jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sandip Thakur | Ashutosh Giri
Source: Small (article, 2024-04-03)
Field: Materials Science — Materials Chemistry

Pushing the Limits of Heat Conduction in Covalent Organic Frameworks Through High‐Throughput Screening of Their Thermal Conductivity Tailor-made materials featuring large tunability in their thermal transport properties are highly sought-after for diverse applications. However, achieving `user-defined' thermal transport in a single class of material system with tunability across a wide range of thermal conductivity values requires a thorough understanding of the structure-property relationships, which has proven to be challenging. Herein, large-scale computational screening of covalent organic frameworks (COFs) for thermal conductivity is performed, providing a comprehensive understanding of their structure-property relationships by leveraging systematic atomistic simulations of 10,750 COFs with 651 distinct organic linkers. Through the data-driven approach, it is shown that by strategic modulation of their chemical and structural features, the thermal conductivity can be tuned from ultralow (≈0.02 W m<sup>-1</sup> K<sup>-1</sup>) to exceptionally high (≈50 W m<sup>-1</sup> K<sup>-1</sup>) values. It is revealed that achieving high thermal conductivity in COFs requires their assembly through carbon-carbon linkages with densities greater than 500 kg m<sup>-3</sup>, nominal void fractions (in the range of ≈0.6-0.9) and highly aligned polymeric chains along the heat flow direction. Following these criteria, it is shown that these flexible polymeric materials can possess exceptionally high thermal conductivities, on par with several fully dense inorganic materials. As such, the work reveals that COFs mark a new regime of materials design that combines high thermal conductivities with low densities. Thermal conductivity ; Materials science ; Thermal conduction ; Thermal ; Nanotechnology ; Work (physics) ; Covalent bond ; Thermal diffusivity ; Composite material ; Thermodynamics ; Chemistry ; Organic chemistry ; Physics Covalent Organic Framework Applications ; Thermal properties of materials ; Membrane Separation and Gas Transport
Authors: Orkid Coskuner‐Weber
Source: International Journal of Biological Macromolecules (article, 2024-07-11)
Field: Chemistry — Spectroscopy

Structures prediction and replica exchange molecular dynamics simulations of α-synuclein: A case study for intrinsically disordered proteins Replica ; Molecular dynamics ; Statistical physics ; Intrinsically disordered proteins ; Dynamics (music) ; Chemical physics ; Physics ; Chemistry ; Biophysics ; Computational chemistry ; Biology ; Geography Advanced NMR Techniques and Applications ; Protein Structure and Dynamics ; Advanced MRI Techniques and Applications
Authors: Qichuan Hu | Weiwei Meng | Keyu Li | Cheng Yang | Xiong Huang | Kejian Song | Mingzhu Long | Xinfeng Liu | Guofu Zhou | Bo Wu
Source: Nano Letters (article, 2024-05-24)
Field: Materials Science — Materials Chemistry

Glass Disorder Modulated Luminescence in Zero-Dimensional Antimony-Chloride Coplanar Dimers for Optical Anti-counterfeiting Zero-dimensional metal halides have received wide attention due to their structural diversity, strong quantum confinement, and associated excellent photoluminescence properties. A reversible and tunable luminescence would be desirable for applications such as anti-counterfeiting, information encryption, and artificial intelligence. Yet, these materials are underexplored, with little known about their luminescence tuning mechanisms. Here we report a pyramidal coplanar dimer, (TBA)Sb<sub>2</sub>Cl<sub>7</sub> (TBA = tetrabutylammonium), showing broadband emission wavelength tuning (585-650 nm) by simple thermal treatment. We attribute the broad color change to structural disorder induced by varying the heat treatment temperatures. Increasing the heating temperature transitions the material from long-range ordered crystalline phase to highly disordered glassy phase. The latter exhibits stronger electron-phonon coupling, enhancing the self-trapped exciton emission efficiency. The work provides a new material platform for manifold optical anti-counterfeiting applications and sheds light on the emission color tuning mechanisms for further design of stimuli-responsive materials. Luminescence ; Antimony ; Materials science ; Chloride ; Photoluminescence ; Optoelectronics ; Zero (linguistics) ; Photochemistry ; Chemistry ; Metallurgy Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Renchi Gao | Tianxing Xu | Zhao Wang | Hong‐Xia Ren | G. Zhang | Yang Zhao | Andy Tay | Yang‐Bao Miao
Source: Advanced Functional Materials (article, 2024-07-11)
Field: Chemistry — Inorganic Chemistry

