jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuanqing Wang | Kenichiro Takaba | Michael S. Chen | Marcus Wieder | Yuzhi Xu | Tong Zhu | John Z. H. Zhang | Arnav Nagle | Yu Kuang | Xinyan Wang | Daniel J. Cole | Joshua A. Rackers | Kyunghyun Cho | Joe G. Greener | Peter Eastman | Stefano Martiniani | Mark E. Tuckerman
Source: arXiv (Cornell University) (preprint, 2024-09-03)
Field: Materials Science — Materials Chemistry

On the design space between molecular mechanics and machine learning force fields A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent dreams of biophysicists -- a dream, nevertheless, not to be fulfilled any time soon. Machine learning force fields (MLFFs) represent a meaningful endeavor towards this direction, where differentiable neural functions are parametrized to fit ab initio energies, and furthermore forces through automatic differentiation. We argue that, as of now, the utility of the MLFF models is no longer bottlenecked by accuracy but primarily by their speed (as well as stability and generalizability), as many recent variants, on limited chemical spaces, have long surpassed the chemical accuracy of $1$ kcal/mol -- the empirical threshold beyond which realistic chemical predictions are possible -- though still magnitudes slower than MM. Hoping to kindle explorations and designs of faster, albeit perhaps slightly less accurate MLFFs, in this review, we focus our attention on the design space (the speed-accuracy tradeoff) between MM and ML force fields. After a brief review of the building blocks of force fields of either kind, we discuss the desired properties and challenges now faced by the force field development community, survey the efforts to make MM force fields more accurate and ML force fields faster, envision what the next generation of MLFF might look like. Molecular mechanics ; Space (punctuation) ; Force field (fiction) ; Classical mechanics ; Computer science ; Physics ; Artificial intelligence ; Molecular dynamics ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Shahab Saedi | Abdus Sobhan | Magdalene Hoff | Siqun Wang | Kasiviswanathan Muthukumarappan
Source: Polymers (article, 2024-06-07)
Field: Materials Science — Biomaterials

Development of Halloysite Nanotube-Infused Thermoset Soybean Bio-Resin for Advanced Medical Packaging The development of eco-friendly, mechanically stable, and biocompatible materials for medical packaging has gained significant attention in recent years. Halloysite nanotubes (HNTs) have emerged as a promising nanomaterial due to their unique tubular structure, high aspect ratio, and biocompatibility. We aim to develop a novel soybean oil-based thermoset bio-resin incorporating HNTs and to characterize its physical and functional properties for medical packaging. Soybean oil was epoxidized using an eco-friendly method and used as a precursor for preparing the thermoset resin (ESOR). Different amounts of HNTs (0.25, 0.50, and 1.0 wt.%) were used to prepare the ESOR/HNTs blends. Various characteristics such as transparency, tensile strength, thermal resistance, and water absorption were investigated. While incorporating HNTs improved the tensile strength and thermal properties of the ESOR, it noticeably reduced its transparency at the 1.0 wt.% level. Therefore, HNTs were modified using sodium hydroxide and (3-Aminopropyl) triethoxysilane (APTES) and ESOR/HNTs blends were made using 1.0 wt.% of modified HNTs. It was shown that modifying HNTs using NaOH improved the transparency and mechanical properties of prepared blends compared to those with the same amount of unmodified HNTs. However, modifying using (3-Aminopropyl) triethoxysilane (APTES) decreased the transparency but improved the water absorption of prepared resins. This study provides valuable insights into the design of HNT-based ESOR blends as a sustainable material for medical packaging, contributing to the advancement of eco-friendly packaging solutions in the healthcare industry. Materials science ; Halloysite ; Triethoxysilane ; Ultimate tensile strength ; Thermosetting polymer ; Environmentally friendly ; Absorption of water ; Biocompatibility ; Composite material ; Nanomaterials ; Chemical engineering ; Nanotechnology Clay minerals and soil interactions ; Therapeutic Uses of Natural Elements ; Layered Double Hydroxides Synthesis and Applications
Authors: Thaís Cavalcante de Souza | Alexsandro Ramos dos Santos | João Luiz da Silva Pereira Chacon | Ítalo José Batista Durval | Andréa Fernanda de Santana Costa | E. Padrón‐Hernández | Attílio Converti | Glória Maria Vinhas | Leonie Asfora Sarubbo
