jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhen Ji | Zhiyi Li | Xiaojuan Dai | Lanyi Xiang | Yüe Zhao | Dongyang Wang | Xiao Zhang | Liyao Liu | Zhiyuan Han | Lixin Niu | Yuqiu Di | Ye Zou | Chong‐an Di | Daoben Zhu
Source: JACS Au (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Photoexcitation-Assisted Molecular Doping for High-Performance Polymeric Thermoelectric Materials Molecular doping plays a crucial role in modulating the performance of polymeric semiconductor (PSC) materials and devices. Despite the development of numerous molecular dopants and doping methods over the past few decades, achieving highly efficient doping of PSCs remains challenging, primarily because of the inadequate matching of frontier energy levels between the host polymers and the dopants, which is critical for facilitating charge transfer. In this work, we introduce a novel doping method termed photoexcitation-assisted molecular doping (PE-MD), capable of transcending limitations imposed by energy level disparities through the mediation of efficient photoinduced electron transfer between polymers and dopants. This approach significantly amplifies the electrical conductivity of the PDPP4T polymer, increasing it by more than 4 orders of magnitude to a maximum value of 349.67 S cm<sup>-1</sup>. Given that only the irradiated region experiences a substantial increase in doping level, the PE-MD process facilitates the photoresist-free and precise patterning of doped polymers at a resolution down to 1 μm. Furthermore, the enhanced electrical conductivity of the photoexcitation-assisted molecularly doped PDPP4T film promotes efficient thermoelectric conversion, yielding an impressive initial power factor of 226.1 μW m<sup>-1</sup> K<sup>-2</sup> and a figure-of-merit (<i>ZT</i>) of 0.18, accompanied by improved thermal and ambient stability. The PE-MD strategy not only remarkably elevates the doping level of PSCs toward efficient thermoelectric conversion but also preserves the easy processability of flexible and integrated devices. Photoexcitation ; Doping ; Materials science ; Dopant ; Optoelectronics ; Nanotechnology ; Thermoelectric effect ; Thermoelectric materials ; Thermal conductivity ; Excited state ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Organic Electronics and Photovoltaics ; Conducting polymers and applications
Authors: John R. Lake | Simon Rufer | Jim James | Nathan Pruyne | Aristana Scourtas | Marcus Schwarting | Aadit Ambadkar | Ian Foster | Ben Blaiszik | Kripa K. Varanasi
Source: Nanoscale (article, 2024-10-08)
Field: Chemistry — Electrochemistry

Machine learning-guided discovery of gas evolving electrode bubble inactivation The adverse effects of electrochemical bubbles on the performance of gas-evolving electrodes are well known, but studies on the degree of adhered bubble-caused inactivation, and how inactivation changes during bubble evolution are limited. We study electrode inactivation caused by oxygen evolution while using surface engineering to control bubble formation. We find that the inactivation of the entire projected area, as is currently believed, is a poor approximation which leads to non-physical results. Using a machine learning-based image-based bubble detection method to analyze large quantities of experimental data, we show that bubble impacts are small for surface engineered electrodes which promote high bubble projected areas while maintaining low direct bubble contact. We thus propose a simple methodology for more accurately estimating the true extent of bubble inactivation, which is closer to the area which is directly in contact with the bubbles. Electrode ; Bubble ; Gas bubble ; Interrogation ; Materials science ; Simple (philosophy) ; Nanotechnology ; Computer science ; Chemistry ; Mechanics ; Physics ; Physical chemistry Electrochemical Analysis and Applications ; Gas Sensing Nanomaterials and Sensors ; Advanced Chemical Sensor Technologies
Authors: Panagiotis D. Kolokathis | Dimitrios Zouraris | Evangelos Voyiatzis | Nikolaos K. Sidiropoulos | Andreas Tsoumanis | Georgia Melagraki | Kaido Tämm | Iseult Lynch | Antreas Afantitis
Source: Computational and Structural Biotechnology Journal (article, 2024-05-25)
Field: Materials Science — Materials Chemistry

