jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ashish Goswami | Satyam Kumar Modi | Santhosh Rishi Deshineni | Harman Preet Singh | Prathosh AP | Parag Singla
Source: arXiv (Cornell University) (preprint, 2024-12-08)
Field: Materials Science — Materials Chemistry

GraPE: A Generate-Plan-Edit Framework for Compositional T2I Synthesis Text-to-image (T2I) generation has seen significant progress with diffusion models, enabling generation of photo-realistic images from text prompts. Despite this progress, existing methods still face challenges in following complex text prompts, especially those requiring compositional and multi-step reasoning. Given such complex instructions, SOTA models often make mistakes in faithfully modeling object attributes, and relationships among them. In this work, we present an alternate paradigm for T2I synthesis, decomposing the task of complex multi-step generation into three steps, (a) Generate: we first generate an image using existing diffusion models (b) Plan: we make use of Multi-Modal LLMs (MLLMs) to identify the mistakes in the generated image expressed in terms of individual objects and their properties, and produce a sequence of corrective steps required in the form of an edit-plan. (c) Edit: we make use of an existing text-guided image editing models to sequentially execute our edit-plan over the generated image to get the desired image which is faithful to the original instruction. Our approach derives its strength from the fact that it is modular in nature, is training free, and can be applied over any combination of image generation and editing models. As an added contribution, we also develop a model capable of compositional editing, which further helps improve the overall accuracy of our proposed approach. Our method flexibly trades inference time compute with performance on compositional text prompts. We perform extensive experimental evaluation across 3 benchmarks and 10 T2I models including DALLE-3 and the latest -- SD-3.5-Large. Our approach not only improves the performance of the SOTA models, by upto 3 points, it also reduces the performance gap between weaker and stronger models. $\href{https://dair-iitd.github.io/GraPE/}{https://dair-iitd.github.io/GraPE/}$ Plan (archaeology) ; Computer science ; Geography ; Archaeology Machine Learning in Materials Science ; Manufacturing Process and Optimization
Authors: J. Toribio
Source: Procedia Structural Integrity (article, 2024-01-01)
Field: Materials Science — Metals and Alloys

Crack tip hydrogen diffusion assisted by stress and strain fields and its role in hydrogen assisted cracking Crack tip hydrogen diffusion assisted by stress and strain fields is analysed in this paper, together with its role and implications in hydrogen assisted cracking (HAC). To this end, and firstly , a wide experimental programme was taken into account, consisting of slow strain rate tests (SSRT) on high-strength pearlitic steel rods under cathodic electrochemical conditions promoting HAC, considering the maximum stress intensity factor (SIF K max ) during fatigue pre-cracking as the relevant test variable, so as to consider the cyclic pre-loading history as the key factor in the further evolution of HAC. In addition, and secondly , a numerical analysis was performed of the effect of cyclic pre-loading regime on the posterior HAC behaviour of high-strength steel, considering both mechanical aspects (mechanical modelling: evolution of near-tip stress-strain fields) and chemical issues (hydrogen diffusion modelling: evolution on near-tip hydrogen concentration distributions). Results show clearly that hydrogen accumulation in prospective fracture sites depends on residual stress distributions produced by cyclic pre-loading. Hydrogen ; Materials science ; Cracking ; Diffusion ; Stress (linguistics) ; Strain (injury) ; Composite material ; Hydrogen embrittlement ; Forensic engineering ; Structural engineering ; Engineering ; Chemistry ; Thermodynamics ; Medicine ; Physics ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Nuclear Materials and Properties
Authors: X Josette Chen
Source: Open MIND (article, 2024-04-06)
Field: Materials Science — Materials Chemistry

