jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mehdi Shams | Zachary A. Smith | Lukas Herron | Ziyue Zou | Pratyush Tiwary
Source: Annual Review of Physical Chemistry (article, 2024-02-21)
Field: Materials Science — Materials Chemistry

Enhanced Sampling with Machine Learning Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe timescale limitations. To address this, enhanced sampling methods have been developed to improve the exploration of configurational space. However, implementing these methods is challenging and requires domain expertise. In recent years, integration of machine learning (ML) techniques into different domains has shown promise, prompting their adoption in enhanced sampling as well. Although ML is often employed in various fields primarily due to its data-driven nature, its integration with enhanced sampling is more natural with many common underlying synergies. This review explores the merging of ML and enhanced MD by presenting different shared viewpoints. It offers a comprehensive overview of this rapidly evolving field, which can be difficult to stay updated on. We highlight successful strategies such as dimensionality reduction, reinforcement learning, and flow-based methods. Finally, we discuss open problems at the exciting ML-enhanced MD interface. Computer science ; Viewpoints ; Sampling (signal processing) ; Reinforcement learning ; Field (mathematics) ; Dimensionality reduction ; Data science ; Artificial intelligence ; Curse of dimensionality ; Interface (matter) ; Machine learning ; Domain (mathematical analysis) ; Data mining ; Mathematics Machine Learning in Materials Science ; Microfluidic and Capillary Electrophoresis Applications ; Protein Structure and Dynamics
Authors: Zongao Xie | Qihang Jin | Guanli Su | Wei Lu
Source: Energies (review, 2024-08-16)
Field: Materials Science — Materials Chemistry

A Review of Hydrogen Storage and Transportation: Progresses and Challenges This review aims to summarize the recent advancements and prevailing challenges within the realm of hydrogen storage and transportation, thereby providing guidance and impetus for future research and practical applications in this domain. Through a systematic selection and analysis of the latest literature, this study highlights the strengths, limitations, and technological progress of various hydrogen storage methods, including compressed gaseous hydrogen, cryogenic liquid hydrogen, organic liquid hydrogen, and solid material hydrogen storage, as well as the feasibility, efficiency, and infrastructure requirements of different transportation modes such as pipeline, road, and seaborne transportation. The findings reveal that challenges such as low storage density, high costs, and inadequate infrastructure persist despite progress in high-pressure storage and cryogenic liquefaction. This review also underscores the potential of emerging technologies and innovative concepts, including metal–organic frameworks, nanomaterials, and underground storage, along with the potential synergies with renewable energy integration and hydrogen production facilities. In conclusion, interdisciplinary collaboration, policy support, and ongoing research are essential in harnessing hydrogen’s full potential as a clean energy carrier. This review concludes that research in hydrogen storage and transportation is vital to global energy transformation and climate change mitigation. Hydrogen storage ; Environmental science ; Biochemical engineering ; Hydrogen ; Engineering ; Waste management ; Chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Spacecraft and Cryogenic Technologies
Authors: Xuyang Zhou | Shuang Wu | Xiao‐Xu Wang | Zhenshan Wang | Qixuan Zhu | Jinshuai Sun | Panfeng Huang | Xuewen Wang | Wei Huang | Qianbo Lu
Source: Frontiers of Mechanical Engineering (article, 2024-01-27)
Field: Materials Science — Materials Chemistry