Charting a Path to Tumor Therapy: Mastery of Luminescent Metal–Organic Frameworks for Precise Spatiotemporal Control Abstract The field of drug delivery has significantly advanced tumor therapy, yet challenges such as the predictability of treatment outcomes and the real‐time monitoring of tumor progression, such as recurrence or metastasis. Luminescent metal–organic frameworks (L‐MOFs) are a promising solution to overcome these issues. This review offers a comprehensive exploration of the design and synthesis of L‐MOFs, presenting their crucial optical properties. The review highlights the pivotal role of L‐MOFs in enabling precision medicine for tumor treatment driven by their performance. Through strategically harnessing light‐manipulated metal–organic frameworks (MOFs), real‐time therapeutic monitoring and precise spatiotemporal control in tumor treatment can be achieved. Moreover, this review meticulously examines the influence of photomanipulating MOFs on in situ drug synthesis, introducing the catalytic role in light‐manipulated gas therapy. Additionally, the role of L‐MOFs as gene therapy vectors that utilize light to trigger gene expression responses is also comprehensively explored in the article, aiming to highlight their role in enabling tumor therapy through gene therapy. The review concludes by proposing an artificial intelligence (AI)‐mediated blueprint for tumor treatment with L‐MOFs, aiming to pave the way for innovative approaches through light manipulation. Materials science ; Metal-organic framework ; Luminescence ; Path (computing) ; Nanotechnology ; Control (management) ; Optoelectronics ; Artificial intelligence ; Computer science ; Physical chemistry ; Computer network Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: M. Elangovan | Kulbhushan Sharma | Haitham A. Mahmoud | Ashish Sachdeva | Sinthuran Jegatheeswaran
Source: AEU - International Journal of Electronics and Communications (article, 2024-03-30)
Field: Materials Science — Materials Chemistry

Design of power efficient and reliable hybrid inverter approach based 11 T SRAM design using GNRFET technology Static random-access memory ; Noise margin ; Transistor ; Inverter ; CMOS ; Noise (video) ; Electronic engineering ; Computer science ; Power (physics) ; Electrical engineering ; Engineering ; Voltage ; Physics ; Artificial intelligence Graphene research and applications ; Advanced Memory and Neural Computing ; Advancements in Semiconductor Devices and Circuit Design
Authors: John E. Sader | Alfredo Gomez | Adam P. Neumann | Adrian D. Nunn | M. L. Roukes
Source: Nature Communications (article, 2024-10-22)
Field: Chemistry — Spectroscopy

Data-driven fingerprint nanoelectromechanical mass spectrometry Fingerprint analysis is a ubiquitous tool for pattern recognition with applications spanning from geolocation and DNA analysis to facial recognition and forensic identification. Central to its utility is the ability to provide accurate identification without an a priori mathematical model for the pattern. We report a data-driven fingerprint approach for nanoelectromechanical systems mass spectrometry that enables mass measurements of particles and molecules using complex, uncharacterized nanoelectromechanical devices of arbitrary specification. Nanoelectromechanical systems mass spectrometry is based on the frequency shifts of the nanoelectromechanical device vibrational modes that are induced by analyte adsorption. The sequence of frequency shifts constitutes a fingerprint of this adsorption, which is directly amenable to pattern matching. Two current requirements of nanoelectromechanical-based mass spectrometry are: (1) a priori knowledge or measurement of the device mode-shapes, and (2) a mode-shape-based model that connects the induced modal frequency shifts to mass adsorption. This may not be possible for advanced nanoelectromechanical devices with three-dimensional mode-shapes and nanometer-sized features. The advance reported here eliminates this impediment, thereby allowing device designs of arbitrary specification and size to be employed. This enables the use of advanced nanoelectromechanical devices with complex vibrational modes, which offer unprecedented prospects for attaining the ultimate detection limits of nanoelectromechanical mass spectrometry. Mass spectrometry ; Fingerprint (computing) ; Chemistry ; Nanotechnology ; Computational biology ; Computer science ; Chromatography ; Materials science ; Artificial intelligence ; Biology Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Force Microscopy Techniques and Applications
Authors: Martina Zuñiga Delgado | Francisca L. Aranda | Fabian Hernández-Tenorio | Karla A. Garrido‐Miranda | Manuel Meléndrez | Daniel A. Palacio
Source: Polymers (article, 2024-05-18)
Field: Materials Science — Biomaterials