Computational study of Ni-CGO as a solid oxide fuel cell anode In this thesis, two computational works are presented to address the identified gap in two key operational reactions in SOFCs: partial methane oxidation (POM) and electro-oxidation of hydrogen (HOR). The model for both works are constructed based on intrinsic kinetics and provide a detailed description of physical and electrochemical phenomena occurring in the composite. In the POM study, a quasi 2D reactive-diffusion model is employed to reveal the main mechanism causing the unique profile of CO observed in transient experiments. Through mechanism analysis, a dynamic equilibrium of oxygen concentration established by oxygen bulk diffusion and spill-over effect was found to be the primary factor. A sensitivity study of the processes involved also suggests the presence of co-limiting mechanisms of these diffusive fluxes in the release of CO. Furthermore, the model has shown its capability to estimate the catalyst intrinsic properties by fitting parameters. On the other hand, the HOR study was conducted to identify the role of Nickel in HOR catalysis on the Ni-CGO surface. The constructed model provides a comprehensive description of the processes occurreing in the electrode including charge transport, electrochemical reaction and mass transfer in the gas phase. The resultant model is capable of reproducing EIS data of two different composites: pure CGO and an impregnated Ni-CGO electrode. Followed by a process analysis, a hypothesis regarding to Nickel’s role was identified. Nickel could not only act as electron conductor, but also as an active surface facilitating reactant adsorption. Further study to validate this hypothesis is proposed in the conclusion section Anode ; Electrochemistry ; Catalysis ; Oxide ; Hydrogen ; Diffusion ; Nickel ; Methane ; Mass transfer ; Electrode Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Marta Perxés Perich | Christopher R. O'Connor | Koen M. Draijer | Nienke L. Visser | Nongnuch Artrith | C. Reece | Petra E. de Jongh | Jessi E.S. van der Hoeven | Sub Inorganic Chemistry and Catalysis | Materials Chemistry and Catalysis
Source: Utrecht University Repository (Utrecht University) (article, 2024-12-21)
Field: Materials Science — Materials Chemistry

In situ analysis of gas dependent redistribution kinetics in bimetallic Au-Pd nanoparticles The catalytic and plasmonic properties of bimetallic gold-palladium (Au-Pd) nanoparticles (NPs) critically depend on the distribution of the Au and Pd atoms inside the nanoparticle bulk and at the surface. Under operating conditions, the atomic distribution is highly dynamic. Analyzing gas induced redistribution kinetics at operating temperatures is therefore key in designing and understanding the behavior of Au-Pd nanoparticles for applications in thermal and light-driven catalysis, but requires advanced in situ characterization strategies. In this work, we achieve the in situ analysis of the gas dependent alloying kinetics in bimetallic Au-Pd nanoparticles at elevated temperatures through a combination of CO-DRIFTS and gas-phase in situ transmission electron microscopy (TEM), providing direct insight in both the surface- and nanoparticle bulk redistribution dynamics. Specifically, we employ a well-defined model system consisting of colloidal Au-core Pd-shell NPs, monodisperse in size and uniform in composition, and quantify the alloying dynamics of these NPs in H2 and O2 under isothermal conditions. By extracting the alloying kinetics from in situ TEM measurements, we show that the alloying behavior in Au-Pd NPs can be described by a numerical diffusion model based on Fick's second law. Overall, our results indicate that exposure to reactive gasses strongly affects the surface composition and surface alloying kinetics, but has a smaller effect on the alloying dynamics of the nanoparticle bulk. Both our in situ methodology as well as the quantitative insights on restructuring phenomena can be extended to a wider range of bimetallic nanoparticle systems and are relevant in understanding the behavior of nanoparticle catalysts under operating conditions. Bimetallic strip ; Nanoparticle ; Redistribution (election) ; Kinetics ; Transmission electron microscopy ; In situ ; Catalysis ; Isothermal process Catalytic Processes in Materials Science ; Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions
Authors: Vladimir Kulagin | Yu. Gasparyan
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Numerical Simulation of Deuterium Retention in Tungsten Under Elm-Like Conditions Tungsten ; Deuterium ; Computer simulation ; Environmental science ; Materials science ; Physics ; Nuclear physics ; Mechanics ; Metallurgy Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Tushar Telmasre | Anthony Concepcion | Suryanarayana Kolluri | Lubhani Mishra | Raghav Sai Thiagarajan | Aditya Naveen Matam | Akshay Subramaniam | Taylor R. Garrick | Venkat R. Subramanian
Source: ECS Meeting Abstracts (article, 2024-11-22)
Field: Materials Science — Materials Chemistry

