jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shensheng Chen | Zhen‐Gang Wang
Source: Proceedings of the National Academy of Sciences (article, 2022-08-29)
Field: Materials Science — Surfaces, Coatings and Films

Driving force and pathway in polyelectrolyte complex coacervation There is notable discrepancy between experiments and coarse-grained model studies regarding the thermodynamic driving force in polyelectrolyte complex coacervation: experiments find the free energy change to be dominated by entropy, while simulations using coarse-grained models with implicit solvent usually report a large, even dominant energetic contribution in systems with weak to intermediate electrostatic strength. Here, using coarse-grained, implicit-solvent molecular dynamics simulation combined with thermodynamic analysis, we study the potential of mean force (PMF) in the two key stages on the coacervation pathway for symmetric polyelectrolyte mixtures: polycation-polyanion complexation and polyion pair-pair condensation. We show that the temperature dependence in the dielectric constant of water gives rise to a substantial entropic contribution in the electrostatic interaction. By accounting for this electrostatic entropy, which is due to solvent reorganization, we find that under common conditions (monovalent ions, room temperature) for aqueous systems, both stages are strongly entropy-driven with negligible or even unfavorable energetic contributions, consistent with experimental results. Furthermore, for weak to intermediate electrostatic strengths, this electrostatic entropy, rather than the counterion-release entropy, is the primary entropy contribution. From the calculated PMF, we find that the supernatant phase consists predominantly of polyion pairs with vanishingly small concentration of bare polyelectrolytes, and we provide an estimate of the spinodal of the supernatant phase. Finally, we show that prior to contact, two neutral polyion pairs weakly attract each other by mutually induced polarization, providing the initial driving force for the fusion of the pairs. Coacervate ; Polyelectrolyte ; Chemical physics ; Chemistry ; Potential of mean force ; Electrostatics ; Thermodynamics ; Dielectric ; Aqueous solution ; Entropy (arrow of time) ; Counterion ; Molecular dynamics ; Solvent ; Ion ; Computational chemistry ; Physical chemistry ; Polymer ; Physics ; Chromatography ; Quantum mechanics ; Organic chemistry Polymer Surface Interaction Studies ; Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions
Authors: Sen Wang | Jiaxin Ma | Xiaoyu Shi | Yuanyuan Zhu | Zhong‐Shuai Wu
Source: Nano Research Energy (article, 2022-06-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent status and future perspectives of ultracompact and customizable micro-supercapacitors Ultracompact and customizable micro-supercapacitors (MSCs) are highly demanded for powering microscale electronics of 5G and Internet of Things technologies. So far, tremendous efforts have been concentrated on fabricating high-performance MSCs; however, compatible fabrication and monolithic integration of MSCs with microelectronic systems still remains a huge challenge taking into full consideration the factors such as electrode film fabrication, high-resolution microelectrode pattern, and electrolyte precise deposition. In this review, we summarize the recent advances of ultrasmall and integrated MSCs with tunable performance and customizable function, including key microfabrication technologies for patterning microelectrodes with superior resolution, precise deposition of customized electrolytes in an extremely small space, and feasible strategies for improving electrochemical performance by constructing thick microelectrodes and special electrode structure. Finally, the related challenges and key prospects of ultracompact and customizable MSCs, including compatible microfabrication methods for electrode materials and films, patterning microelectrodes, customizing shape-conformable electrolytes, performance optimization, and efficient integration with microelectronic systems, are put forward for further promoting their practical application. Microfabrication ; Nanotechnology ; Microelectrode ; Microelectronics ; Supercapacitor ; Microscale chemistry ; Fabrication ; Materials science ; Electronics ; Computer science ; Electrode ; Electrical engineering ; Capacitance ; Engineering Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advanced battery technologies research
Authors: Bogdan Andrei Miu | Anca Dinischiotu
Source: Molecules (review, 2022-10-01)
Field: Materials Science — Materials Chemistry