Review on piezoelectric actuators: materials, classifications, applications, and recent trends Abstract Piezoelectric actuators are a class of actuators that precisely transfer input electric energy into displacement, force, or movement outputs efficiently via inverse piezoelectric effect-based electromechanical coupling. Various types of piezoelectric actuators have sprung up and gained widespread use in various applications in terms of compelling attributes, such as high precision, flexibility of stoke, immunity to electromagnetic interference, and structural scalability. This paper systematically reviews the piezoelectric materials, operating principles, representative schemes, characteristics, and potential applications of each mainstream type of piezoelectric actuator. Herein, we intend to provide a more scientific and nuanced perspective to classify piezoelectric actuators into direct and indirect categories with several subcategories. In addition, this review outlines the pros and cons and the future development trends for all kinds of piezoelectric actuators by exploring the relations and mechanisms behind them. The rich content and detailed comparison can help build an in-depth and holistic understanding of piezoelectric actuators and pave the way for future research and the selection of practical applications. Actuator ; Piezoelectricity ; Materials science ; Computer science ; Nanotechnology ; Engineering ; Electrical engineering ; Artificial intelligence Ferroelectric and Piezoelectric Materials ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Siyao Cheng | Daohu Sheng | Soumya Mukherjee | Wei Dong | Yuan‐Biao Huang | Rong Cao | Aming Xie | Roland A. Fischer | Weijin Li
Source: Nature Communications (article, 2024-10-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbon nanolayer-mounted single metal sites enable dipole polarization loss under electromagnetic field Surface modulation strategies have spurred great interest with regard to regulating the morphology, dispersion and flexible processability of materials. Unsurprisingly, customized modulation of surfaces is primed to offer a route to control their electronic functions. To regulate electromagnetic wave (EMW) absorption applications by surface engineering is an unmet challenge. Thanks to pyrolyzing surface-anchored metal-porphyrin, here we report on the surface modulation of four-nitrogen atoms-confined single metal site on a nitrogen-doped carbon layer (sM(N<sub>4</sub>)@NC, M = Ni, Co, Cu, Ni/Cu) (sM=single metal; NC= nitrogen-doped carbon layer) that registers electromagnetic wave absorption. Surface-anchored metal-porphyrins are afforded by attaching them onto the polypyrrole surface via a prototypical click reaction. Further, sM(N<sub>4</sub>)@NC is experimentally found to elicit an identical dipole polarization loss mechanism, overcoming the handicaps of conductivity loss, defects, and interfacial polarization loss among the current EMW absorber models. Importantly, sM(N<sub>4</sub>)@NC is found to exhibit an effective absorption bandwidth of 6.44 and reflection loss of -51.7 dB, preceding state-of-the-art carbon-based EMW absorbers. This study introduces a surface modulation strategy to design EMW absorbers based on single metal sites that enable fine-tunable and controlled absorption mechanism with atomistic precision. Polarization (electrochemistry) ; Dipole ; Electromagnetic field ; Materials science ; Metal ; Nanotechnology ; Near and far field ; Optoelectronics ; Chemical physics ; Physics ; Optics ; Chemistry Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: G. STIUFIUC | Rareş Ştiufiuc
Source: Applied Sciences (article, 2024-02-17)
Field: Materials Science — Biomaterials

Magnetic Nanoparticles: Synthesis, Characterization, and Their Use in Biomedical Field In recent years, the use of magnetic nanoparticles (MNPs) in biomedical applications has gained more and more attention. Their unusual properties make them ideal candidates for the advancement of diagnosis, therapy, and imaging applications. This review addresses the use of MNPs in the field of biomedicine encompassing their synthesis, biofunctionalization, and unique physicochemical properties that make them ideal candidates for such applications. The synthesis of magnetic nanoparticles involves a range of techniques that allow for control over particle size, shape, and surface modifications. The most commonly used synthesis techniques that play a crucial role in tailoring the magnetic properties of nanoparticles are summarized in this review. Nevertheless, the main characterization techniques that can be employed after a successful synthesis procedure are also included together with a short description of their biomedical applications. As the field of magnetic nanoparticles in biomedical applications is rapidly evolving, this review aims to serve as a valuable resource, especially for young researchers and medical professionals, offering basic but very useful insights into recent advancements and future prospects in this highly interdisciplinary research topic. Characterization (materials science) ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Laser-Ablation Synthesis of Nanoparticles