Moving Next-Generation Phase-Field Models to BMS Applications - a Case Study That Confirms Professor Uzi Landau's Foresight Physics-based electrochemical models play an important role in the model-based analysis, virtual engineering, estimation, control, and Battery Management Systems (BMS) of lithium-ion batteries. 1 The diffusion process within the cell electrodes has typically been modeled using Fick's laws of diffusion. 2 Recently, the intercalation of lithium ions in the electrode particle was posed as a phase change problem, where the area intercalated with lithium undergoes a phase change compared to the pristine material. Researchers have approached this phase change problem in terms of evolving core-shell problems 3,4 and, more recently, using phase field models 5,6 that may hold certain advantages over the traditional Fickian diffusion models. In this paper, we briefly discuss the relevance and rich physics of phase-field models and show how proper numerical analysis and schemes can help with implementing these models in BMS applications. Further, an investigation of phase-field model-based optimization framework predicts an impulse-like control profile and was designed to reduce capacity degradation. This work was partially inspired by the pulse-charging protocol proposed by Professor Landau in his 2006 work 7 . An open-source framework is developed and will be shared for predicting the (im)pulse protocol reported in this. References: Ramadesigan, V. et al. Modeling and simulation of lithium-ion batteries from a systems engineering perspective. J Electrochem Soc 159 , R31–R45 (2012). Doyle, M., Fuller, T. F. &amp; Newman, J. Modeling of Galvanostatic Charge and Discharge of the Lithium/Polymer/Insertion Cell. J Electrochem Soc 140 , 1526–1533 (1993). Srinivasan, V. &amp; Newman, J. Discharge Model for the Lithium Iron-Phosphate Electrode. J Electrochem Soc 151 , A1517 (2004). Dargaville, S. &amp; Farrell, T. W. Predicting Active Material Utilization in LiFePO Electrodes Using a Multiscale Mathematical Model. J Electrochem Soc 157 , A830 (2010). Zeng, Y. &amp; Bazant, M. Z. Phase Separation Dynamics in Isotropic Ion-Intercalation Particles. SIAM J Appl Math 74 , 980–1004 (2014). Singh, G. K., Ceder, G. &amp; Bazant, M. Z. Intercalation dynamics in rechargeable battery materials: General theory and phase-transformation waves in LiFePO4. Electrochim Acta 53 , 7599–7613 (2008). Purushothaman, B. K. &amp; Landau, U. Rapid Charging of Lithium-Ion Batteries Using Pulsed Currents. J Electrochem Soc 153 , A533 (2006). Figure 1 Futures studies ; Field (mathematics) ; Physics ; Mathematics ; Computer science ; Artificial intelligence Solidification and crystal growth phenomena
Authors: Matthew Chagnot | Sofia Abello | Ruocun Wang | Jahan M. Dawlaty | Joaquín Rodríguez López | Chao Zhang | Veronica Augustyn
Source: ECS Meeting Abstracts (article, 2024-08-09)
Field: Chemistry — Electrochemistry

Understanding the Kinetics of Cation Insertion-Coupled Electron Transfer in Thin Film Electrodes from Cyclic Voltammetry Cyclic voltammetry is a powerful technique for probing the electrochemical kinetics of energy storage materials. However, interpretation of the cyclic voltammetry kinetics of such materials has been limited by the application of analytical solutions initially developed for ion blocking electrodes, whereby mass transport is limited to semi-infinite diffusion in the electrolyte medium. Here, we utilize established numerical simulation models for finite diffusion coupled with experimental results of a model insertion electrode to demonstrate the relationship between solid-state diffusion and cyclic voltammetry current, peak potential, and capacity. This simulation is publicly available. 1 We show that the cyclic voltammetry response of thin film electrode materials undergoing solid-solution ion insertion without significant Ohmic polarization can be explained with finite diffusion. Specifically, we investigate the kinetic behavior of Li + insertion-coupled electron transfer into thin films of orthorhombic Nb 2 O 5 . We observe a general trend in the b -value, a descriptive parameter derived from the relation i p =av b between peak current i p and scan rate v. We find that both in simulation and experiment, we can tune the b-value response between the theoretically limiting values of 0.5 and 1 based on the solid-state diffusion characteristics of the thin film and the experimental timescale. We also show that b -values below 0.5 are possible, and arise due to a combined effect of the potential window of the experiment and confined