NanoConstruct: A web application builder of ellipsoidal nanoparticles for the investigation of their crystal growth, stability, and the calculation of atomistic descriptors NanoConstruct is a state-of-the-art computational tool that enables a) the digital construction of ellipsoidal neutral energy minimized nanoparticles (NPs) in vacuum through its graphical user-friendly interface, and b) the calculation of NPs atomistic descriptors. It allows the user to select NP's shape and size by inserting its ellipsoidal axes and rotation angle while the NP material is selected by uploading its Crystallography Information File (CIF). To investigate the stability of materials not yet synthesised, NanoConstruct allows the substitution of the chemical elements of an already synthesized material with chemical elements that belong into the same group and neighbouring rows of the periodic table. The process is divided into three stages: 1) digital construction of the unit cell, 2) digital construction of NP using geometry rules and keeping its stoichiometry and 3) energy minimization of the geometrically constructed NP and calculation of its atomistic descriptors. In this study, NanoConstruct was applied for the investigation of the crystal growth of Zirconia (ZrO<sub>2</sub>) NPs when in the rutile form. The most stable configuration and the crystal growth route were identified, showing a preferential direction for the crystal growth of ZrO<sub>2</sub> in its rutile form. NanoConstruct is freely available through the Enalos Cloud Platform (https://enaloscloud.novamechanics.com/riskgone/nanoconstruct/). Nanoparticle ; Stability (learning theory) ; Ellipsoid ; Crystal (programming language) ; Nanotechnology ; Materials science ; Chemistry ; Computer science ; Computational science ; Physics ; Machine learning ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Javiera Cabezas-Escares | Nicolás F. Barrera | Robert H. Lavroff | Anastassia N. Alexandrova | Carlos Cárdenas | Francisco Muñoz
Source: Physical review. B./Physical review. B (article, 2024-04-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electronic structure and vibrational stability of copper-substituted lead apatite LK-99 Two recent preprints [Lee et al., arXiv:2307.12008 and Lee et al., arXiv:2307.12037] have received attention because they claim experimental evidence that a Cu-substituted apatite material (dubbed LK-99) exhibits superconductivity at room temperature and pressure. If this proves to be true, LK-99 will be a holy grail of superconductors. In this work, we use density functional theory $+$ $U$ calculations to elucidate some key features of the electronic structure of LK-99. We find two different phases of this material: (i) a hexagonal lattice featuring metallic half-filled and spin-split bands, nesting of the Fermi surface, and a remarkably large electron-phonon coupling that is vibrationally unstable and (ii) a triclinic lattice, with the Cu and surrounding O distorted. This lattice is vibrationally stable, and its bands correspond to an insulator. In a crystal, the Cu atoms should oscillate between equivalent triclinic positions, with an average close to the hexagonal positions. We discuss the electronic structure expected from these fluctuations and whether it is compatible with superconductivity. Triclinic crystal system ; Superconductivity ; Fermi surface ; Condensed matter physics ; Crystal structure ; Electronic structure ; Lattice (music) ; Density functional theory ; Materials science ; Physics ; Crystallography ; Chemistry ; Quantum mechanics Iron-based superconductors research ; Superconductivity in MgB2 and Alloys ; Physics of Superconductivity and Magnetism
Authors: Jeremiah Thomas | Sesha Sai Behara | Anton Van der Ven
Source: Chemistry of Materials (article, 2024-08-30)
Field: Materials Science — General Materials Science

Thermodynamic and Kinetic Properties of the Lithium–Silver System A carbon-silver anode has recently been shown to suppress dendrite formation in all-solid-state lithium-ion batteries. The role that silver plays in enabling the reversible deposition and stripping of lithium remains unknown. Furthermore, very little is known about the thermodynamic and kinetic properties of Li <sub><i>x</i></sub> Ag<sub>1-<i>x</i></sub> alloys. Here, we report on an in-depth first-principles study of phase stability and diffusion mechanisms in the Li-Ag alloy system. We identify two new intermetallic phases that are predicted to be stable in Li-rich Li <sub><i>x</i></sub> Ag<sub>1-<i>x</i></sub> alloys with stoichiometries of Li<sub>3</sub>Ag and Li<sub>11</sub>Ag<sub>2</sub>. Our calculations show that the peculiar and highly anharmonic energy surface of pure Li along the Bain and Burgers paths persists upon the addition of Ag to BCC Li. This has important implications for room-temperature phase stability and mechanical properties. We have also performed a systematic study of diffusion mechanisms in the Li <sub><i>x</i></sub> Ag<sub>1-<i>x</i></sub> alloy system as a function of alloy concentration <i>x</i>. Diffusion in alloys and intermetallics is mediated by vacancies. High vacancy formation energies are predicted in the Li <sub><i>x</i></sub> Ag<sub>1-<i>x</i></sub> alloy, especially in Ag-rich FCC solid solutions. Complex diffusion mechanisms are identified in the B2 and γ-brass intermetallic phases that include two-atom hops and second-nearest neighbor hops. The migration barriers are found to decrease with increasing Li concentration, with predictions of exceptionally low migration barriers of 0.1 eV in the D0<sub>3</sub> Li<sub>3</sub>Ag phase. Lithium (medication) ; Kinetic energy ; Materials science ; Thermodynamics ; Chemical engineering ; Chemistry ; Physics ; Engineering Metallurgical and Alloy Processes ; Thermodynamic and Structural Properties of Metals and Alloys ; Molten salt chemistry and electrochemical processes
Authors: Rui Qiao | Jinyan Wang | Hongyin Hu | Shuanglong Lu
Source: Molecules (article, 2024-05-30)
Field: Materials Science — Materials Chemistry

