time stepper (i.e. a ResNet) to learn the laws of the reduced model. As part of our methodology, we utilize the proper orthogonal decomposition (POD) to identify the low-dimensional space of the dynamics. Our globally-based technique uses the resulting POD basis to define a set of coordinates for the agent states in this space, and then seeks to learn the time evolution of these coordinates as a system of ODEs. For the locally-based technique, we propose a methodology for learning a partial differential equation representation of the agents;the PDE law depends on the state variables and

关键词： Dynamics

Red Blood Cell Passage Through Deformable Interendothelial Slits in the Spleen: Insights into Splenic Filtration and Hemodynamics

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SSRN 2024年

作者： Li, Guansheng Li, He Ndou, Papa Alioune Franco, Mélanie Li, Xuejin MacDonald, Ian Dao, Ming Buffet, Pierre A. Karniadakis, George Em Division of Applied Mathematics Brown University ProvidenceRI02906 United States School of Chemical Materials and Biomedical Engineering University of Georgia AthensGA30602 United States Université Paris Cité Université des Antilles Inserm Biologie Intégrée du Globule Rouge Paris75015 France Laboratoire d′Excellence du Globule Rouge Paris75015 France Department of Engineering Mechanics Center for X-Mechanics Zhejiang University Zhejiang Hangzhou310027 China Department of Medical Biophysics Schulich School of Medicine and Dentistry Western University LondonON Canada Department of Materials Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States

The spleen constantly clears altered red blood cells (RBCs) from the circulation, tuning the balance between RBC formation (erythropoiesis) and removal. The retention and elimination of RBCs occur predominantly in the open circulation of the spleen, where RBCs must cross submicron-wide inter-endothelial slits (IES). Several experimental and computational studies have illustrated the role of IES in filtrating the biomechanically and morphologically altered RBCs based on a rigid wall assumption. However, these studies also reported that when the size of IES is close to the lower end of clinically observed sizes (less than 0.5 $\mu \mathrm{m}$), an unphysiologically large pressure difference across the IES is required to drive the passage of normal RBCs, sparking debates on the feasibility of the rigid wall assumption. In this work, we perform a computational investigation based on dissipative particle dynamics (DPD) to explore the impact of the deformability of IES on the filtration function of the spleen. We simulate two deformable IES models, namely the passive model and the active model. In the passive model, we implement the worm-like string model to depict the IES's deformation as it interacts with blood plasma and allows RBC to traverse. In contrast, the active model involved regulating the IES deformation based on the local pressure surrounding the slit. To demonstrate the validity of the deformable model, we simulate the filtration of RBCs with varied size and stiffness by IES under three scenarios: 1) a single RBC traversing a single slit;2) a suspension of RBCs traversing an array of slits, mimicking {\it in vitro} spleen-on-a-chip experiments;3) RBC suspension passing through the 3D spleen filtration unit known as 'the splenon'. Our simulation results of RBC passing through a single slit show that the deformable IES model offers more accurate predictions of the critical cell surface area to volume ratio that dictate the removal of aged RBCs from circulation

关键词： Blood

Investigation of a novel biocide material for biocorrosion in simulated seawater: A case study on Tinospora cordifolia extract

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Case Studies in chemical and Environmental engineering 2024年 10卷

作者： Royani, Ahmad Hanafi, Muhammad Aigbodion, Victor Sunday Prastya, Muhammad Eka Verma, Chandrabhan Mubarak, Nabisab Mujawar Alfantazi, Akram Manaf, Azwar Research Center for Metallurgy National Research and Innovation Agency – BRIN Kawasan Puspiptek Banten Tangerang Selatan 15314 Indonesia Postgraduate Program of Materials Science Study Department of Physics Faculty of Mathematics and Natural Sciences Universitas Indonesia Depok 16424 Indonesia Research Center for Pharmaceutical Ingredients and Traditional Medicine National Research and Innovation Agency – BRIN Kawasan Puspiptek Banten Tangerang Selatan 15314 Indonesia Department of Metallurgical and Materials Engineering University of Nigeria Nsukka 410001 Nigeria Department of Chemical and Petroleum Engineering Khalifa University of Science and Technology P.O. Box 127788 Abu Dhabi United Arab Emirates Petroleum and Chemical Engineering Faculty of Engineering Universiti Teknologi Brunei Bandar Seri Begawan BE1410 Brunei Darussalam Department of Biosciences Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Chennai India

This case report investigates the preventive effect of Tinospora cordifolia extract on biocorrosion induced by Pseudomonas aeruginosa on mild steel API 5L in the simulated seawater medium. Electrochemical techniques, spectroscopic techniques, and surface analysis were employed to investigate biocide performance and corrosion behavior. P. aeruginosa has been shown to enhance iron dissolution in seawater medium. These findings point to the role of P. aeruginosa bacteria in forming differential oxygen, which causes corrosion. Morphology results from atomic Fourier microscopy (AFM) highlight the presence of P. aeruginosa in biotic environments, where the surface is rougher than in abiotic conditions. On the other hand, adding T. cordifolia to the biotic medium resulted in a smoother and more homogeneous surface without any significant deterioration. Electrochemical findings reveal that adding 300 mg L⁻¹ of T. cordifolia extract prevents the microbiologically influenced corrosion (MIC) of steel API 5L, with an optimum effectiveness value of 74.50 % after 21 days of incubation. This protective effect is caused by forming a more compact iron oxide surface layer and the adsorption of phenolic active compounds such as Moupinamide and others on the surface of mild steel API 5L, as detected by liquid chromatography-mass/spectrometry-mass spectrometry (LCMS-MS), Fourier-transform infrared spectroscopy (FTIR) and field emission scanning electron microscopy (FE-SEM) techniques. © 2024 The Authors

关键词： Bio-corrosion Biofilm Green biocide Plant extract Pseudomonas aeruginosa Tinospora cordifolia