Polyelectrolytes for Environmental, Agricultural, and Medical Applications In recent decades, polyelectrolytes (PELs) have attracted significant interest owing to a surge in research dedicated to the development of new technologies and applications at the biological level. Polyelectrolytes are macromolecules of which a substantial portion of the constituent units contains ionizable or ionic groups. These macromolecules demonstrate varied behaviors across different pH ranges, ionic strengths, and concentrations, making them fascinating subjects within the scientific community. The aim of this review is to present a comprehensive survey of the progress in the application studies of polyelectrolytes and their derivatives in various fields that are vital for the advancement, conservation, and technological progress of the planet, including agriculture, environmental science, and medicine. Through this bibliographic review, we seek to highlight the significance of these materials and their extensive range of applications in modern times. Polyelectrolyte ; Nanotechnology ; Agriculture ; Biochemical engineering ; Chemistry ; Engineering ; Materials science ; Ecology ; Biology ; Organic chemistry Nanocomposite Films for Food Packaging ; Polymer-Based Agricultural Enhancements ; Electrospun Nanofibers in Biomedical Applications
Authors: Nishant V. Giridhar | Douglas A. Allan | Mingrui Li | Stephen E. Zitney | Lorenz T. Biegler | Debangsu Bhattacharyya
Source: Energy Conversion and Management (article, 2024-08-27)
Field: Materials Science — Materials Chemistry

Optimal operation of solid-oxide electrolysis cells considering long-term chemical degradation Electrolysis ; Term (time) ; Degradation (telecommunications) ; Oxide ; Materials science ; Chemical engineering ; Environmental science ; Chemistry ; Process engineering ; Waste management ; Engineering ; Electrical engineering ; Metallurgy ; Physics ; Electrolyte ; Electrode Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Molten salt chemistry and electrochemical processes
Authors: Harold E. Rebellon | Oscar F. Posada Henao | Elkin I. Gutiérrez Velásquez | Andrés Amell | Henry A. Colorado
Source: Engineered Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Thermoelectric Modules: Applications and Opportunities in Building Environments for Sustainable Energy Generation: From Biomass, Municipal Waste, and Other Sources In the constant search for alternative energy sources, thermoelectric modules have emerged as a crucial technology for power generation.This study provides a comprehensive review of their applications in building and solid waste areas, sectors that have become increasingly important.Despite their lower efficiency, thermoelectric modules are very useful for capturing and converting waste heat from waste gas decomposition into valuable energy sources.This study is structured into five categories: power generation, sustainable building practices, heating and cooling systems, software simulations, and hybrid systems.Ultimately, this research analyzes the opportunities and Thermoelectric effect ; Sustainable energy ; Waste heat ; Waste management ; Electricity generation ; Biomass (ecology) ; Municipal solid waste ; Thermoelectric materials ; Process engineering ; Waste heat recovery unit ; Environmental economics ; Waste-to-energy ; Thermoelectric generator ; Environmental science ; Power (physics) ; Engineering ; Renewable energy ; Mechanical engineering ; Heat exchanger ; Electrical engineering Advanced Thermoelectric Materials and Devices ; Environmental Education and Sustainability ; Thermal Radiation and Cooling Technologies
Authors: Wessam S. Omara | Samir A. Abdel‐Latif | Hassan Mohamed El-Said Azzazy | Nora S. Abdel‐Kader
Source: Applied Organometallic Chemistry (article, 2024-03-15)
Field: Materials Science — Polymers and Plastics