Source: Energies (article, 2024-06-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Innovation in Methods for Incorporating Magnetite into Biocellulose for Electromagnetic Interference Shielding Effectiveness Applications Materials with magnetic properties are essential in various electric sector technologies. However, the generation of pollutants is of concern, increasing the interest in developing new sustainable, low-cost magnetic materials. These materials have notable applications in protecting against electromagnetic interference (EMI), which can lead to health problems as well as environmental pollution. Therefore, the aims of the present study were to produce a sustainable magnetic polymer using different methods of magnetite incorporation, investigate its magnetic properties, and determine its EMI shielding potential. The magnetic BC materials were obtained via in situ and ex situ magnetic incorporation in processed BC membranes and BC hydrogels. Analyses were carried out using XRD, FTIR, SEM, and VSM, and tests were performed to assess electromagnetic interference shielding effectiveness (EMI SE). The results revealed that the magnetite incorporation method influences the final size of nanoparticles, the arrangement among BC fibers, and the magnetic properties. Materials produced from processed BC had a higher percentage of incorporated magnetite and greater magnetic saturation, whereas those containing nanoparticles with a larger diameter had a stronger coercive field. Although samples did not have high EMI SE, magnetite increased the wave reflection and absorption of the material. This biomaterial can drive important innovations in the energy sector, particularly in efficient and ecological electrical infrastructure. Magnetite ; Materials science ; Electromagnetic shielding ; EMI ; Electromagnetic interference ; Magnetic nanoparticles ; Environmental pollution ; Nanotechnology ; Composite material ; Nanoparticle ; Metallurgy ; Environmental science ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Coastal Management and Development
Authors: Lijun Zhou | Xiyao Min | Anzhi Fu | Jihui Chen | Sixiang Chen | Yingyi Xia | Zhao Chen | Dongyang Wang
Source: e-Polymers (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Study on hydrophobicity and aging characteristics of epoxy resin modified with nano-MgO Abstract The 10 kV switchgear is widely utilized in power systems due to its convenience and reliability. However, in high-humidity environments, switchgear is susceptible to condensation, which can severely damage its internal insulation components. To address this issue, this study modifies epoxy resin (EP) by incorporating nano-MgO to improve its hydrophobic properties. Initially, molecular dynamics simulations were conducted to determine the optimal doping ratio of nano-MgO by evaluating modified materials with varying concentrations. MgO/EP composites were then synthesized with nano-MgO doping levels of 1, 5, 10, and 15 wt%, and their hydrophobic and electrothermal properties were assessed. Following this, a thermal aging test was performed to evaluate the long-term performance of the composites. The findings demonstrate that the addition of nano-MgO enhances the hydrophobicity, thermal conductivity, and insulating properties of the EP. Specifically, as the concentration of nano-MgO increases, both the contact angle and thermal conductivity of the composites improve, while the volume resistivity first increases and then decreases with higher nano-MgO content. Nonetheless, all composites consistently outperform pure EP. Throughout each aging stage, the contact angle, thermal conductivity, and volume resistivity of the nano-MgO-modified EP remain superior to those of the unmodified EP. Epoxy ; Nano- ; Materials science ; Composite material ; Chemical engineering ; Polymer chemistry ; Engineering High voltage insulation and dielectric phenomena ; Epoxy Resin Curing Processes ; Polymer Nanocomposites and Properties
Authors: Zhangyang Gao | Jue Wang | Cheng Tan | Lirong Wu | Yufei Huang | Siyuan Li | Zhirui Ye | Stan Z. Li
Source: arXiv (Cornell University) (preprint, 2024-05-29)
Field: Materials Science — Polymers and Plastics