diffusion. Our findings show the power of a simple 1D finite-diffusion model for predicting the kinetic response of an electrode undergoing ion-coupled electron transfer, and help to inform on how the scan rate selection in voltammetry experiments affects the observed kinetic behavior. https://github.com/mchagnot/Numerical_CV_Sim_1D_Diffusion Cyclic voltammetry ; Electrode ; Kinetics ; Electron transfer ; Materials science ; Electron ; Voltammetry ; Thin film ; Electrochemistry ; Analytical Chemistry (journal) ; Chemistry ; Optoelectronics ; Chemical physics ; Photochemistry ; Nanotechnology ; Physical chemistry ; Physics ; Organic chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrocatalysts for Energy Conversion
Authors: Gilberto Branquinho Fernandes | Ruan de Oliveira Alves | Lília Togneri Marconsini | Michel Picanço Oliveira | Renato Ribeiro Passos | Demetrius Profeti | Luciene Paula Roberto Profeti
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Macadamia Nut Residue-Derived Biochar: An Eco-Friendly Solution for Β-Naphthol and Reactive Black 5 Removal Biochar ; Nut ; Macadamia nut ; Residue (chemistry) ; Environmentally friendly ; Waste management ; Chemistry ; 1-Naphthol ; Pulp and paper industry ; Environmental science ; Organic chemistry ; Food science ; Engineering Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Hadeel Elayan | Samar Elmaadawy | Andrew W. Eckford | Raviraj Adve | Josep Miquel Jornet
Source: arXiv (Cornell University) (preprint, 2024-06-27)
Field: Chemistry — Physical and Theoretical Chemistry

A Thermal Study of Terahertz Induced Protein Interactions Proteins can be regarded as thermal nanosensors in an intra-body network. Upon being stimulated by Terahertz (THz) frequencies that match their vibrational modes, protein molecules experience resonant absorption and dissipate their energy as heat, undergoing a thermal process. This paper aims to analyze the effect of THz signaling on the protein heat dissipation mechanism. We therefore deploy a mathematical framework based on the heat diffusion model to characterize how proteins absorb THz-electromagnetic (EM) energy from the stimulating EM fields and subsequently release this energy as heat to their immediate surroundings. We also conduct a parametric study to explain the impact of the signal power, pulse duration, and interparticle distance on the protein thermal analysis. In addition, we demonstrate the relationship between the change in temperature and the opening probability of thermally-gated ion channels. Our results indicate that a controlled temperature change can be achieved in an intra-body environment by exciting protein particles at their resonant frequencies. We further verify our results numerically using COMSOL Multiphysics and introduce an experimental framework that assesses the effects of THz radiation on protein particles. We conclude that under controlled heating, protein molecules can serve as hotspots that impact thermally-gated ion channels. Through the presented work, we infer that the heating process can be engineered on different time and length scales by controlling the THz-EM signal input. Terahertz radiation ; Thermal ; Terahertz spectroscopy and technology ; Materials science ; Physics ; Optoelectronics ; Thermodynamics thermodynamics and calorimetric analyses ; Spectroscopy and Quantum Chemical Studies
Authors: Zilin Meng | Menglan Zhao | Yu Wang | Xiaoyu Liu | Jiyue Ding | Pingke Yan | Qian Zhang | Yujuan Gao
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Comparative Study of Layered Double Hydroxides Intercalated by Mos42- and Mo3s132- on Removal of Cu(Ii) and Pb(Ii): Adsorption Mechanism and Environmental Stability Layered double hydroxides ; Adsorption ; Mechanism (biology) ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Engineering ; Physics ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Layered Double Hydroxides Synthesis and Applications ; Chemical Synthesis and Characterization
Authors: Rubina Bibi Rubina Bibi | Muhammad Tariq | Rida Fatima Rida Fatima | Mahboob Ahmad Butt Mahboob Ahmad Butt | Muhammad Rehan Hasan Shah Gilani | H. Ahmad | Waqar Ahmad | Ayesha Imtiaz Ayesha Imtiaz | Yasir Arbaz Yasir Arbaz | Fatima Tuz Zahra Fatima Tuz Zahra