New Green Approaches in Nanoparticles Synthesis: An Overview Nanotechnology is constantly expanding, with nanomaterials being more and more used in common commercial products that define our modern life. Among all types of nanomaterials, nanoparticles (NPs) occupy an important place, considering the great amount that is produced nowadays and the diversity of their applications. Conventional techniques applied to synthesize NPs have some issues that impede them from being appreciated as safe for the environment and health. The alternative to these might be the use of living organisms or biological extracts that can be involved in the green approach synthesis of NPs, a process that is free of harmful chemicals, cost-effective and a low energy consumer. Several factors, including biological reducing agent concentration, initial precursor salt concentration, agitation, reaction time, pH, temperature and light, can influence the characteristics of biologically synthesized NPs. The interdependence between these reaction parameters was not explored, being the main impediment in the implementation of the biological method on an industrial scale. Our aim is to present a brief review that focuses on the current knowledge regarding how the aforementioned factors can control the size and shape of green-synthesized NPs. We also provide an overview of the biomolecules that were found to be suitable for NP synthesis. This work is meant to be a support for researchers who intend to develop new green approaches for the synthesis of NPs. Nanotechnology ; Nanomaterials ; Biochemical engineering ; Biomolecule ; Green chemistry ; Nanoparticle ; Process (computing) ; Computer science ; Chemistry ; Materials science ; Catalysis ; Engineering ; Organic chemistry Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Chemistry and Chemical Engineering
Authors: Vijayabhaskarreddy Junnuthula | Praveen Kolimi | Dinesh Nyavanandi | Sunitha Sampathi | Lalitkumar K. Vora | Sathish Dyawanapelly
Source: Pharmaceutics (review, 2022-09-03)
Field: Materials Science — Biomaterials

Polymeric Micelles for Breast Cancer Therapy: Recent Updates, Clinical Translation and Regulatory Considerations With the growing burden of cancer, parallel advancements in anticancer nanotechnological solutions have been witnessed. Among the different types of cancers, breast cancer accounts for approximately 25% and leads to 15% of deaths. Nanomedicine and its allied fields of material science have revolutionized the science of medicine in the 21st century. Novel treatments have paved the way for improved drug delivery systems that have better efficacy and reduced adverse effects. A variety of nanoformulations using lipids, polymers, inorganic, and peptide-based nanomedicines with various functionalities are being synthesized. Thus, elaborate knowledge of these intelligent nanomedicines for highly promising drug delivery systems is of prime importance. Polymeric micelles (PMs) are generally easy to prepare with good solubilization properties; hence, they appear to be an attractive alternative over the other nanosystems. Although an overall perspective of PM systems has been presented in recent reviews, a brief discussion has been provided on PMs for breast cancer. This review provides a discussion of the state-of-the-art PMs together with the most recent advances in this field. Furthermore, special emphasis is placed on regulatory guidelines, clinical translation potential, and future aspects of the use of PMs in breast cancer treatment. The recent developments in micelle formulations look promising, with regulatory guidelines that are now more clearly defined; hence, we anticipate early clinical translation in the near future. Nanomedicine ; Breast cancer ; Drug delivery ; Nanotechnology ; Translational science ; Medicine ; Cancer ; Engineering ethics ; Materials science ; Engineering ; Pathology ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Maria Azmanova | Anaïs Pitto‐Barry
Source: ChemBioChem (review, 2022-01-10)
Field: Chemistry — Organic Chemistry

Oxidative Stress in Cancer Therapy: Friend or Enemy? Excessive cellular oxidative stress is widely perceived as a key factor in pathophysiological conditions and cancer development. Healthy cells use several mechanisms to maintain intracellular levels of reactive oxygen species (ROS) and overall redox homeostasis to avoid damage to DNA, proteins, and lipids. Cancer cells, in contrast, exhibit elevated ROS levels and upregulated protective antioxidant pathways. Counterintuitively, such elevated oxidative stress and enhanced antioxidant defence mechanisms in cancer cells provide a therapeutic opportunity for the development of drugs with different anticancer mechanisms of action (MoA). In this review, oxidative stress and the role of ROS in cells are described. The tumour-suppressive and tumour-promotive functions of ROS are discussed, and these two different therapeutic strategies (increasing or decreasing ROS to fight cancer) are compared. Clinically approved drugs with demonstrated oxidative stress anticancer MoAs are highlighted followed by description of examples of metal-based anticancer drug candidates causing oxidative stress in cancer cells via novel MoAs. Oxidative stress ; Reactive oxygen species ; Cancer cell ; Cancer ; Antioxidant ; DNA damage ; Oxidative phosphorylation ; Intracellular ; Cancer research ; Homeostasis ; Cell biology ; Chemistry ; Pharmacology ; Biology ; Biochemistry ; DNA ; Genetics Free Radicals and Antioxidants ; Metal complexes synthesis and properties ; Glutathione Transferases and Polymorphisms
Authors: Kui Zhou | Gang Shang | Hsiao‐Hsuan Hsu | Su‐Ting Han | Vellaisamy A. L. Roy | Ye Zhou
Source: Advanced Materials (review, 2022-11-05)
Field: Materials Science — Materials Chemistry