UniIF: Unified Molecule Inverse Folding Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or macro-molecules, few have attempted to unify the learning process, resulting in redundant efforts. Complementary to recent advancements in molecular structure prediction, such as RoseTTAFold All-Atom and AlphaFold3, we propose the unified model UniIF for the inverse folding of all molecules. We do such unification in two levels: 1) Data-Level: We propose a unified block graph data form for all molecules, including the local frame building and geometric feature initialization. 2) Model-Level: We introduce a geometric block attention network, comprising a geometric interaction, interactive attention and virtual long-term dependency modules, to capture the 3D interactions of all molecules. Through comprehensive evaluations across various tasks such as protein design, RNA design, and material design, we demonstrate that our proposed method surpasses state-of-the-art methods on all tasks. UniIF offers a versatile and effective solution for general molecule inverse folding. Folding (DSP implementation) ; Inverse ; Protein folding ; Molecule ; Chemistry ; Mathematics ; Geometry ; Engineering ; Biochemistry ; Structural engineering Synthesis and properties of polymers ; Chemical Synthesis and Analysis
Authors: Hongyun Huang | Chengyu Liu | Can Cao | Moxi Chen | Ruyin Li | Jianchun Yu
Source: Frontiers in Pharmacology (article, 2024-12-18)
Field: Chemistry — Analytical Chemistry

Investigating the anti-obesity potential of Nelumbo nucifera leaf bioactive compounds through machine learning and computational biology methods Obesity, a growing global health concern, is linked to severe ailments such as cardiovascular diseases, type 2 diabetes, cancer, and neuropsychiatric disorders. Conventional pharmacological treatments often have significant side effects, highlighting the need for safer alternatives. Traditional Chinese Medicine (TCM) offers potential solutions, with plant extracts like those from <i>Nelumbo nucifera</i> leaves showing promise due to their historical use and minimal side effects. This study employs a comprehensive computational biology approach to explore the anti-obesity effects of <i>Nelumbo nucifera</i> Leaf Bioactive Compounds. Sixteen active compounds from <i>Nelumbo nucifera</i> leaves were screened using the Traditional Chinese Medicine Systems Pharmacology Database (TCMSP). Clustering analysis identified three representative molecules, and network pharmacology pinpointed PPARG as a common target gene. Molecular docking and machine learning models were used for inhibitors screening, and molecular dynamics simulations were futher used to investigate the inhibitory effects and mechanisms of these molecules on PPARG. Subsequent cellular assays confirmed the ability of Sitogluside to reduce lipid accumulation and triglyceride levels in 3T3-L1 cells, underscoring its potential as an effective and safer obesity treatment. Our findings provide a molecular basis for the anti-obesity properties of <i>Nelumbo nucifera</i> Leaf Bioactive Compounds and pave the way for developing new, effective, and safer obesity treatments. Nelumbo nucifera ; Traditional medicine ; Biology ; Anti obesity ; Computational biology ; Botany ; Lotus ; Obesity ; Medicine Chromatography in Natural Products ; Natural Products and Biological Research ; Natural Antidiabetic Agents Studies
Authors: Ying Zhang | Qichang Liu | Mingwei Wang | Chaolu Niu | Zhe Liu | Fang Zheng | Wenxu Tang | Qiulin Chen | Potao Sun | Wenxia Sima
Source: Journal of Applied Polymer Science (article, 2024-08-21)
Field: Materials Science — Polymers and Plastics

Natural light‐triggered microcapsules for non‐contact and autonomous healing of surface damages on insulating materials Abstract In the process of curing or service, epoxy resin is prone to crack damage due to complex stress, resulting in material performance degradation and other catastrophic accidents. Self‐healing microcapsules offer an effective strategy to address the aforementioned issues and enhance the long‐term durability of materials. However, traditional microcapsules face challenges in achieving non‐contact repair, as the healing agent requires high temperature or other extreme conditions to achieve curing, which necessitates the artificial provision of these conditions. Moreover, such extreme conditions may accelerate equipment aging or negatively impact the matrix material. To address these issues, this paper reports a photosensitive microcapsule that can achieve healing by natural light for non‐contact self‐healing of insulating composites. In particular, SiO 2 nanoparticles are incorporated into the shell of the microcapsules to construct a UV shielding layer, effectively preventing premature curing and failure of the untriggered microcapsules. Experimental results indicate that the proposed photosensitive microcapsule@SiO 2 exhibits excellent thermal stability, remaining intact at temperatures up to 200°C. With a healing agent content of approximately 77.5%, the photosensitive microcapsule@SiO 2 ensures effective repair. Furthermore, when cross‐linked with epoxy resin, it has minimal negative impact on the epoxy matrix, with a slight improvement in mechanical properties. The composites demonstrate outstanding self‐healing performance in response to mechanical scratch damage. Without the need for any artificial stimuli, the healing process can be easily activated by natural light, facilitating intelligent, contactless, and autonomous self‐healing. Damages ; Materials science ; Composite material ; Self-healing ; Natural (archaeology) ; Nanotechnology ; Medicine Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Surface Modification and Superhydrophobicity