Covalent Organic Frameworks Based Electrocatalysts for Two-Electron Oxygen Reduction Reaction: Design Principles, Recent Advances, and Perspective Hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) is an environmentally friendly oxidant with a wide range of applications, and the two-electron pathway (2e<sup>-</sup>) of the oxygen reduction reaction (ORR) for H<sub>2</sub>O<sub>2</sub> production has attracted much attention due to its eco-friendly nature and operational simplicity in contrast to the conventional anthraquinone process. The challenge is to design electrocatalysts with high activity and selectivity and to understand their structure-activity relationship and catalytic mechanism in the ORR process. Covalent organic frameworks (COFs) provide an efficient template for the construction of highly efficient electrocatalysts due to their designable structure, excellent stability, and controllable porosity. This review firstly outlines the design principles of COFs, including the selection of metallic and nonmetallic active sites, the modulation of the electronic structure of the active sites, and the dimensionality modulation of the COFs, to provide guidance for improving the production performance of H<sub>2</sub>O<sub>2</sub>. Subsequently, representative results are summarized in terms of both metallic and metal-free sites to follow the latest progress. Moreover, the challenges and perspectives of 2e<sup>-</sup> ORR electrocatalysts based on COFs are discussed. Oxygen reduction reaction ; Perspective (graphical) ; Covalent bond ; Oxygen reduction ; Chemistry ; Reduction (mathematics) ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Electrochemistry ; Computer science ; Electrode ; Organic chemistry ; Physical chemistry Covalent Organic Framework Applications ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Bo Chen | Sen Ma | Sachin Kumar | Zhitong Yao | Wanqi Feng | Jianbo Zhao | Xu Zhang | Di Cai | Hui Cao | I. J. Watson
Source: Carbon Resources Conversion (article, 2024-01-26)
Field: Materials Science — Biomaterials

Pyrolysis behaviour and kinetic analysis of waste polylactic acid composite reinforced with reed straw processing residue The lignocellulose reinforced composites are commonly used sustainable materials with good mechanical and physical properties. Aiming to properly dispose and recover the potential value of discarded lignocellulose reinforced composites, the pyrolysis behaviour and kinetics of reed straw processing residual/polylactic acid (RSPR/PLA) composites, a typical 3D printing material, was investigated. Based on the TG-FTIR results, the synergistic effects between RSPR and PLA during the pyrolysis process were clarified. Compared with the FTIR spectra of PLA, the absorption peaks of CO and CO2 disappear in the FTIR spectra of RSPR/PLA composite, which indicates RSPR provides additional free radicals for the free radical reaction of PLA, and further promoting the decomposition. The apparent activation energy of the RSPR/PLA composite pyrolysis was calculated by two iso-conversional methods including Flynn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS). The average Ea of the RSPR/PLA composite (122.6 kJ mol-1 (FWO) and 117.9 kJ mol-1 (KAS)) was lower than that of solo pyrolysis of RSPR (138.5 kJ mol-1 (FWO) and 135.4 kJ mol-1 (KAS)) and the pure PLA (197.0 kJ mol-1 (FWO) and 196.6 kJ mol-1 (KAS)). The master plot method results suggested the pyrolysis of RSPR/PLA composite followed the one-dimensional (D1) diffusion model. This work provides an environmentally friendly strategy to effective thermo-chemical upgrading of the value of discarded lignocellulose reinforced composite material. Polylactic acid ; Pyrolysis ; Materials science ; Composite number ; Fourier transform infrared spectroscopy ; Activation energy ; Composite material ; Straw ; Chemical engineering ; Organic chemistry ; Polymer ; Chemistry biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Microplastics and Plastic Pollution
Authors: Sofiene Achour | Zied Hosni
Source: The Canadian Journal of Chemical Engineering (article, 2024-10-02)
Field: Chemistry — Inorganic Chemistry