Emerging 2D Metal Oxides: From Synthesis to Device Integration 2D metal oxides have aroused increasing attention in the field of electronics and optoelectronics due to their intriguing physical properties. In this review, an overview of recent advances on synthesis of 2D metal oxides and their electronic applications is presented. First, the tunable physical properties of 2D metal oxides that relate to the structure (various oxidation-state forms, polymorphism, etc.), crystallinity and defects (anisotropy, point defects, and grain boundary), and thickness (quantum confinement effect, interfacial effect, etc.) are discussed. Then, advanced synthesis methods for 2D metal oxides besides mechanical exfoliation are introduced and classified into solution process, vapor-phase deposition, and native oxidation on a metal source. Later, the various roles of 2D metal oxides in widespread applications, i.e., transistors, inverters, photodetectors, piezotronics, memristors, and potential applications (solar cell, spintronics, and superconducting devices) are discussed. Finally, an outlook of existing challenges and future opportunities in 2D metal oxides is proposed. Materials science ; Nanotechnology ; Metal ; Electronics ; Exfoliation joint ; Graphene ; Spintronics ; Photovoltaics ; Oxide ; Field-effect transistor ; Grain boundary ; Transistor ; Photovoltaic system ; Ferromagnetism ; Metallurgy ; Electrical engineering ZnO doping and properties ; Electronic and Structural Properties of Oxides ; 2D Materials and Applications
Authors: Bowen Zhang | Mengnan Zhu | Min‐Rui Gao | Xiuan Xi | Nanqi Duan | Zhou Chen | Renfei Feng | Hongbo Zeng | Jing‐Li Luo
Source: Nature Communications (article, 2022-08-08)
Field: Materials Science — Materials Chemistry