Authors: Aleksandar Bošković | Maja Sremački | Suncica Vjestica | Aleksandra Čavić | Nikola Marković | Branislav Borovać
Source: Journal of the Serbian Chemical Society (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Sulphur hexafluoride in modern medium-voltage switchgear: Advantages, hazards, and environmental impact Sulphur hexafluoride is synthesised as a persistent and non-toxic gas with an exceptional dielectric strength. In contemporary medium-voltage switchgear within power distribution systems, SF6 gas is used for the insulation and the extinction of electric arc. The application of SF6 has advantages in terms of gas physicochemical characteristics and performance; the dimensions, the cost-effectiveness, the reliability of the switchgear equipment and the duration, as well as the cost of maintenance were significantly reduced. SF6 is a known greenhouse gas, which tends to accumulate in the lungs, inducing oxygen depletion and respiratory complications. The by-products of SF6 formed during the electric arc can be harmful and toxic. The equipment containing SF6 is being replaced in the EU and worldwide. Using ALOHA? software the scenarios of leakage for SF6 and by-products were modelled in urban areas, where the switchgear is frequently placed. In areas where the circulation of wind is lower (urban areas), in hazardous situations, it is not possible to depend on high dispersion levels or minimisation of concentration and threat. The models have shown that SF6 poses an environmental problem and its by-products cause a serious health hazard in the case of leakage in urban areas, rendering red threat zones from 10 to 60 m in radius. Switchgear ; Sulfur hexafluoride ; Environmental science ; Environmental chemistry ; Nuclear engineering ; Chemistry ; Engineering ; Electrical engineering ; Organic chemistry High voltage insulation and dielectric phenomena ; Smart Materials for Construction
Authors: Siddharth Srivastava | Nehmat Sandhu | Jun Liu | Ya‐Hong Xie
Source: Bioengineering (article, 2024-05-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AI-Driven Spectral Decomposition: Predicting the Most Probable Protein Compositions from Surface Enhanced Raman Spectroscopy Spectra of Amino Acids Surface-enhanced Raman spectroscopy (SERS) is a powerful tool for elucidating the molecular makeup of materials. It possesses the unique characteristics of single-molecule sensitivity and extremely high specificity. However, the true potential of SERS, particularly in capturing the biochemical content of particles, remains underexplored. In this study, we harnessed transformer neural networks to interpret SERS spectra, aiming to discern the amino acid profiles within proteins. By training the network on the SERS profiles of 20 amino acids of human proteins, we explore the feasibility of predicting the predominant proteins within the µL-scale detection volume of SERS. Our results highlight a consistent alignment between the model's predictions and the protein's known amino acid compositions, deepening our understanding of the inherent information contained within SERS spectra. For instance, the model achieved low root mean square error (RMSE) scores and minimal deviation in the prediction of amino acid compositions for proteins such as Bovine Serum Albumin (BSA), ACE2 protein, and CD63 antigen. This novel methodology offers a robust avenue not only for protein analytics but also sets a precedent for the broader realm of spectral analyses across diverse material categories. It represents a solid step forward to establishing SERS-based proteomics. Amino acid ; Raman spectroscopy ; Chemistry ; Surface-enhanced Raman spectroscopy ; Bovine serum albumin ; Biological system ; Computational biology ; Analytical Chemistry (journal) ; Biochemistry ; Materials science ; Raman scattering ; Biology ; Chromatography ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Biosensors and Analytical Detection
Authors: T S Klippel | Henrique Fonteles | Daphne Torgo | Felipe Ferreira Selau | E. Esparza Borges | Bárbara Konrad | Henrique Trombini | Jonder Morais | Maria do Carmo Martins Alves | Edilson Valmir Benvenutti | Daniel L. Baptista | and P L Grande
Source: Journal of Physics D Applied Physics (article, 2024-02-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Novel deposition method for gold and platinum nanoparticles on silicon substrates utilizing poly (ethylene glycol) 6000 for MEIS analysis Abstract The use of nanoparticles has significantly increased in many areas, such as biomedical research, being highly useful as nanoprobes for imaging and as nanocarriers for drug delivery applications. Nevertheless, this potential can only be achieved with the correct characterization of the nanoparticles, since their size and shape can directly affect their biological behavior. In this study, we propose a novel approach for a monolayer deposition of gold and platinum nanoparticles on Si substrates suitable for medium energy ion scattering (MEIS) analysis. The samples were prepared using poly(ethylene glycol) 6000 (PEG 6000) as a coating agent for the substrates, utilizing a spin coater-a versatile, cost-effective, and practical technique. The samples were first analyzed with the RBS technique to assess the adhesion and the overlapping of the nanoparticles in the substrates coated with PEG 6000 and then characterized through the MEIS technique. The analysis through MEIS allowed the determination of the shape, size, and coverage area of the nanoparticles. Scanning and transmission electron microscopy were also performed on the samples, with the results corroborating the findings of the MEIS experiment. Together, the data obtained with microscopy and the MEIS technique suggests the effectiveness of the method in the production of monolayer samples. Ethylene glycol ; Platinum nanoparticles ; Platinum ; Nanoparticle ; Colloidal gold ; Deposition (geology) ; Materials science ; Silicon ; Ethylene ; Chemical engineering ; Nanotechnology ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Metallurgy ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Molecular Junctions and Nanostructures
Authors: Pierre Le Mouellic | Nicolas Boyard | Jean‐Luc Bailleul | Nicolas Lefèvre | Thierry Gaudry | Jean-Marc Veille
Source: Applied Thermal Engineering (article, 2024-07-14)
Field: Materials Science — Polymers and Plastics

A comparison of the thermal and mechanical interface behaviour of overmoulded vulcanized thermoplastic elastomers Vulcanization ; Elastomer ; Thermoplastic elastomer ; Materials science ; Composite material ; Thermoplastic ; Interface (matter) ; Thermal ; Polymer science ; Natural rubber ; Polymer ; Wetting ; Thermodynamics ; Copolymer Polymer Nanocomposites and Properties ; Polymer composites and self-healing ; Structural Analysis of Composite Materials
Authors: Victor Noster Kürschner | Anderson Wedderhoff Spengler | Kleber Vieira de Paiva
Source: Discover Mechanical Engineering (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Thermoelectric energy harvesting associated with heat pipes for monitoring highways weather conditions This work aims to develop a prototype for autonomously monitoring highway weather conditions using thermoelectric energy. The prototype utilizes solar thermal energy, heat absorbed by the asphalt and soil heat to generate, convert, manage, and store energy. The study investigates the optimal functioning of the thermoelectric generator, including utilizing the soil as a heat sink and incorporating passive thermal control devices like heat pipes. A commercial ultra-low power converter model LTC3108 was experimentally tested for efficient energy conversion. The monitoring system is designed to acquire readings from sensors measuring relevant climate parameters such as temperature, atmospheric pressure, and humidity, focusing on ultra-low power characteristics. The acquired data is transmitted via LoRa technology to a server for processing and analysis. The prototype generated 286.24 J of energy with a maximum temperature gradient of 4.25 ºC in the thermoelectric generator. The energy cost of transmitting a 40-byte message through the LoRaWAN module was 0.625 J. The proposed climate data acquisition circuit had a theoretical consumption of 17.69 J. Experimental tests with the LTC3108 converter, and a 0.22 F supercapacitor demonstrated successful data transmission. This work provides a solid foundation for future studies utilizing thermoelectric energy in highway applications, resulting in a prototype suitable for real-world road scenarios. Thermoelectric generator ; Heat sink ; Thermoelectric effect ; Environmental science ; Automotive engineering ; Energy harvesting ; Thermal energy ; Thermoelectric cooling ; Heat pipe ; Electrical engineering ; Mechanical engineering ; Process engineering ; Computer science ; Engineering ; Power (physics) ; Heat transfer Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Thermal Radiation and Cooling Technologies