Exploring Polyaniline Nanofilaments for Enhanced Optical Recognition of Lead in Water: An Integrated Approach of Experimental and Theoretical Studies In this study, the behavior of lead adsorbed onto polyaniline composite was examined theoretically with the DFT method and experimentally using spectrophotometry. The synthesis and characterization of polyaniline nanofilaments (PANI) were executed. Density functional theory and Becke's three‐parameter exchange functional approach were employed for quantum mechanical calculations of geometry and energy. The 6.311G** basis set and the Lee‐Yang‐Parr correlation functional method (B3LYP/DFT) were used in a water solution environment to complement the experimental data. Experimental results were visualized using 3D molecular electrostatic potential maps (MEP), which aided in the determination and explanation of various properties, including mean polarizability, total static dipole moment, anisotropy of polarizability, and mean first‐order hyperpolarizability. The findings indicate that Pb‐PANI‐EB shows promise as a potential material for non‐linear optical (NLO) applications. PANI demonstrate efficacy as a sensor capable of detecting Pb concentrations as low as 0.05 ppm. These results justify further exploration of the use of PANI in the development of a fast, economical, robust, and highly sensitive lead (Pb) sensor. Polarizability ; Polyaniline ; Hyperpolarizability ; Density functional theory ; Chemistry ; Dipole ; Basis set ; Adsorption ; Computational chemistry ; Chemical engineering ; Chemical physics ; Molecule ; Molecular physics ; Physical chemistry ; Organic chemistry ; Polymer Conducting polymers and applications ; Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Zirong Luo | Na Kong | Ken Aldren S. Usman | Jinlong Tao | Peter A. Lynch | Joselito M. Razal | Jizhen Zhang
Source: Polymers (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Knitting Elastic Conductive Fibers of MXene/Natural Rubber for Multifunctional Wearable Sensors Wearable electronic sensors have recently attracted tremendous attention in applications such as personal health monitoring, human movement detection, and sensory skins as they offer a promising alternative to counterparts made from traditional metallic conductors and bulky metallic conductors. However, the real-world use of most wearable sensors is often hindered by their limited stretchability and sensitivity, and ultimately, their difficulty to integrate into textiles. To overcome these limitations, wearable sensors can incorporate flexible conductive fibers as electrically active components. In this study, we adopt a scalable wet-spinning approach to directly produce flexible and conductive fibers from aqueous mixtures of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene and natural rubber (NR). The electrical conductivity and stretchability of these fibers were tuned by varying their MXene loading, enabling knittability into textiles for wearable sensors. As individual filaments, these MXene/NR fibers exhibit suitable conductivity dependence on strain variations, making them ideal for motivating sensors. Meanwhile, textiles from knitted MXene/NR fibers demonstrate great stability as capacitive touch sensors. Collectively, we believe that these elastic and conductive MXene/NR-based fibers and textiles are promising candidates for wearable sensors and smart textiles. Materials science ; Natural rubber ; Wearable computer ; Composite material ; Electrical conductor ; Wearable technology ; Computer science ; Embedded system MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing
Authors: Dasari Venkatakrishnarao | Abhishek Mishra | Yaoju Tarn | Michel Bosman | Rainer Lee | Sarthak Das | Subhrajit Mukherjee | Teymour Talha-Dean | Yiyu Zhang | Siew Lang Teo | Jianwei Chai | Fabio Bussolotti | Kuan Eng Johnson Goh | Chit Siong Lau
Source: ACS Nano (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