Boosting the stability of perovskites with exsolved nanoparticles by B-site supplement mechanism Perovskites with exsolved nanoparticles (P-eNs) have immense potentials for carbon dioxide (CO<sub>2</sub>) reduction in solid oxide electrolysis cell. Despite the recent achievements in promoting the B-site cation exsolution for enhanced catalytic activities, the unsatisfactory stability of P-eNs at high voltages greatly impedes their practical applications and this issue has not been elucidated. In this study, we reveal that the formation of B-site vacancies in perovskite scaffold is the major contributor to the degradation of P-eNs; we then address this issue by fine-regulating the B-site supplement of the reduced Sr<sub>2</sub>Fe<sub>1.3</sub>Ni<sub>0.2</sub>Mo<sub>0.5</sub>O<sub>6-δ</sub> using foreign Fe sources, achieving a robust perovskite scaffold and prolonged stability performance. Furthermore, the degradation mechanism from the perspective of structure stability of perovskite has also been proposed to understand the origins of performance deterioration. The B-site supplement endows P-eNs with the capability to become appealing electrocatalysts for CO<sub>2</sub> reduction and more broadly, for other energy storage and conversion systems. Perovskite (structure) ; Nanoparticle ; Materials science ; Degradation (telecommunications) ; Nanotechnology ; Mechanism (biology) ; Chemical engineering ; Computer science ; Physics ; Engineering Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Jiwoong Son | Gyeong‐Hwan Kim | Yeonhee Lee | Chungyeon Lee | Seungsang Cha | Jwa‐Min Nam
Source: Journal of the American Chemical Society (review, 2022-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Quantitative Surface-Enhanced Raman Scattering with Plasmonic Nanoparticles: Multiscale View on Heterogeneities in Particle Morphology, Surface Modification, Interface, and Analytical Protocols Surface-enhanced Raman scattering (SERS) provides significantly enhanced Raman scattering signals from molecules adsorbed on plasmonic nanostructures, as well as the molecules' vibrational fingerprints. Plasmonic nanoparticle systems are particularly powerful for SERS substrates as they provide a wide range of structural features and plasmonic couplings to boost the enhancement, often up to >10<sup>8</sup>-10<sup>10</sup>. Nevertheless, nanoparticle-based SERS is not widely utilized as a means for reliable quantitative measurement of molecules largely due to limited controllability, uniformity, and scalability of plasmonic nanoparticles, poor molecular modification chemistry, and a lack of widely used analytical protocols for SERS. Furthermore, multiscale issues with plasmonic nanoparticle systems that range from atomic and molecular scales to assembled nanostructure scale are difficult to simultaneously control, analyze, and address. In this perspective, we introduce and discuss the design principles and key issues in preparing SERS nanoparticle substrates and the recent studies on the uniform and controllable synthesis and newly emerging machine learning-based analysis of plasmonic nanoparticle systems for quantitative SERS. Specifically, the multiscale point of view with plasmonic nanoparticle systems toward quantitative SERS is provided throughout this perspective. Furthermore, issues with correctly estimating and comparing SERS enhancement factors are discussed, and newly emerging statistical and artificial intelligence approaches for analyzing complex SERS systems are introduced and scrutinized to address challenges that cannot be fully resolved through synthetic improvements. Plasmon ; Plasmonic nanoparticles ; Raman scattering ; Nanotechnology ; Nanoparticle ; Nanostructure ; Raman spectroscopy ; Chemistry ; Materials science ; Optoelectronics ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Biosensors and Analytical Detection
Authors: Masahiro Nomura | Roman Anufriev | Zhongwei Zhang | Jérémie Maire | Yangyu Guo | Ryoto Yanagisawa | Sébastian Volz
Source: Materials Today Physics (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Review of thermal transport in phononic crystals Thermal transport at the nanoscale level is attracting attention not only because of its physically interesting features such as the peculiar behavior of phonons due to their pronounced ballistic and wave-like properties but also because of its potential applications in alleviating heat dissipation problems in electronic and optical devices and thermoelectric energy harvesting. In the last quarter-century, researchers have elucidated the thermal transport properties of various nanostructured materials, including phononic crystals (PnCs): artificial periodic structures for phonons. PnCs are excellent platforms for investigating thermal transport owing to their well-defined structural parameters. In addition, it is interesting to control thermal transport by interference, as demonstrated in the low-frequency regime with elastic waves and sounds. In this article, we focus on high-frequency phonons and review the thermal transport in semiconductor PnCs. This comprehensive review provides an understanding of recent studies and trends, organized as theoretical and experimental, in terms of the quasiparticle and wave aspects. Phonon ; Materials science ; Thermal ; Quasiparticle ; Thermoelectric effect ; Condensed matter physics ; Dissipation ; Semiconductor ; Thermoelectric materials ; Thermal conductivity ; Nanotechnology ; Engineering physics ; Optoelectronics ; Physics ; Superconductivity Thermal properties of materials ; Acoustic Wave Phenomena Research ; Thermal Radiation and Cooling Technologies
Authors: Zhen Yue | Jitao Li | Jie Li | Chenglong Zheng | Jingyu Liu | Guocui Wang | Hang Xu | Ming-Yang Chen | Yating Zhang | Yan Zhang | Jianquan Yao
Source: Opto-Electronic Science (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Terahertz metasurface zone plates with arbitrary polarizations to a fixed polarization conversion Metasurfaces that can realize the polarization manipulation of electromagnetic waves on the sub-wavelength scale have become an emerging research field. Here, a novel strategy of combining the metasurface and Fresnel zone plate to form a metasurface zone plate is proposed to realize the conversion from nearly arbitrary polarizations to a fixed polarization. Specifically, when one polarized wave is incident on adjacent ring zones constructed by different types of meta-atoms, the transmitted waves generated by odd-numbered and even-numbered ring zones converge at the same focus and superimpose to generate a fixed polarized wave. As function demonstrations, we have designed two types of metasurface zone plates: one is a focused linear polarizer, and the other can convert nearly arbitrary polarized waves into focused circularly polarized waves. The simulated and measured results are consistent with theoretical expectations, suggesting that the proposed concept is flexible and feasible. Our work provides an alternative platform for polarization manipulation and may vigorously promote the development of polarization photonic devices. Polarizer ; Polarization (electrochemistry) ; Optics ; Physics ; Linear polarization ; Terahertz radiation ; Wavelength ; Electromagnetic radiation ; Waveplate ; Zone plate ; Photonics ; Birefringence ; Laser ; Diffraction Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: An‐An Zhang | Duan‐Hui Si | Haibo Huang | Lei Xie | Zhi‐Bin Fang | Tian‐Fu Liu | Rong Cao
Source: Angewandte Chemie International Edition (article, 2022-04-20)
Field: Chemistry — Inorganic Chemistry