Authors: Duo Zhang | Xinzijian Liu | Xiangyu Zhang | Chengqian Zhang | Chun Cai | Hangrui Bi | Yiming Du | Xuejian Qin | Anyang Peng | Jiameng Huang | Bowen Li | Yifan Shan | Jinzhe Zeng | Yuzhi Zhang | Siyuan Liu | Yifan Li | Junhan Chang | Xinyan Wang | Shuo Zhou | Jianchuan Liu | Xiaoshan Luo | Zhenyu Wang | Wanrun Jiang | Jing Wu | Yudi Yang | Jiyuan Yang | Manyi Yang | Fu‐Qiang Gong | Linshuang Zhang | Mengchao Shi | Fu‐Zhi Dai | Darrin M. York | Shi Liu | Tong Zhu | Zhicheng Zhong | Jian Lv | Jun Cheng | Weile Jia | Mohan Chen | Guolin Ke | E Weinan | Linfeng Zhang | Handong Wang
Source: npj Computational Materials (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

DPA-2: a large atomic model as a multi-task learner The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of <i>ab initio</i> electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research. Bottleneck ; Computer science ; Task (project management) ; Process (computing) ; Generalization ; Artificial intelligence ; Scale (ratio) ; Systems engineering ; Engineering ; Embedded system Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Fuel Cells and Related Materials
Authors: Ujwal Havelikar | Kabirdas B. Ghorpade | Amit Kumar | Akhilesh Patel | Manisha Singh | Nagma Banjare | Prem N. Gupta
Source: Discover Nano (review, 2024-10-04)
Field: Materials Science — Materials Chemistry

Comprehensive insights into mechanism of nanotoxicity, assessment methods and regulatory challenges of nanomedicines Nanomedicine has the potential to transform healthcare by offering targeted therapies, precise diagnostics, and enhanced drug delivery systems. The National Institutes of Health has coined the term "nanomedicine" to describe the use of nanotechnology in biological system monitoring, control, diagnosis, and treatment. Nanomedicine continues to receive increasing interest for the rationalized delivery of therapeutics and pharmaceutical agents to achieve the required response while reducing its side effects. However, as nanotechnology continues to advance, concerns about its potential toxicological effects have also grown. This review explores the current state of nanomedicine, focusing on the types of nanoparticles used and their associated properties that contribute to nanotoxicity. It examines the mechanisms through which nanoparticles exert toxicity, encompassing various cellular and molecular interactions. Furthermore, it discusses the assessment methods employed to evaluate nanotoxicity, encompassing in-vitro and in-vivo models, as well as emerging techniques. The review also addresses the regulatory issues surrounding nanotoxicology, highlighting the challenges in developing standardized guidelines and ensuring the secure translation of nanomedicine into clinical settings. It also explores into the challenges and ethical issues associated with nanotoxicology, as understanding the safety profile of nanoparticles is essential for their effective translation into therapeutic applications. Mechanism (biology) ; Nanotoxicology ; Biochemical engineering ; Risk analysis (engineering) ; Bioelectromagnetics ; Computational biology ; Business ; Nanotechnology ; Engineering ; Biology ; Materials science ; Epistemology ; Physics Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanoparticle-Based Drug Delivery
Authors: Krishna Kant | Reshma Beeram | Yi Cao | Paulo S. S. dos Santos | Lara González‐Cabaleiro | Daniel García‐Lojo | Heng Guo | Younju Joung | Siddhant Kothadiya | Marta Lafuente | Yong Xiang Leong | Yiyi Liu | Yuxiong Liu | Sree Satya Bharati Moram | Sanje Mahasivam | Sonia Maniappan | Daniel Quesada-González | Divakar Raj | Pabudi Weerathunge | Xinyue Xia | Qian Yu | Sara Abalde‐Cela | Ramón A. Álvarez‐Puebla | Rizia Bardhan | Vipul Bansal | Jaebum Choo | L. Coelho | José M. M. M. de Almeida | Sergio Gómez‐Graña | Marek Grzelczak | Pablo Hervés | Jatish Kumar | Theobald Lohmueller | Arben Merkoçi | José Luis Montaño‐Priede | Xing Yi Ling | Reyes Mallada | Jorge Pérez‐Juste | M.P. Pina | Srikanth Singamaneni | S. Venugopal Rao | Mengtao Sun | Limei Tian | Jianfang Wang | Lakshminarayana Polavarapu | Isabel Pastoriza‐Santos