Source: Journal of the chemical society of pakistan (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Demonstration of Efficient Separation, Surface Investigation and Thermodynamics Study of Sodium4-[(4-dimethylamino) phenyldiazenyl) The organic dye pollution has become increasingly serious in recent years and removal of organic dyes from the water samples has received intense attention. In present work the acid modified purple knight (Alternanthera dentata) leaves powder (MALP) is used as an adsorbent in order to remove sodium 4-[(4-dimethylaamino) phenyldiazenyl) benzene sulphonate (methyl orange dye) from an aqueous solution. The absence of stretching vibrations (1008cm-1 , 1400cm-1,1600cm-1 and 3184cm-1) of characteristic functional groups of modified purple knight plant in FTIR-analysis, as well as a significant decrease in the lambda max value from 600 to 420 in the electronic study, indicate that the texture of the purple knight (Alternanthera dentata) leaf is changed. The influences of pH and contact time on adsorption is also investigated at the actual experimental conditions as pH range of 2-4.5, a methyl orange concentration of 0.1M, and contact time of 5-60 minutes at 26 oC. Elovich and intraparticle diffusion models accurately described the kinetics experimental data for various solutions. The kinetic results indicate that adsorption process occurs in two or more steps. The adsorption models such as Langmuir, Freundlich, Temkin, Brunauer-Emmett-Teller(BET)and Dubinin –Radusshkevich (D-R) are used to explain adsorption process at different temperatures ranging from 26 to 60 oC . In comparison to others adsorption models, equilibrium data at 26oC provide clear information about the regression coefficient, adsorption capacity, (RL= 0 to 1) and Freundlich constant (1/n andlt;1). These values indicate Langmuir, and Freundlich models fit very well, while other fit at andgt;26 oC. Values for the free energy change, enthalpy change, and entropy change indicate that the adsorption process is spontaneous and endothermic. The negative value of ΔGo at different temperatures indicate that at low temperatures, physical adsorption occurs, whereas at higher temperatures, its value become more negative and chemisorption occurs, revealing the orbital interaction between adsorbate and adsorbent molecules. Freundlich equation ; Adsorption ; Langmuir ; Chemistry ; Aqueous solution ; Methyl orange ; Organic chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Synthesis of Tetrazole Derivatives
Authors: Yu. Stetsiv | N. Pandiak | Oleksandr Reshetnyak
Source: Visnyk of the Lviv University Series Chemistry (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Removal of Cr(VI) by nanofilm of polyaniline on polyethylene terephthalate substrate In the present study, polyaniline (PAn) film deposited in situ on a flexible polyethylene terephthalate (PET) substrate was used to remove chromium(VI) from aqueous solution. Research on Cr(VI) adsorption was carried out from solutions of different concentrations, namely: 10; 20; 30; 40 and 50 mg/L. The change in Cr(VI) content was followed by electronic spectra using a UV–Vis spectrophotometer. Adsorption isotherm studies of Cr(VI) from aqueous solution are described. Equilibrium sorption of Cr(VI) by PAn films was determined using the Langmuir, Freundlich, Dubinin–Radushkevich and Temkin adsorption isotherm models. The obtained results confirm that the sorption of Cr(VI) on the polyaniline film is best described by the Langmuir isotherm, as evidenced by the highest value of the coefficient of determination (R 2 =0.99894). The maximum sorption capacity, estimated by the Langmuir isotherm, is ~78 mg/g. The order of adsorption of chromium was investigated by fitting the kinetic data to different kinetic models, such as Lagergren’s pseudo-first-order, pseudo-second-order and intraparticle Weber-Morris diffusion models. Our experimental kinetic data of Cr(VI) removal by the polyaniline film best fit the pseudo-second order kinetic model. It was found that Cr(VI) adsorption by corresponds to the pseudo-second-order model. Desorption and regeneration experiments of polyaniline films on a PET matrix substrate were performed and reused for three consecutive cycles. Adsorption studies revealed that polyaniline films on the surface of chemically resistant PET films can be effective adsorbents of Cr(VI) from aqueous solutions of low concentrations of Cr(VI). According to the research results, easy-to-prepare, ecological and effective adsorbents based on polyaniline films on flexible film substrates made of polyethylene terephthalate can be proposed for the removal of Cr(VI) from aqueous solutions. Keywords: polyaniline, thin film, adsorption, Cr(VI) removal. Polyethylene terephthalate ; Polyaniline ; Substrate (aquarium) ; Materials science ; Composite material ; Chemical engineering ; Polymer science ; Polymer chemistry ; Polymer ; Engineering ; Polymerization ; Geology Conducting polymers and applications