Partial Metalation of Porphyrin Moieties in Hydrogen‐Bonded Organic Frameworks Provides Enhanced CO<sub>2</sub> Photoreduction Activity In natural photosynthesis, the architecture of multiproteins integrates more chromophores than redox centers and simultaneously creates a well-controlled environment around the active site. Herein, we demonstrate that these features can be emulated in a prototype hydrogen-bonded organic framework (HOF) through simply varying the proportion of metalated porphyrin in the structure. Further studies demonstrate that changing the metalloporphyrin content not only realizes a fine tuning of the photosensitizer/catalyst ratio, but also alters the microenvironment surrounding the active site and the charge separation efficiency. As a result, the obtained material achieves the challenging overall CO<sub>2</sub> reduction with a high HCOOH production rate (29.8 μmol g<sup>-1</sup> h<sup>-1</sup> , scavenger free), standing out from existing competitors. This work unveils that the degree of metalation is vital to the catalytic activity of the porphryinic framework, presenting as a new strategy to optimize the performance of heterogeneous catalysts. Porphyrin ; Metalation ; Catalysis ; Chromophore ; Chemistry ; Photochemistry ; Redox ; Combinatorial chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; CO2 Reduction Techniques and Catalysts ; Advanced Photocatalysis Techniques
Authors: Jiaru Bai | Liwei Cao | Sebastian Mosbach | Jethro Akroyd | Alexei A. Lapkin | Markus Kraft
Source: JACS Au (review, 2022-01-10)
Field: Materials Science — Materials Chemistry

From Platform to Knowledge Graph: Evolution of Laboratory Automation High-fidelity computer-aided experimentation is becoming more accessible with the development of computing power and artificial intelligence tools. The advancement of experimental hardware also empowers researchers to reach a level of accuracy that was not possible in the past. Marching toward the next generation of self-driving laboratories, the orchestration of both resources lies at the focal point of autonomous discovery in chemical science. To achieve such a goal, algorithmically accessible data representations and standardized communication protocols are indispensable. In this perspective, we recategorize the recently introduced approach based on Materials Acceleration Platforms into five functional components and discuss recent case studies that focus on the data representation and exchange scheme between different components. Emerging technologies for interoperable data representation and multi-agent systems are also discussed with their recent applications in chemical automation. We hypothesize that knowledge graph technology, orchestrating semantic web technologies and multi-agent systems, will be the driving force to bring data to knowledge, evolving our way of automating the laboratory. Computer science ; Interoperability ; Orchestration ; Data science ; Automation ; Graph ; Fidelity ; Software engineering ; Human–computer interaction ; World Wide Web ; Theoretical computer science ; Engineering Machine Learning in Materials Science ; Scientific Computing and Data Management ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yunchao Xie | Kianoosh Sattari | Chi Zhang | Jian Lin
Source: Progress in Materials Science (article, 2022-11-11)
Field: Materials Science — Materials Chemistry

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation Automation ; Computer science ; Artificial intelligence ; Retrofitting ; Systems engineering ; Engineering ; Mechanical engineering Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Electronic and Structural Properties of Oxides