Source: Nanoscale Horizons (review, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic nanoparticle sensors: current progress, challenges, and future prospects Plasmonic nanoparticles (NPs) have played a significant role in the evolution of modern nanoscience and nanotechnology in terms of colloidal synthesis, general understanding of nanocrystal growth mechanisms, and their impact in a wide range of applications. They exhibit strong visible colors due to localized surface plasmon resonance (LSPR) that depends on their size, shape, composition, and the surrounding dielectric environment. Under resonant excitation, the LSPR of plasmonic NPs leads to a strong field enhancement near their surfaces and thus enhances various light-matter interactions. These unique optical properties of plasmonic NPs have been used to design chemical and biological sensors. Over the last few decades, colloidal plasmonic NPs have been greatly exploited in sensing applications through LSPR shifts (colorimetry), surface-enhanced Raman scattering, surface-enhanced fluorescence, and chiroptical activity. Although colloidal plasmonic NPs have emerged at the forefront of nanobiosensors, there are still several important challenges to be addressed for the realization of plasmonic NP-based sensor kits for routine use in daily life. In this comprehensive review, researchers of different disciplines (colloidal and analytical chemistry, biology, physics, and medicine) have joined together to summarize the past, present, and future of plasmonic NP-based sensors in terms of different sensing platforms, understanding of the sensing mechanisms, different chemical and biological analytes, and the expected future technologies. This review is expected to guide the researchers currently working in this field and inspire future generations of scientists to join this compelling research field and its branches. Plasmon ; Nanotechnology ; Current (fluid) ; Emerging technologies ; Plasmonic nanoparticles ; Computer science ; Nanoparticle ; Data science ; Materials science ; Engineering ; Optoelectronics ; Electrical engineering Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques
Authors: Tingting Liu | Qi Zheng | Wen‐Qiang Cao | Yuze Wang | Min Zhang | Quanliang Zhao | Mao‐Sheng Cao
Source: Nano-Micro Letters (article, 2024-04-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In Situ Atomic Reconstruction Engineering Modulating Graphene-Like MXene-Based Multifunctional Electromagnetic Devices Covering Multi-Spectrum With the diversified development of big data, detection and precision guidance technologies, electromagnetic (EM) functional materials and devices serving multiple spectrums have become a hot topic. Exploring the multispectral response of materials is a challenging and meaningful scientific question. In this study, MXene/TiO<sub>2</sub> hybrids with tunable conduction loss and polarization relaxation are fabricated by in situ atomic reconstruction engineering. More importantly, MXene/TiO<sub>2</sub> hybrids exhibit adjustable spectral responses in the GHz, infrared and visible spectrums, and several EM devices are constructed based on this. An antenna array provides excellent EM energy harvesting in multiple microwave bands, with |S<sub>11</sub>| up to - 63.2 dB, and can be tuned by the degree of bending. An ultra-wideband bandpass filter realizes a passband of about 5.4 GHz and effectively suppresses the transmission of EM signals in the stopband. An infrared stealth device has an emissivity of less than 0.2 in the infrared spectrum at wavelengths of 6-14 µm. This work can provide new inspiration for the design and development of multifunctional, multi-spectrum EM devices. Graphene ; In situ ; Materials science ; Nanotechnology ; Optoelectronics ; Physics Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Klemens Fröhlich | Matthias Fahrner | Eva Brombacher | Adrianna Seredynska | Maximilian Maldacker | Clemens Kreutz | Alexander Schmidt | Oliver Schilling
Source: Molecular & Cellular Proteomics (review, 2024-06-15)
Field: Chemistry — Spectroscopy