Liquid Metal Oxide-Assisted Integration of High-k Dielectrics and Metal Contacts for Two-Dimensional Electronics Two-dimensional van der Waals semiconductors are promising for future nanoelectronics. However, integrating high-k gate dielectrics for device applications is challenging as the inert van der Waals material surfaces hinder uniform dielectric growth. Here, we report a liquid metal oxide-assisted approach to integrate ultrathin, high-k HfO<sub>2</sub> dielectric on 2D semiconductors with atomically smooth interfaces. Using this approach, we fabricated 2D WS<sub>2</sub> top-gated transistors with subthreshold swings down to 74.5 mV/dec, gate leakage current density below 10<sup>-6</sup> A/cm<sup>2</sup>, and negligible hysteresis. We further demonstrate a one-step van der Waals integration of contacts and dielectrics on graphene. This can offer a scalable approach toward integrating entire prefabricated device stack arrays with 2D materials. Our work provides a scalable solution to address the crucial dielectric engineering challenge for 2D semiconductor-based electronics. van der Waals force ; Nanoelectronics ; Materials science ; Dielectric ; Nanotechnology ; Oxide ; Metal ; High-κ dielectric ; Inert ; Electronics ; Semiconductor ; Gate dielectric ; Optoelectronics ; Engineering physics ; Transistor ; Chemistry ; Molecule ; Electrical engineering ; Physical chemistry ; Metallurgy ; Physics Graphene research and applications ; Semiconductor materials and devices ; Ferroelectric and Negative Capacitance Devices
Authors: K. Balasubramanian
Source: Symmetry (article, 2024-03-27)
Field: Chemistry — Organic Chemistry

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices We have developed novel polynomials called delta polynomials, which are, in turn, derived from the characteristic and matching polynomials of graphs associated with polycyclic aromatic compounds. Natural logarithmic aromatic indices are derived from these delta polynomials, which are shown to provide new insights into the aromaticity of polycyclic aromatic compounds, including the highly symmetric C60 buckminsterfullerene, several other fullerenes, graphene, kekulene series and other cycloarenes, such as polycyclic circumcoronaphenes and coronoids. The newly developed aromatic index yields a value of 6.77 for graphene, 6.516865 for buckminsterfullerene C60(Ih), 5.914023 for kekulene (D6h symmetry), 6.064420 for coronene (D6h), 6.137828 for circumcoronene (D6h), 6.069668 for dicronylene and so forth. Hence, the novel scaled logarithmic aromatic delta indices developed here appear to provide good quantitative measures of aromaticity, especially when they are used in conjunction with other aromatic indicators. Aromaticity ; Delta ; Mathematics ; Combinatorics ; Computer science ; Physics ; Chemistry ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Fullerene Chemistry and Applications ; Nonlinear Optical Materials Research
Authors: Eli I. Assaf | Xueyan Liu | Peng Lin | Sandra Erkens
Source: Materials & Design (article, 2024-03-11)
Field: Materials Science — Materials Chemistry

Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitumen by 10 to 100 times. Key advantages include halving the particle count, eliminating complex hydrogen interactions, and decreasing the degrees of freedom of the molecules. Developed by mapping forces from an all-atom model to the centers of mass of UA model beads, the force field ensures accurate replication of energies, forces, and molecular conformations, mirroring properties like pressure and density. It features 17 bead types and 287 interaction types, encompassing various hydrocarbon molecules. The UA force field's stability, surpassing all-atom models, is a notable achievement. This stability, stemming from smoother potential energy surfaces, leads to consistent property measurements and improved stress tensor accuracy. It enables the extension of MD simulations to larger spatiotemporal scales, crucial for understanding complex phenomena such as phase separation in bituminous materials. This foundational work sets the stage for future developments, including refining parameters and introducing new bead types, to enhance the modeling capabilities of the force field, thereby advancing the application and understanding of bituminous materials. Molecular dynamics ; Force field (fiction) ; Materials science ; Chemical physics ; Atom (system on chip) ; Field (mathematics) ; Molecule ; Asphalt ; Nanotechnology ; Computational chemistry ; Physics ; Chemistry ; Computer science ; Composite material ; Quantum mechanics Corrosion Behavior and Inhibition ; Asphalt Pavement Performance Evaluation ; Fuel Cells and Related Materials