<scp>ML</scp> ‐driven models for predicting <scp> CO <sub>2</sub> </scp> uptake in metal–organic frameworks ( <scp>MOFs</scp> ) Abstract This study advances the discourse on the application of machine learning (ML) algorithms for the predictive analysis of CO 2 uptake in metal–organic frameworks (MOFs), with a nuanced focus on the CATBoost model's capability to navigate the complexities inherent in MOFs' heterogeneous landscape. Building upon and extending the comparative analysis, our investigation underscores the CATBoost model's remarkable prediction robustness, characterized by a significant reduction in root mean square error (RMSE) and an enhanced R‐squared (R 2 ) value, thereby affirming its superior accuracy and reliability in forecasting CO 2 adsorption. A pivotal aspect of our research is the integration of SHapley Additive exPlanations (SHAP) values for a detailed assessment of feature importance, which not only corroborated ‘pressure’ and ‘surface area’ as pivotal determinants of CO 2 uptake but also illuminated the model's advanced analytical capabilities in handling categorical features and mitigating overfitting, even within a dataset marked by intricate and non‐linear patterns. Our quantitative and conceptual analysis, showcasing up to a 15% improvement in RMSE over previous models, reveals the CATBoost model's unparalleled efficiency in discerning the multifaceted interplay of factors influencing CO 2 adsorption. This is crucial for the strategic engineering of MOFs with optimized properties. Beyond ‘pressure’ and ‘surface area’, our SHAP analysis highlighted other descriptors with substantial values, elucidating their contributions to CO 2 uptake and providing invaluable insights for the MOF design process. Chemistry ; Metal-organic framework ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Covalent Organic Framework Applications
Authors: Abdullah M. Abudayyeh | Lila A. M. Mahmoud | Valeska P. Ting | Sanjit Nayak
Source: ACS Omega (review, 2024-11-19)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks (MOFs) and Their Composites for Oil/Water Separation Contamination of water by oil-based pollutants is a major environmental problem because of its harmful impact on human life, marine life, and the environment. As a result, a wide range of materials are being investigated for the effective separation of oil from water. Among these materials, metal-organic frameworks (MOFs) and their composites have emerged as excellent candidates due to their ultraporous structures with high surface areas that can be engineered to achieve high selectivity for one of the phases in an oil/water mixture for efficient water filtration. However, the often nanocrystalline/microcrystalline form of MOFs combined with challenges of processability and poor stability in water has largely limited their use in industrial and environmental applications. Hence, considerable efforts have recently been made to improve the performance and stability of MOFs by introducing hydrophobic functional groups into the organic linkers and fabricating polymer-MOF composites to increase their stability and recyclability. In addition, the use of biobased or biodegradable MOF composites can be particularly useful for applications in natural environments. This Review presents recent advances in the field of hydrophobic MOFs and MOF-based composites studied for the separation of oil from oil/water mixtures, with an account of future challenges in this area. Metal-organic framework ; Materials science ; Composite material ; Separation (statistics) ; Metal ; Chemistry ; Adsorption ; Organic chemistry ; Metallurgy ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Membrane Separation Technologies
Authors: Yuxin Kang | Shufang Yan | Zhan‐Lin Li | Zhigang Wang | Ao Yang | Wen Ma | Weidong Chen | Yinhui Qu
Source: Coatings (article, 2024-02-23)
Field: Materials Science — Biomaterials

Influence of Anodic Oxidation on the Organizational Structure and Corrosion Resistance of Oxide Film on AZ31B Magnesium Alloy Magnesium alloys, notably AZ31B, hold promise for lightweight structural applications in the aerospace, automotive, and biomedical sectors due to their excellent strength-to-weight ratios. The broad adoption of these alloys, however, is hindered by their inherent susceptibility to corrosion, reducing durability and functional integrity in corrosive environments. This study explores anodic oxidation as a viable surface treatment to improve the corrosion resistance of the AZ31B magnesium alloy. Focusing on the impact of oxidation voltage on the oxide film’s structural and electrochemical properties, we aim to optimize these characteristics to enhance the alloy’s utility and lifespan significantly. Through detailed analysis of surface and cross-sectional morphologies, film thickness, phase composition, and corrosion resistance, we identify an optimal oxidation voltage of 17.5 V that notably improves the oxide film’s density and corrosion resistance. Through this research, we contribute to the ongoing efforts to overcome the corrosion vulnerability of magnesium alloys, thereby unlocking their full potential in contributing to more sustainable and efficient technological advancements. Corrosion ; Materials science ; Magnesium alloy ; Magnesium ; Anodic oxidation ; Alloy ; Metallurgy ; Oxide ; Anode ; Chemistry ; Electrode Magnesium Alloys: Properties and Applications ; Corrosion Behavior and Inhibition ; Anodic Oxide Films and Nanostructures
Authors: Shunsuke Tanaka | Kojiro Fuku | Naoki Ikenaga | Maha Sharaf | Keizo Nakagawa
Source: Compounds (article, 2024-02-02)
Field: Chemistry — Inorganic Chemistry

Recent Progress and Challenges in the Field of Metal–Organic Framework-Based Membranes for Gas Separation Metal–organic frameworks (MOFs) represent the largest class of materials among crystalline porous materials ever developed, and have attracted attention as core materials for separation technology. Their extremely uniform pore aperture and nearly unlimited structural and chemical characteristics have attracted great interest and promise for applying MOFs to adsorptive and membrane-based separations. This paper reviews the recent research into and development of MOF membranes for gas separation. Strategies for polycrystalline membranes and mixed-matrix membranes are discussed, with a focus on separation systems involving hydrocarbon separation, CO2 capture, and H2 purification. Challenges to and opportunities for the industrial deployment of MOF membranes are also discussed, providing guidance for the design and fabrication of future high-performance membranes. The contributions of the underlying mechanism to separation performance and adopted strategies and membrane-processing technologies for breaking the selectivity/permeability trade-off are discussed. Membrane ; Gas separation ; Materials science ; Membrane technology ; Nanotechnology ; Metal-organic framework ; Porosity ; Process engineering ; Chemical engineering ; Engineering ; Chemistry ; Organic chemistry ; Composite material ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Lier Deng | Manli Guo | Yijun Deng | Ying Pan | Xiaoxiong Wang | Govindhan Maduraiveeran | Jianqiang Liu | Chengyu Lu
Source: Pharmaceutics (article, 2024-06-11)
Field: Materials Science — Materials Chemistry

MOF-Based Platform for Kidney Diseases: Advances, Challenges, and Prospects Kidney diseases are important diseases that affect human health worldwide. According to the 2020 World Health Organization (WHO) report, kidney diseases have become the top 10 causes of death. Strengthening the prevention, primary diagnosis, and action of kidney-related diseases is of great significance in maintaining human health and improving the quality of life. It is increasingly challenging to address clinical needs with the present technologies for diagnosing and treating renal illness. Fortunately, metal-organic frameworks (MOFs) have shown great promise in the diagnosis and treatment of kidney diseases. This review summarizes the research progress of MOFs in the diagnosis and treatment of renal disease in recent years. Firstly, we introduce the basic structure and properties of MOFs. Secondly, we focus on the utilization of MOFs in the diagnosis and treatment of kidney diseases. In the diagnosis of kidney disease, MOFs are usually designed as biosensors to detect biomarkers related to kidney disease. In the treatment of kidney disease, MOFs can not only be used as an effective adsorbent for uremic toxins during hemodialysis but also as a precise treatment of intelligent drug delivery carriers. They can also be combined with nano-chelation technology to solve the problem of the imbalance of trace elements in kidney disease. Finally, we describe the current challenges and prospects of MOFs in the diagnosis and treatment of kidney diseases. Intensive care medicine ; Kidney disease ; Medicine ; Disease ; Kidney ; Kidney disorder ; Acute kidney injury ; Pathology ; Internal medicine Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Nanocluster Synthesis and Applications