Data-Independent Acquisition: A Milestone and Prospect in Clinical Mass Spectrometry–Based Proteomics Data-independent acquisition (DIA) has revolutionized the field of mass spectrometry (MS)-based proteomics over the past few years. DIA stands out for its ability to systematically sample all peptides in a given m/z range, allowing an unbiased acquisition of proteomics data. This greatly mitigates the issue of missing values and significantly enhances quantitative accuracy, precision, and reproducibility compared to many traditional methods. This review focuses on the critical role of DIA analysis software tools, primarily focusing on their capabilities and the challenges they address in proteomic research. Advances in MS technology, such as trapped ion mobility spectrometry, or high field asymmetric waveform ion mobility spectrometry require sophisticated analysis software capable of handling the increased data complexity and exploiting the full potential of DIA. We identify and critically evaluate leading software tools in the DIA landscape, discussing their unique features, and the reliability of their quantitative and qualitative outputs. We present the biological and clinical relevance of DIA-MS and discuss crucial publications that paved the way for in-depth proteomic characterization in patient-derived specimens. Furthermore, we provide a perspective on emerging trends in clinical applications and present upcoming challenges including standardization and certification of MS-based acquisition strategies in molecular diagnostics. While we emphasize the need for continuous development of software tools to keep pace with evolving technologies, we advise researchers against uncritically accepting the results from DIA software tools. Each tool may have its own biases, and some may not be as sensitive or reliable as others. Our overarching recommendation for both researchers and clinicians is to employ multiple DIA analysis tools, utilizing orthogonal analysis approaches to enhance the robustness and reliability of their findings. Computer science ; Data science ; Software ; Proteomics ; Standardization ; Field (mathematics) ; Chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Ujjwal Mukund Mahajan | Mahesh Dhonde | Kirti Sahu | Pintu Ghosh | Parasharam M. Shirage
Source: Materials Advances (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Titanium nitride (TiN) as a promising alternative to plasmonic metals: a comprehensive review of synthesis and applications Titanium nitride (TiN), a key transition metal nitride (TMN), stands out for its remarkable features, finding diverse applications in modern technologies. Titanium nitride ; Tin ; Nitride ; Materials science ; Titanium ; Plasmon ; Nanotechnology ; Metallurgy ; Optoelectronics MXene and MAX Phase Materials ; ZnO doping and properties ; GaN-based semiconductor devices and materials
Authors: Yan Long | Jinshu Huang | Zhengce An | Qinyuan Zhang | Bo Zhou
Source: Nature Communications (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Spatiotemporal control of photochromic upconversion through interfacial energy transfer Dynamic control of multi-photon upconversion with rich and tunable emission colors is stimulating extensive interest in both fundamental research and frontier applications of lanthanide based materials. However, manipulating photochromic upconversion towards color-switchable emissions of a single lanthanide emitter is still challenging. Here, we report a conceptual model to realize the spatiotemporal control of upconversion dynamics and photochromic evolution of Er<sup>3+</sup> through interfacial energy transfer (IET) in a core-shell nanostructure. The design of Yb sublattice sensitization interlayer, instead of regular Yb<sup>3+</sup> doping, is able to raise the absorption capability of excitation energy and enhance the upconversion. We find that a nanoscale spatial manipulation of interfacial interactions between Er and Yb sublattices can further contribute to upconversion. Moreover, the red/green color-switchable upconversion of Er<sup>3+</sup> is achieved through using the temporal modulation ways of non-steady-state excitation and time-gating technique. Our results allow for versatile designs and dynamic management of emission colors from luminescent materials and provide more chances for their frontier photonic applications such as optical anti-counterfeiting and speed monitoring. Photon upconversion ; Photochromism ; Materials science ; Optoelectronics ; Lanthanide ; Excitation ; Absorption (acoustics) ; Doping ; Nanotechnology ; Ion ; Chemistry ; Physics Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications