jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Subramaniyasharma Sivaraman | Saravanan Ramiah Shanmugam | V. Ponnusami | Ratheeshkumar Shanmugam | Arul Chan Basha | Noori M. Cata Saady
Source: Materials Research Express (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Effect of pretreatment type on the physico-chemical properties of activated carbons derived from an invasive weed Prosopis juliflora: potential applications Abstract This study investigates the effects of various pretreatment methods on the physico-chemical properties of activated carbons produced from the biochar of an invasive weed species, Prosopis juliflora . Utilizing a thermochemical conversion technique such as pyrolysis, followed by chemical and physical activation processes, we aimed to assess the functional characteristics of the resulting biochar for potential industrial applications. The pretreatments involved acidic (H 2 SO 4 , H 3 PO 4 , and ZnCl 2 ), basic (KOH and NH 4 OH) and oxidizing agents (H 2 O 2 ), and physical methods like air activation. Comprehensive characterization techniques, namely BET analysis, x-ray Photoelectron Spectroscopy (XPS), Ultimate Analysis, and pH pzc , were utilized to assess the influence of activation conditions. Principal component analysis was employed to elucidate the relationships between different activation methods and the physico-chemical properties of the activated carbons. Results from this study revealed that the choice of activation agent significantly influences the material’s structure and chemistry. The activation process of activated carbon (AC) is significantly influenced by temperature and the agent used. KOH-AC exhibited bulk oxygen content (5.96%) with a high bulk carbon content (91.73%), while Air-AC has a comparatively high bulk oxygen content (40.71%). The XPS data shows variations in carbon content and oxygen functional groups, influenced by the activation agent and temperature used during the process. The ranking of surface oxygen content was Air-AC (39.93%) &gt; H 2 O 2 -AC (22.77%) &gt; NH 4 OH-AC (17.61%). This study highlights the potential of Prosopis juliflora -derived biochar in diverse applications by tailoring its physico-chemical properties through specific activation processes, thereby also contributing to the upcycling of this invasive species. Prosopis juliflora ; Weed ; Activated carbon ; Chemistry ; Biology ; Agronomy ; Organic chemistry ; Adsorption Adsorption, diffusion, and thermodynamic properties of materials ; Thermal and Kinetic Analysis ; Inorganic and Organometallic Chemistry
Authors: Jakub Martinka | Lina Zhang | Yi-Fan Hou | Mikołaj Martyka | Jiřı́ Pittner | Mario Barbatti | Pavlo O. Dral
Source: The Journal of Physical Chemistry Letters (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH). There is, therefore, a strong incentive to machine learn NACs for accelerating simulations. However, this is challenging due to NACs' vectorial, double-valued character and the singularity near a conical intersection seam. For the first time, we design NAC-specific descriptors based on our domain expertise and show that they allow learning NACs with never-before-reported accuracy of <i>R</i><sup>2</sup> exceeding 0.99. The key to success is also our new ML phase-correction procedure. We demonstrate the efficiency and robustness of our approach on a prototypical example of fully ML-driven FSSH simulations of fulvene targeting the SA-2-CASSCF(6,6) electronic structure level. This ML-FSSH dynamics leads to an accurate description of S<sub>1</sub> decay while reducing error bars by allowing the execution of a large ensemble of trajectories. Our approach is generalizable to more states as we demonstrate for a three-state ML-FSSH simulation of methylenimmonium cation. Our implementations are available in open-source MLatom. Surface hopping ; Robustness (evolution) ; Conical intersection ; Coupling (piping) ; Singularity ; Key (lock) ; Intersection (aeronautics) Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Yuchen Wang | Xuan Zhang | Xue Zhao | Xiaodong Yang | Ming Yuan | Yan Zheng | Jijun Tang | Wen Liu | Jiaoxia Zhang | Long Lin
Source: Advanced Composites and Hybrid Materials (article, 2025-02-24)
Field: Materials Science — Polymers and Plastics

Excellent electrochemical performance based on covalently crosslinked chitosan hydrogel electrolytes induced structural stability against alkali Chitosan ; Covalent bond ; Electrochemistry ; Alkali metal ; Electrolyte ; Chemical engineering ; Materials science ; Polymer chemistry ; Chemistry ; Electrode ; Organic chemistry ; Physical chemistry ; Engineering Conducting polymers and applications ; Advanced battery technologies research ; Supercapacitor Materials and Fabrication
Authors: Jiashu Chen | Mingzhu Liu | Minghui Liu | Xinzhong Wang | Yiwen Su | Guangping Zheng
Source: npj Computational Materials (article, 2025-08-01)
Field: Materials Science — Materials Chemistry

Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening Power electronics (PEs) play a pivotal role in electrical energy conversion and regulation for applications spanning from consumer devices to industrial infrastructure. Wide-bandgap (WBG) semiconductors such as SiC, GaN, and Ga2O3 have emerged as high-performance materials in PEs. Nevertheless, the WBG materials have some limitations that there exists the proliferation of intrinsic defects, with prohibitively high fabrication costs. We identify next-generation PEs materials beyond SiC, GaN, and Ga2O3 based on a high-throughput computational methodology. A massive database affording 153,235 materials is screened by leveraging ab initio methods with the thorough evaluation of bandgap, electron mobility, thermal conductivity, and Baliga and Johnson figures of merit (BFOM and JFOM). The comprehensive and effective theoretical analysis identifies some promising candidates (B2O3, BeO, and BN) that possess high BFOM, JFOM, and lattice thermal conductivity. Our methodology could be extended to other application domains of electronics, simplifying the process of exploring new materials. Throughput ; Ab initio ; High-throughput screening ; Electronics ; Nanotechnology ; Power (physics) ; Materials science ; Ab initio quantum chemistry methods ; Computer science ; Chemistry ; Engineering ; Physics ; Electrical engineering ; Telecommunications ; Molecule ; Organic chemistry ; Quantum mechanics Machine Learning in Materials Science ; Semiconductor materials and devices ; Advancements in Battery Materials
Authors: Zakariae Darhi | Larbi El Farh | Ravindra Pandey
Source: Materials (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

First-Principles Study of the Heterostructure, ZnSb Bilayer/h-BN Monolayer for Thermoelectric Applications ZnSb is widely recognized as a promising thermoelectric material in its bulk form, and a ZnSb bilayer was recently synthesized from the bulk. In this study, we designed a vertical van der Waals heterostructure consisting of a ZnSb bilayer and an h-BN monolayer to investigate its electronic, elastic, transport, and thermoelectric properties. Based on density functional theory, the results show that the formation of this heterostructure significantly enhances electron mobility and reduces the bandgap compared to the ZnSb bilayer, thereby increasing its power factor. These findings highlight the potential of the h-BN monolayer-supported ZnSb bilayer heterostructure in thermoelectric applications, where maximizing energy conversion efficiency is essential. Bilayer ; Monolayer ; Thermoelectric effect ; Materials science ; Heterojunction ; Seebeck coefficient ; van der Waals force ; Density functional theory ; Condensed matter physics ; Optoelectronics ; Nanotechnology ; Chemistry ; Composite material ; Thermal conductivity ; Computational chemistry ; Physics ; Thermodynamics ; Membrane 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; MXene and MAX Phase Materials
Authors: Priyanka Jagtap | Meena Laad
Source: Discover Materials (article, 2025-09-30)
Field: Materials Science — Materials Chemistry

Strontium hexaferrite (SrFe12O19) for smart sensing: a review on synthesis strategies and functional applications SrFe12O19-based sensors face challenges related to synthesis control, structural stability, and performance optimization, which hinder their widespread application. The size, shape, crystallinity, and functional behaviour of SrFe12O19 particles are all modified by synthesis techniques, which directly affect sensor efficiency. Further, dopant inclusion (Co, Zn, Ni, and rare-earth elements) and nanostructuring are essential aspects that improve sensor stability, sensitivity, and selectivity; nevertheless, additional research is needed to determine their precise contributions. Several synthesis techniques, such as sol-gel, co-precipitation, hydrothermal, solid-state, and microwave-assisted processes, are critically examined in this review and connected to the structural and magnetic characteristics that control sensor performance. It also highlights recent developments in SrFe12O19-based gas, humidity, biosensors, and electromagnetic sensors while pointing out long-term stability and temperature sensitivity issues. Furthermore, optimization techniques, such as hybrid sensor designs, composite constructions, and material modifications, are investigated to improve reaction time and reliability. This review offers a thorough resource on the connection between synthesis techniques, material characteristics, and sensor efficiency for researchers working on next-generation ferrite-based sensors. Sensitivity (control systems) ; Dopant ; Nanosensor ; Composite number ; Soft sensor ; Resource (disambiguation) ; Intelligent sensor Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Magneto-Optical Properties and Applications
Authors: L. Reijnders
Source: Nanomaterials (review, 2025-07-14)
Field: Materials Science — Materials Chemistry

Is ‘Green’ Gold and Silver Nanoparticle Synthesis Environmentally Friendly? In scientific literature biosynthesis of gold and silver nanoparticles and synthesis of these nanoparticles using small organic molecules such as citrate have been called: 'green'. It has also been often stated that 'green' synthesis of gold and silver nanoparticle is environment(ally) friendly or ecofriendly. The characterization environment(ally) friendly or ecofriendly is commonly comparative. The comparison is between 'green' and 'chemical' synthesis. The few available comparative life cycle assessments addressing the environmental impacts of 'green synthesis' of Ag and Au nanoparticles, if compared with 'chemical' synthesis, strongly suggest that a 'green' synthesis should not be equated with being environment(ally) friendly or ecofriendly. The term 'green' for Au and Ag nanoparticles obtained by 'green' synthesis is a misnomer. There is a case for only using the terms ecofriendly or environment(ally) friendly for nanoparticle synthesis when there is a firm basis for such characterization in comprehensive comparative cradle-to-nanoparticle life cycle assessment, taking into account the uncertainties of outcomes. Environmentally friendly ; Silver nanoparticle ; Nanotechnology ; Colloidal gold ; Nanoparticle ; Materials science Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Beatrice Garetto | Ning Cao | Valeria Finelli | Erlend Aunan | Matteo Signorile | Unni Olsbye | Silvia Bordiga | Ainara Nova | Elisa Borfecchia
Source: The Journal of Physical Chemistry C (article, 2025-02-06)
Field: Chemistry — Inorganic Chemistry

Pinpointing Cu-Coordination Motifs in Bio-Inspired MOFs by Combining DFT-Assisted XAS Analysis and Multivariate Curve Resolution In recent years, X-ray absorption spectroscopy (XAS) has emerged as an essential technique for investigating the structure and composition of heterogeneous catalysts, providing valuable insights into the nature of active sites within these systems. However, the average nature of the XAS signal, inherently merged over all the absorber-containing species forming during in situ/operando experiments, often complicates the interpretation of the data. Nonetheless, advanced analysis methods have been developed to address this problem. In particular, herein we employed in situ XAS spectroscopy together with multivariate curve resolution-alternating least squares (MCR-ALS) and wavelet transform (WT) analysis to monitor the evolution of distinct Cu species in histidine-modified Cu-UiO-66 MOFs and to obtain detailed structural insights about the Cu sites. A novel approach adopted in this work was the application of density functional theory (DFT)-assisted extended X-ray absorption fine structure (EXAFS) fitting to quantitatively refine the local structure of the MCR-derived pure Cu species. This approach revealed the preferential redox activity of Cu<sup>II</sup> ions coordinated within the defective Zr clusters of the MOF, compared to Cu<sup>II</sup> ions bound to both the histidine molecule and the defective site during a standard redox reaction protocol. X-ray absorption spectroscopy ; Multivariate statistics ; Multivariate analysis ; Resolution (logic) ; Materials science ; Chemistry ; Nanotechnology ; Computational chemistry ; Computer science ; Physics ; Artificial intelligence ; Optics ; Absorption spectroscopy ; Machine learning Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Advanced Nanomaterials in Catalysis
Authors: Ahmed Yunus | Samuel Darko | Yongsheng Chen | Joe F. Bozeman
Source: RSC Sustainability (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Facile fabrication of magnetite (Fe<sub>3</sub>O<sub>4</sub>) nanoparticles by hydrothermal carbonization of waste iron supplements A sustainable hydrothermal carbonization route valorizes expired iron supplements into magnetite nanoparticles, offering low-energy nanomaterial fabrication for water treatment and other industrial applications. Hydrothermal carbonization ; Maghemite ; Magnetite ; Carbonization ; Magnetite Nanoparticles ; Hydrothermal circulation ; Nanoparticle ; Magnetic nanoparticles ; Chemical engineering ; Materials science ; Hydrothermal synthesis ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Metallurgy ; Organic chemistry ; Adsorption Nanomaterials for catalytic reactions ; Environmental remediation with nanomaterials ; Adsorption and biosorption for pollutant removal
Authors: Rasool Pelalak | Thanh Tuyen Pham Thi | Fereshteh Golestanifar | Mohammadreza Aallaei | Zahra Heidari
Source: Scientific Reports (article, 2025-07-01)
Field: Chemistry — Inorganic Chemistry

Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks Amid global environmental challenges, particularly air pollution caused by toxic and acidic gases like H<sub>2</sub>S, SO<sub>2</sub>, CO<sub>2</sub>, and NO<sub>2</sub>, public health is increasingly at risk. Metal-organic frameworks (MOFs), distinguished by their crystalline structure, high porosity, tunable pore size, and diverse functionalities, hold great promise for mitigating the capture of these harmful pollutants. In this study, molecular simulation calculations were conducted to investigate the adsorption and diffusion mechanisms of the toxic and acidic gases H<sub>2</sub>S, SO<sub>2</sub>, CO<sub>2</sub>, and NO<sub>2</sub> on the novel iron carboxylate (III) Metal-Organic Framework, MIL-100(Fe). The adsorption energy and total energy of the systems were calculated for each gas, with negative values indicating successful adsorption of the gas by MIL-100(Fe). The MIL-100(Fe)/H<sub>2</sub>S system exhibited the most negative total energy, indicating its superior stability among the studied gas-MOF systems. The highest adsorption energy value was observed for H<sub>2</sub>S gas at -49.28 kcal/mol, indicating a strong interaction between H₂S molecules and the MIL-100(Fe) framework. Additionally, gas permeability and diffusion coefficient calculations revealed a trend of H<sub>2</sub>S > CO<sub>2</sub> > NO<sub>2</sub> > SO<sub>2</sub>, with H<sub>2</sub>S exhibiting the highest diffusion coefficient of 7.71 Å²/ps, further supporting its stronger interaction with the MIL-100(Fe)'s adsorption sites. These molecular simulation calculations confirm that MIL-100(Fe) is highly effective at adsorbing toxic gases such as H<sub>2</sub>S, SO<sub>2</sub>, CO<sub>2</sub>, and NO<sub>2</sub>, highlighting its potential as a promising adsorbent for air purification applications. Adsorption ; Mechanism (biology) ; Metal-organic framework ; Molecular dynamics ; Metal ; Chemistry ; Chemical engineering ; Chemical physics ; Computational chemistry ; Physical chemistry ; Physics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Industrial Gas Emission Control ; Carbon Dioxide Capture Technologies
Authors: Masahiro Nomura | Sébastian Volz | Bing Cao | Zhiting Tian
Source: Applied Physics Letters (article, 2025-08-11)
Field: Materials Science — Materials Chemistry

Advances in thermal phonon engineering and thermal management Recent years have seen major developments in thermal management approaches for semiconductors and thermoelectric materials, which serve as critical technologies for achieving carbon neutrality. Modern electronic and optoelectronic devices require effective heat dissipation and thermal energy conversion to achieve better performance and maintain reliability and efficiency. In particular, as device dimensions continue to shrink to the nanoscale, conventional bulk thermal transport theories become inadequate, necessitating a deeper understanding of phonon transport mechanisms at interfaces, in nanostructures, and across heterogeneous systems. The field of phonon engineering has emerged through the convergence of several scientific disciplines: Theoretical modeling of phonon heat transport together with nanoscale thermal measurement methods, advanced materials development, and materials informatics approaches have driven the development of phonon engineering. The combination of multiple scientific disciplines has sped up advancements in our knowledge and ability to control thermal transport at micro- and nanoscale levels. Phonon ; Thermal management of electronic devices and systems ; Thermal ; Materials science ; Thermal engineering ; Condensed matter physics ; Engineering physics ; Thermodynamics ; Physics ; Mechanical engineering ; Engineering Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Jie Yang | Chunbiao Li | Qian Zhang | Zhihao Wu | Xin Zhang | Peiqiao Liu | Zuohua Liu | Changyuan Tao | Guocan Zheng | Yong Yang | Hanke Wei
Source: Scientific Reports (article, 2025-01-02)
Field: Chemistry — Electrochemistry

Chaos-enhanced manganese electrolysis: nodule suppression and improved efficiency using controllable chaotic electrical signals The control and industrial application of chaotic systems is a major obstacle limiting the diffusion of chaos theory. In this study, we proposed a novel, universally applicable methodology for constructing an offset boosting function for chaotic systems. By integrating this approach with traditional techniques, a four-dimensional chaotic system with two-dimensional offset boosting was developed and successfully implemented by a real chaotic circuit for manganese metal electrolysis, replacing conventional DC. It has been shown that the use of time-varying electricity facilitates the suppression of electrochemical oscillations, and inhibits the growth of spherical manganese nodules. An examination of current efficiency for different oscillations (period 1, period 2, chaos-a and chaos-b) and various current amplitudes has established that chaos-a electrical signals are most suitable for inhibiting the growth of manganese nodules. The Mn nodule area ratios can be reduced by 38% with a 5.83% increase in current efficiency, representing an energy consumption saving of 0.58 kWh/kg. This interdisciplinary approach holds promise for advancing the study of nonlinear dynamic behavior in electrochemical reaction processes and addressing critical challenges in various fields, such as energy dissipation, quality improvement of electrodeposited products, and regulation of by-product properties. Chaotic ; Computer science ; Electrolysis ; Offset (computer science) ; Manganese ; Control theory (sociology) ; Materials science ; Nonlinear system ; Biological system ; Energy consumption ; Electrode ; Physics ; Artificial intelligence ; Electrical engineering ; Engineering ; Control (management) Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research
Authors: Ting-Tao Cai | Yuxin Xu | Zhao Zhang | Shuai Zhang | Hai‐Hua Huang | Chengchao Hu
Source: Microstructures (article, 2025-04-27)
Field: Materials Science — Materials Chemistry

The application of phase-field method in magnetoelastic functional materials The phase-field method has become a powerful tool in materials science and engineering, providing a strong framework to understand phase transitions and microstructure evolution. By connecting atomic-scale phenomena to macroscopic behavior via mesoscale modeling, it has greatly enhanced our understanding of material processes. This paper presents micromagnetic microelastic phase-field modeling and explores recent applications of this approach in studying microstructural evolution and ultrasensitive magnetoelastic responses at phase boundaries in magnetoelastic functional materials, including magnetostrictive compounds and ferromagnetic shape memory alloys. The paper also discusses significant advances in phase-field modeling of magnetoelastic-electric coupling in multiferroic systems and magnetoelectric heterostructures. Finally, we identify key challenges and future directions for the phase-field method to advance the development of magnetoelastic functional materials. Field (mathematics) ; Phase (matter) ; Materials science ; Physics ; Mathematics Shape Memory Alloy Transformations ; Magnetic Properties and Applications ; Solidification and crystal growth phenomena