jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Renchi Yang | Jing Tang
Source: Proceedings of the ACM on Management of Data (article, 2023-05-26)
Field: Materials Science — Materials Chemistry

Efficient Estimation of Pairwise Effective Resistance Given an undirected graph G, the effective resistance r(s,t) measures the dissimilarity of node pair s,t in G, which finds numerous applications in real-world problems, such as recommender systems, combinatorial optimization, molecular chemistry, and electric power networks. Existing techniques towards pairwise effective resistance estimation either trade approximation guarantees for practical efficiency, or vice versa. In particular, the state-of-the-art solution is based on a multitude of Monte Carlo random walks, rendering it rather inefficient in practice, especially on large graphs. Motivated by this, this paper first presents an improved Monte Carlo approach, AMC, which reduces both the length and amount of random walks required without degrading the theoretical accuracy guarantee, through careful theoretical analysis and an adaptive sampling scheme. Further, we develop a greedy approach, GEER, which combines AMC with sparse matrix-vector multiplications in an optimized and non-trivial way. GEER offers significantly improved practical efficiency over AMC without compromising its asymptotic performance and accuracy guarantees. Extensive experiments on multiple benchmark datasets reveal that GEER is orders of magnitude faster than the state of the art in terms of computational time when achieving the same accuracy. Pairwise comparison ; Computer science ; Rendering (computer graphics) ; Monte Carlo method ; Benchmark (surveying) ; Node (physics) ; Random walk ; Graph ; Theoretical computer science ; Algorithm ; Mathematical optimization ; Mathematics ; Artificial intelligence Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Complex Network Analysis Techniques
Authors: Bofan Li | Pengning Zhang | Pengyang Li | Ze Liu | Wei Li | Jian Zhang
Source: Electronics (article, 2023-12-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research on Magnetic-Thermal-Force Multi-Physical Field Coupling of a High-Frequency Transformer with Different Winding Arrangements In order to clarify the magnetic-thermal-force changing rule of high-frequency transformers under different winding arrangements, this paper tests the magnetization and loss characteristics of nanocrystalline materials at different temperatures, and based on the magnetization and loss data, establishes a magnetic-thermal-force coupling calculation model of 15 kVA, 5 kHz nanocrystalline high-frequency transformers, and calculates and analyzes the magnetic flux density, loss and temperature rise distributions of high-frequency transformers with three different winding arrangements under no-load and short-circuit conditions, respectively. Through comparative analysis, it was found that under no-load conditions, the cross-transposition of winding has less influence on the magnetic flux of the high-frequency transformer core, but it can reduce the iron-core loss and transformer temperature rise. The cross-transposition of winding under short-circuit conditions can significantly reduce the leakage magnetic field strength of high-frequency transformers; complete cross-transposition weakens the high-frequency transformer losses and temperature rise better than partial cross-transposition. According to the winding current density and core leakage field distribution under short-circuit conditions, we calculated and analyzed the distribution of its the axial and radial electromagnetic forces. The results show that the axial electromagnetic force causes the winding to be squeezed from both ends to the middle, the radial electromagnetic force causes the primary winding to shrink inward and the secondary winding to expand outward, so cross-transposition can greatly reduce electromagnetic force and weakening the deformation of the winding. Therefore, high-frequency transformers of winding cross-transposed should be used in actual projects to reduce transformer temperature rise and improve efficiency and security. This research has theoretical significance for the multi-physical field coupling of high-frequency transformers and its structural design. Transformer ; Rotary variable differential transformer ; Mechanics ; Electromagnetic coil ; Magnetic field ; Energy efficient transformer ; Electrical engineering ; Transposition (logic) ; Magnetic core ; Materials science ; Distribution transformer ; Engineering ; Physics ; Voltage ; Mathematics ; Geometry Magnetic Properties and Applications ; Magneto-Optical Properties and Applications ; Magnetic Field Sensors Techniques
Authors: Van‐Quan Vuong | Caterina Cevallos | B. Hourahine | Bálint Aradi | Jacek Jakowski | Stephan Irle | Cristopher Camacho
Source: The Journal of Chemical Physics (article, 2023-02-07)
Field: Chemistry — Inorganic Chemistry

Accelerating the density-functional tight-binding method using graphical processing units Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Two major computational bottlenecks of DFTB ground-state calculations were addressed in our implementation: the Hamiltonian matrix diagonalization and the density matrix construction. The code was implemented and benchmarked on two different computer systems: (1) the SUMMIT IBM Power9 supercomputer at the Oak Ridge National Laboratory Leadership Computing Facility with 1-6 NVIDIA Volta V100 GPUs per computer node and (2) an in-house Intel Xeon computer with 1-2 NVIDIA Tesla P100 GPUs. The performance and parallel scalability were measured for three molecular models of 1-, 2-, and 3-dimensional chemical systems, represented by carbon nanotubes, covalent organic frameworks, and water clusters. Computer science ; Parallel computing ; Computational science ; Xeon Phi ; Supercomputer ; Linear algebra ; Scalability ; Xeon ; Fortran ; IBM ; Hamiltonian matrix ; Porting ; Software ; Operating system ; Symmetric matrix ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Advanced Chemical Physics Studies ; Advanced NMR Techniques and Applications
Authors: Ruiming Zhu | Wei Nong | Shuya Yamazaki | Kedar Hippalgaonkar
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

WyCryst: Wyckoff Inorganic Crystal Generator Framework Generator (circuit theory) ; Crystal (programming language) ; Crystallography ; Chemistry ; Materials science ; Computer science ; Physics ; Thermodynamics ; Power (physics) Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; X-ray Diffraction in Crystallography
Authors: Xiaoyong Lin | Zihui Li | Yongming Han | Zhiwei Chen | Zhiqiang Geng
Source: Computers & Chemical Engineering (article, 2023-11-14)
Field: Materials Science — Materials Chemistry

Novel spatiotemporal graph attention model for production prediction and energy structure optimization of propylene production processes Computer science ; Autoencoder ; Graph ; Artificial intelligence ; Production (economics) ; Biological system ; Process (computing) ; Artificial neural network ; Theoretical computer science Machine Learning in Materials Science ; Energy Load and Power Forecasting ; Advanced Graph Neural Networks
Authors: Hao Lü | Luwei Pan | Pingan Chen | Ting Liu
Source: Processes (article, 2023-05-17)
Field: Materials Science — Materials Chemistry

Research on the Characteristics and Kinetics of the Pyrolysis Process and Products Generation of Jimsar (China) Oil Shale Using TG-FTIR The characteristics and kinetics of the pyrolysis process and product generation from Jimsar oil shale were investigated using the thermogravimetry–Fourier transform infrared spectroscopy (TG-FTIR) coupling technique. The results showed that the pyrolysis of oil shale had different reaction mechanisms in different conversion rate ranges (αP = 0–0.2, 0.2–0.6, 0.6–1). The pyrolyzed heating rate mainly affected the reaction mechanism in the range αP = 0.6–1. The released gaseous products were mainly composed of small-molecule compounds (CO2, SO2, CO, CH4), aliphatic (–CH2, –CH3), aromatic (C=C), and O–H functional groups. The generation models of C=C, –CH2, –CH3, CH4, CO, and CO2 derived in the temperature range of 573.15–873.15 K are all chemical reaction models, while the generation models of CO and CO2 derived in the range of 873.15–1073.15 K are both diffusion models. The relative values and variation in the thermodynamic parameters corresponded with that of the activation energy for the evolved components, representing the energy requirement during the generation process. Pyrolysis ; Fourier transform infrared spectroscopy ; Thermogravimetry ; Oil shale ; Activation energy ; Kinetics ; Atmospheric temperature range ; Chemistry ; Diffusion ; Materials science ; Analytical Chemistry (journal) ; Chemical engineering ; Organic chemistry ; Inorganic chemistry ; Thermodynamics ; Waste management Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Petroleum Processing and Analysis
Authors: Negar Honaramiz Fahim | Majid Montazer | Nahid Hemmatinejad | Tayebeh Toliyat | Mahnaz Mahmoudi Rad
Source: International Journal of Biological Macromolecules (article, 2023-01-15)
Field: Materials Science — Biomaterials

Microbial cellulosic pad encompassing alpha-arbutin in Tragacanth gum as the controlled delivery system Tragacanth ; Arbutin ; Permeation ; Biocompatibility ; Transdermal ; Chemistry ; Nuclear chemistry ; Drug delivery ; Chromatography ; Materials science ; Chemical engineering ; Membrane ; Organic chemistry ; Food science ; Biochemistry Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications
Authors: Marwa A. El‐Ghobashy | Mohamed M. Khamis | Abeer S. Elsherbiny | Ibrahim A. Salem
Source: Environmental Science and Pollution Research (article, 2023-02-08)
Field: Chemistry — Organic Chemistry

Selective removal of ammonia from wastewater using Cu(II)-loaded Amberlite IR-120 resin and its catalytic application for removal of dyes Cationic ligand exchange is one of the most predominant mechanisms for the removal of ammonia from wastewater through complex formation. The complexation technique occurs between the metal ions loaded on the surface of Amberlite IR-120 and ammonia which is present in the medium. Cu(II)-loaded Amberlite IR-120 (R-Cu<sup>2+</sup>) was prepared and described using FT-IR, TGA, SEM, and EDX techniques. The prepared R-Cu<sup>2+</sup> was applied for the elimination of ammonia from an aqueous solution. Different cations such as Co<sup>2+</sup> and Ni<sup>2+</sup> were loaded onto Amberlite IR-120 to study the impact of counter cation on the removal efficiency of ammonia. The ammonia removal percentage followed the order; R-Cu<sup>2+</sup> > R-Ni<sup>2+</sup> > R-Co<sup>2+</sup>. The effects of contact time, pH, initial concentration, temperature, and coexisting ions on the removal of ammonia from wastewater by R-Cu<sup>2+</sup> were investigated. The equilibrium adsorbed amount of ammonia was found to be 200 mg/g at pH = 8.6 and 303 K within 60 min using 0.1 g R-Cu<sup>2+</sup> and an initial concentration of ammonia of 1060 mg/L. The removal of ammonia using R-Cu<sup>2+</sup> obeyed the non-linear plot of both Freundlich and Langmuir isotherms. According to the thermodynamic parameters, the adsorption of ammonia onto R-Cu<sup>2+</sup> was an endothermic and spontaneous process. The time-adsorption data followed the pseudo-second-order and intraparticle diffusion models. Moreover, the resulting product (R-Cu(II)-amine composite) from the adsorption process exhibited high catalytic activity and could be low-cost material for the elimination of dyes such as aniline blue (AB), methyl green (MG), and methyl violet 2B (MV2B) from wastewater. Amberlite ; Wastewater ; Catalysis ; Ammonia ; Chemistry ; Ecotoxicology ; Environmental chemistry ; Nuclear chemistry ; Sewage treatment ; Pulp and paper industry ; Waste management ; Inorganic chemistry ; Environmental science ; Organic chemistry ; Environmental engineering ; Adsorption Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Photocatalysis Techniques
Authors: Jisheng Kou | Amgad Salama | Xiuhua Wang
Source: Journal of Fluid Mechanics (article, 2023-01-24)
Field: Materials Science — Materials Chemistry

Thermodynamically consistent phase-field modelling of activated solute transport in binary solvent fluids Active diffusion of substances in binary immiscible and incompressible fluids with different densities occurs universally in nature and industry, but relevant mathematical models and numerical simulation have been studied scarcely so far. In this paper, a thermodynamically consistent phase-field model is established to describe the activated solute transport in binary fluids with different densities. A mixed free-energy function for multiple solutes is proposed, which leads to different solute chemical potentials in binary solvent fluids, thus it has the ability to characterize the solubility difference of the solutes in two solvents. The two-phase flow is governed by a general hydrodynamic phase-field model that can account for general average velocity and different densities. The proposed model is derived rigorously using the second law of thermodynamics. Moreover, a general multi-component solute diffusion model is established using the Maxwell–Stefan approach, which involves the crossing influences between different solutes. To solve the model effectively, an efficient, linearized and decoupled numerical method is proposed for the model as well. The proposed numerical method can preserve the thermodynamical consistency, i.e. obeying an energy dissipation law at the discrete level, as well as guarantee the mass conservation law for the solutes and solvent fluids. Numerical experiments are carried out to show that the proposed model and numerical method can simulate various processes of the solute active diffusion in two-phase solvent fluids. Thermodynamics ; Binary number ; Diffusion ; Phase (matter) ; Statistical physics ; Dissipation ; Field (mathematics) ; Materials science ; Physics ; Mathematics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Nonlinear Dynamics and Pattern Formation
Authors: Kankana Baruah | Riku Dutta | Simanta Doley | S. K. Dolui
Source: European Polymer Journal (article, 2023-06-10)
Field: Materials Science — Biomaterials

Grafted polymeric organogel using low molecular weight gelator as an effective medium for expulsion and purification of cationic dyes and organic pollutants from contaminated surface water Adsorption ; Swelling ; Cationic polymerization ; Chemical engineering ; Chemistry ; Pollutant ; Absorption of water ; Organic chemistry ; Polymer chemistry ; Materials science Supramolecular Self-Assembly in Materials ; Dendrimers and Hyperbranched Polymers ; Hydrogels: synthesis, properties, applications
Authors: Wenming Hao | Basma I. Waisi | Timothy M. Vadas | Jeffrey R. McCutcheon
Source: Chinese Journal of Chemical Engineering (article, 2023-04-05)
Field: Materials Science — Biomaterials

Chemically activated carbon nanofibers for adsorptive removal of bisphenol-A: Batch adsorption and breakthrough curve study Adsorption ; Polyacrylonitrile ; Bisphenol A ; Chemical engineering ; Activated carbon ; Freundlich equation ; Chemistry ; Langmuir adsorption model ; Diffusion ; Aqueous solution ; Kinetics ; Materials science ; Organic chemistry ; Epoxy ; Polymer ; Thermodynamics Electrospun Nanofibers in Biomedical Applications ; Membrane Separation Technologies ; Recycling and Waste Management Techniques
Authors: Helena Oliveira | Fábio Alexandre Pereira Scacchetti | Fabricio Bezerra | Jorge Gomes Santos | Graça M. B. Soares
Source: Environmental Science and Pollution Research (article, 2023-07-08)
Field: Chemistry — Inorganic Chemistry

Comprehensive evaluation of HKUST-1 as an efficient adsorbent for textile dyes Adsorption ; Dyeing ; Methyl blue ; Textile ; Effluent ; Langmuir adsorption model ; Chemistry ; Acid dye ; Langmuir ; Chemical engineering ; Materials science ; Organic chemistry ; Environmental engineering ; Composite material ; Environmental science ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Pengpai Miao | Yanan Sang | Jie Gao | Xiaobing Han | Yuan Zhao | Tao Chen
Source: Polymers (article, 2023-10-11)
Field: Chemistry — Analytical Chemistry

Adsorption and Recognition Property of Tyrosine Molecularly Imprinted Polymer Prepared via Electron Beam Irradiation To realize the selective separation of L-tyrosine (L-Tyr) and avoid the drawbacks of traditional thermal polymerization, electron beam irradiation polymerization was developed for the fabrication of L-Tyr molecularly imprinted polymers (MIPs). Firstly, L-Tyr MIPs were prepared with methacrylic acid and ethylene glycol dimethacrylate and without an initiator. Then, the influence of absorbed dosage and temperature on the adsorption capacity of L-Tyr, as well as the thermodynamic behavior, were investigated. The maximum adsorption capacity of 10.96 mg/g for MIPs was obtained with an irradiation dosage of 340 kGy under 15 °C, and the <i>ΔH<sup>0</sup></i> and <i>ΔS<sup>0</sup></i> of the adsorption process are -99.79 kJ/mol and -0.31 kJ/mol·K, respectively. In addition, the effect of adsorption time on adsorption performance was evaluated under different initial concentrations, and the kinetic behavior was fitted with four different models. Finally, the recognition property of the obtained MIPs was investigated with L-Tyr and two analogues. The obtained MIPs have an imprinting factor of 5.1 and relatively high selective coefficients of 3.9 and 3.5 against L-tryptophan and L-phenylalanine, respectively. This work not only provided an L-Tyr MIP with high adsorption capacity and selectivity but also provided an effective and clean method for the synthesis of MIPs. Ethylene glycol dimethacrylate ; Adsorption ; Methacrylic acid ; Polymerization ; Molecularly imprinted polymer ; Materials science ; Selective adsorption ; Nuclear chemistry ; Chemistry ; Polymer ; Selectivity ; Chemical engineering ; Organic chemistry Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: Maisa Siddiq Abduh
Source: International Journal of Nanomedicine (article, 2023-10-01)
Field: Materials Science — Biomaterials

Anticancer Analysis of CD44 Targeted Cyclosporine Loaded Thiolated Chitosan Nanoformulations for Sustained Release in Triple-Negative Breast Cancer This novel formulation improved the long-term viability, effectiveness, and active targeting as an effective and potent therapeutic moiety against cancer. Chitosan ; Triple-negative breast cancer ; CD44 ; Breast cancer ; Cancer research ; Medicine ; Cancer ; Pharmacology ; Materials science ; Chemistry ; Internal medicine ; In vitro ; Biochemistry Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; RNA Interference and Gene Delivery
Authors: Qihui Wang | Minghui Huang | Ying Zhu | Jiexue Wang | Zihang He | Jun Liu | Kang Sun | Zhonghui Li | Guowei Deng
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Biomaterials

Polyaniline-modified halloysite nanotubes as high-efficiency adsorbents for removing of naproxen in the presence of different heavy metals In this work, novel adsorbent polyaniline-modified halloysite nanotubes (HNT@PA-2) were synthesized successfully by <i>in situ</i> polymerization to increase active adsorption sites. With the increase of the amount of aniline, the adsorption capacity of naproxen becomes higher. The optimal ratio of halloysite nanotubes to aniline was 1 : 2. The effects of adsorption conditions such as pH, mass of HNT@PA-2, time and initial concentration of naproxen were systematically researched. The optimum adsorption for naproxen was pH 9, mass 10 mg and contact time 4 h. The adsorption of naproxen conformed to the pseudo-first-order kinetic model, and the maximum adsorption capacity was 242.58 mg g<sup>-1</sup> at 318 K. In addition, the effects of ionic strength and different heavy metals also were studied. Higher ionic strength of the system could influence the adsorption of naproxen. The effects of Al<sup>3+</sup>, Pb<sup>2+</sup>, Zn<sup>2+</sup> and Co<sup>2+</sup> ions on the adsorption of naproxen could be ignored, while Cu<sup>2+</sup> and Fe<sup>3+</sup> ions inhibited the process. The mechanisms for naproxen adsorbed by the HNT@PA-2 were π-π interaction, hydrogen bonding and hydrophobic reaction. Therefore, the HNT@PA-2 could be used for the treatment of medical wastewater for removing naproxen. Halloysite ; Polyaniline ; Naproxen ; Adsorption ; Heavy metals ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Environmental chemistry ; Polymer ; Polymerization Clay minerals and soil interactions ; Pharmacological Effects and Toxicity Studies ; Layered Double Hydroxides Synthesis and Applications
Authors: Senar Aydın | Arzu Ulvi | Fatma Bedük | Mehmet Emin Aydın
Source: Water Air & Soil Pollution (article, 2023-06-01)
Field: Chemistry — Organic Chemistry

Efficient Removal of Analgesic and Anti-Inflammatory Drugs from Sewage Treatment Plant Effluents Using Magnetite Nanoparticles Synthesized Red Mud Chemistry ; Adsorption ; Naproxen ; Effluent ; Ketoprofen ; Chromatography ; Wastewater ; Diclofenac ; Ibuprofen ; Nuclear chemistry ; Mefenamic acid ; Organic chemistry ; Pharmacology ; Environmental engineering ; Medicine ; Environmental science Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Daniel Cosano | Dolores Esquivel | Francisco J. Romero‐Salguero | César Jiménez‐Sanchidrián | José Rafael Ruiz
Source: Langmuir (article, 2023-04-06)
Field: Materials Science — Materials Chemistry

Carboxymethylcellulose/Hydrotalcite Bionanocomposites as Paraben Sorbents In this work, we synthesized several bionanocomposites of hydrotalcites containing carboxymethylcellulose as interlayer anion (HT-CMC) to be used as sorbents for parabens, a family of emergent pollutants (specifically, for 4-methyl<i>-</i>, 4-propyl<i>-</i> and 4-benzylparaben). Bionanocomposites were obtained by ultrasound-assisted coprecipitation and characterized by X-ray diffraction analysis, fourier transform infrared and raman spectroscopies, elemental and thermogravimetric analysis, scanning and transmission electron microscopies and X-ray fluorescence. All materials proved to be efficient sorbents for parabens through a process conforming to a pseudo second-order kinetics. The experimental adsorption data fitted the Freundlich model very closely and were also highly correlated with the Temkin model. The effects of pH, adsorbate concentration, amount of sorbent and temperature on the adsorption process was evaluated, obtaining the best results for methylparaben adsorption at pH 7, 25 mg of adsorbent and 348 K. The sorbent, HT-CMC-3, showed the highest adsorption capacity (>70%) for methylparaben. Furthermore, a reusability study showed that the bionanocomposite is reusable after its regeneration with methanol. The sorbent still retained its adsorption capacity for up to 5 times with a little loss of efficiency (<5%). Methylparaben ; Thermogravimetric analysis ; Adsorption ; Hydrotalcite ; Coprecipitation ; Sorbent ; Freundlich equation ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Paraben ; Fourier transform infrared spectroscopy ; Materials science ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis