jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bohayra Mortazavi | Timon Rabczuk | Xiaoying Zhuang
Source: Machine learning for computational science and engineering (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Exploring the structural stability, thermal and mechanical properties of nanoporous carbon nitride nanosheets using a transferrable machine learning interatomic potential Abstract Nanoporous carbon nitride nanosheets (NPCNNs) currently stand as one of the most promising classes of two-dimensional materials, exhibiting exceptional properties, wide range of applications and continuous experimental realization of novel structures. However, from a theoretical standpoint, detecting their most stable configurations and accurately evaluating their mechanical and thermal properties are challenging. To effectively address these obstacles, here for the first time we have developed a transferable machine learning interatomic potential (MLIP), capable of substantially facilitating the detection of dynamically stable configurations. Through comprehensive analysis of the mechanical properties of diverse NPCNNs, it is shown that the developed model could with negligible computational cost and remarkable accuracy reproduce directional-dependent stress–strain curves and failure mechanisms predicted by density functional theory calculations. It is furthermore shown that the developed model could conveniently detect the complex corrugated stable configurations, and moreover highlight that the resulting mechanical and electronic properties might be considerably different from their dynamically unstable flat counterparts. The developed transferable MLIP can thus offer an accurate and fast solution to explore the structural stability, and mechanical responses at ground state, and moreover investigate the temperature dependent properties of the NPCNNs, thus substantially facilitating deeper insights into their physical properties and potential applications. Nanoporous ; Materials science ; Thermal stability ; Stability (learning theory) ; Nitride ; Thermal ; Carbon nitride ; Structural stability ; Interatomic potential ; Carbon fibers ; Nanotechnology ; Composite material ; Molecular dynamics ; Computer science ; Chemical engineering ; Structural engineering ; Chemistry ; Engineering ; Thermodynamics ; Machine learning ; Physics ; Computational chemistry ; Composite number Graphene research and applications ; Machine Learning in Materials Science ; Advanced Memory and Neural Computing
Authors: Jianing Xia | Ruixue Fu | Zhen Li | Yaping Ding | Hongbin Zhao | Daixin Ye
Source: Talanta (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

Graphyne-supported manganese single-atom nanozyme sensor array for bisphenol identification Chemistry ; Manganese ; Bisphenol A ; Identification (biology) ; Graphyne ; Atom (system on chip) ; Environmental chemistry ; Organic chemistry ; Computational chemistry ; Epoxy ; Density functional theory ; Embedded system Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Yilin Yu | Xinyi Zhu | Shiqi Jiang | Shuangshuang Wu | Yu Zhao | Lingli Zhang | Liping Song | Youju Huang
Source: Advanced Science (article, 2024-08-12)
Field: Chemistry — Organic Chemistry

Cephalopods’ Skin‐Inspired Design of Nanoscale Electronic Transport Layers for Adaptive Electrochromic Tuning Cephalopods can change their skin color by using high-speed electron transduction among receptors, neural networks, and pigmentary effectors. However, it remains challenging to realize a neuroelectrical transmission system like that found in cephalopods, where electrons/ions transmit on nanoscale, which is crucial for fast adaptive electrochromic tuning. Inspired by that, hereby an ideal, rapidly responsive, and multicolor electrochromic biomimetic skin is introduced. Specifically, the biomimetic skin comprises W<sub>18</sub>O<sub>49</sub> nanowires (NWs) that are either colorless or blue, Au nanoparticles@polyaniline (Au NPs@PANI) ranging from green to pink, and a flexible conductive substrate. As the applied voltage changes from 0.4 V to -0.7 V and back to 0 V, the color of the biomimetic skin transforms from green to blue and ultimately to pink. This color change is attributed to the electrically induced redox reaction of Au NPs@PANI and W<sub>18</sub>O<sub>49</sub> NWs, triggered by the transfer of electrons and ions. Furthermore, the high versatility and adaptability of electrical stimulus enable the creation of a highly interactive electrochromic biomimetic skin system through the integration of sensitive acoustic sensors, providing a perfect environment-responsive platform. This work provides a biomimetic multicolor electrochromic skin that depends on electron/ion transfer on nanoscale, expands potential uses for camouflage skin. Electrochromism ; Materials science ; Nanotechnology ; Electronic skin ; Nanoscopic scale ; Electron transfer ; Ion ; Optoelectronics ; Electrode ; Chemistry ; Photochemistry Polydiacetylene-based materials and applications ; Cephalopods and Marine Biology ; Tactile and Sensory Interactions
Authors: Amanda L. McCahill | Tianren Zhang | Jeffery G. Saven | Christopher J. Kloxin | Darrin J. Pochan
Source: ACS Nano (article, 2024-09-04)
Field: Materials Science — Biomaterials

Peptide Bundlemer Networks or Lattices: Controlling Cross-Linking and Self-Assembly Using Protein-like Display of Chemistry Coiled-coil 'bundlemer' peptides were selectively modified with allyloxycarbonyl (alloc)-protected lysine, a non-natural amino acid containing an alkene on its side chain. The specific display of this alkene from the coiled-coil surface with protein-like specificity enabled this residue to be used as a covalent linkage for creating peptide networks with controllable properties or as a physical linkage for the self-assembly of bundlemers into unexpected, intricate lattices driven by the hydrophobic nature of the side chain. For network formation, peptides were modified with both alloc-protected lysine and cysteine amino acids for solution assembly into solvent-swollen films and subsequent covalent cross-linking via thiol-ene photo click reactions. The degree of network cross-linking, as determined by rheometry, was finely tuned by varying the specific spatial display of reactive groups on the bundlemer building block particles, transitioning between intrabundle and interbundle cross-linking. The designed display of alloc groups from the center of the bundlemer building block also prompted particle self-assembly into an unexpected intricate lattice with a porous morphology. The lattices were studied in a variety of solution conditions using transmission electron microscopy, cryotransmission electron microscopy, and small-angle X-ray scattering. The approximate particle arrangement in the lattice was determined by using coarse-grained modeling and machine learning optimization techniques along with experimental methods. The proposed truss-like face-centered cubic packing of the alloc-functionalized bundlemers agrees well with the experimental results. Self-assembly ; Covalent bond ; Alkene ; Chemistry ; Amino acid ; Peptide ; Side chain ; Crystallography ; Materials science ; Polymer ; Organic chemistry ; Biochemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials
Authors: Hajar Hosseini | Connor J. Herring | Chukwudi F. Nwaokorie | Gloria A Sulley | M. M. Montemore
Source: The Journal of Physical Chemistry C (review, 2024-10-17)
Field: Materials Science — Materials Chemistry

Computational Design of Catalysts with Experimental Validation: Recent Successes, Effective Strategies, and Pitfalls Computation has long proven useful in understanding heterogeneous catalysts and rationalizing experimental findings. However, computational design with experimental validation requires somewhat different approaches and has proven more difficult. In recent years, there have been increasing successes in such computational design with experimental validation. In this Perspective, we discuss some of these recent successes and the methodologies used. We also discuss various design strategies more broadly, as well as approximations to consider and pitfalls to try to avoid when designing for experiment. Overall, computation can be a powerful and efficient tool in guiding catalyst design but must be combined with a strong fundamental understanding of catalysis science to be most effective in terms of both choosing the design methodology and choosing which materials to pursue experimentally. Computer science ; Management science ; Engineering Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: Francis L. C. Morgan | Ivo Anton Octave Beeren | Jurica Bauer | Lorenzo Moroni | Matthew B. Baker
Source: Journal of the American Chemical Society (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

Structure–Reactivity Relationships in a Small Library of Imine-Type Dynamic Covalent Materials: Determination of Rate and Equilibrium Constants Enables Model Prediction and Validation of a Unique Mechanical Softening in Dynamic Hydrogels The development of next generation soft and recyclable materials prominently features dynamic (reversible) chemistries such as host-guest, supramolecular, and dynamic covalent. Dynamic systems enable injectability, reprocessability, and time-dependent mechanical properties. These properties arise from the inherent relationship between the rate and equilibrium constants (RECs) of molecular junctions (cross-links) and the resulting macroscopic behavior of dynamic networks. However, few examples explicitly measure RECs while exploring this connection between molecular and material properties, particularly for polymeric hydrogel systems. Here we use dynamic covalent imine formation to study how single-point compositional changes in NH<sub>2</sub>-terminated nucleophiles affect binding constants and resulting hydrogel mechanical properties. We explored both model small molecule studies and model polymeric macromers, and found >3-decade change in RECs. Leveraging established relationships in the literature, we then developed a simple model to describe the cross-linking equilibrium and predict changes in hydrogel mechanical properties. Interestingly, we observed that a narrow ≈2-decade range of <i>K</i><sub>eq</sub>'s determine the bound fraction of imines. Our model allowed us to uncover a regime where adding cross-linker before saturation can decrease the cross-link density of a hydrogel. We then demonstrated the veracity of this predicted behavior experimentally. Notably this emergent behavior is not accounted for in covalent hydrogel theory. This study expands upon structure-reactivity relationships for imine formation, highlighting how quantitative determination of RECs facilitates predicting macroscopic behavior. Furthermore, while the present study focuses on dynamic covalent imine formation, the underlying principles of this work are applicable to the general bottom-up design of soft and recyclable dynamic materials. Chemistry ; Self-healing hydrogels ; Covalent bond ; Imine ; Reactivity (psychology) ; Softening ; Equilibrium constant ; Dynamic equilibrium ; Reaction rate constant ; Dynamic covalent chemistry ; Dynamic mechanical analysis ; Polymer chemistry ; Computational chemistry ; Organic chemistry ; Physical chemistry ; Kinetics ; Molecule ; Composite material ; Polymer Advanced Polymer Synthesis and Characterization ; Supramolecular Chemistry and Complexes ; Polymer composites and self-healing
Authors: Zhaorui Zhang | Xiao Han | Junhong Zhang | Yunyun Dong | Jinsheng Zhao | Qian Xu | Ningqiang Zhang
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Revolutionizing photothermal CO₂ hydrogenation with ceria-based catalysts In the context of achieving carbon neutrality, CO<sub>2</sub> catalytic conversion technologies are effective in reducing atmospheric CO<sub>2</sub> concentrations while simultaneously producing renewable products. This approach is seen as a viable method for constructing a new carbon cycle, thereby effectively addressing the issue of global warming. Photothermal CO<sub>2</sub> conversion has recently emerged as a promising research focus due to its high energy utilization efficiency, superior CO<sub>2</sub> conversion, excellent product selectivity, mild operating conditions, low energy consumption and minimal operating costs. Cerium oxide (CeO<sub>2</sub>) has been widely used in photothermal catalysis due to its unique chemical properties, particularly when used as a support material with supported metals, creating distinctive interfacial sites for catalytic reactions. As an emerging star support in photothermal CO<sub>2</sub> conversion, its contributions are equally significant and should not be overlooked. However, to our knowledge, there has been no comprehensive review of CeO<sub>2</sub> applications in catalytic hydrogenation of CO<sub>2</sub>. In this paper, we summarize and discuss CeO<sub>2</sub>-based materials for photothermal CO<sub>2</sub> conversion to value-added products. This research particularly focuses on the synthesis methods of CeO<sub>2</sub>-supported catalysts, the history of CeO<sub>2</sub> in photothermal catalysis, types of photothermal catalytic reactors, unique characterization methods for the photothermal catalysts and the photothermal CO<sub>2</sub> hydrogenation reactions by CeO<sub>2</sub>-based catalysts. Perspectives related to further challenges and future directions for photothermal CO<sub>2</sub> hydrogenation are also provided. Catalysis ; Photothermal therapy ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Yang Yang | Guocheng Wang | Shuaishuai Lei | Haoyu Xiao | Haiping Yang | Hanping Chen
Source: Waste Management (article, 2024-02-20)
Field: Materials Science — Polymers and Plastics

Coupling dechlorination and catalytic pyrolysis to produce carbon nanotubes from mixed polyvinyl chloride and polyethylene Polyvinyl chloride ; Polyethylene ; Pyrolysis ; Catalysis ; Carbon nanotube ; Carbon fibers ; Coupling (piping) ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Composite material ; Engineering Polymer Science and PVC ; Nanotechnology research and applications ; Nanoparticles: synthesis and applications
Authors: William Trewby | Mahdi Tavakol | Ygor Morais Jaques | Kislon Voı̈tchovsky
Source: Materials Today Physics (article, 2024-04-26)
Field: Chemistry — Electrochemistry

Towards local tracking of solvated metal ions at solid-liquid interfaces The dynamics of individual solvated ions near solid surfaces is the driving force behind numerous interfacial processes, from electrochemical reactions to charge storage, mineral growth, biosignalling and bioenergetics. The precise system behaviour is delicately dependent on the atomistic and molecular details of the interface and remains difficult to capture with generalisable, analytical models. Reported dynamics can vary by orders of magnitude depending on microscopic details of the solvent, ions and/or surface chemistry. Experimentally, tracking single solvated ions as they move at or along interfaces remains highly challenging. This is, to some extent, offset by simulations that can provide precise atomistic insights, but usually over limited timescales. The aim of this review is to provide an overview of this highly interdisciplinary field, its achievements and remaining challenges, reviewing both experimental and computational results. Starting from the well accepted continuum description of dissolved ions at solid-liquid interfaces, we outline the challenges of deriving local information, illustrating the discussion with a range of selected studies. We explore the challenges associated with simultaneously achieving the spatial and temporal resolution needed to gain meaningful, yet contextual insights of single ions’ dynamics. Based on the current studies, we anticipate the future developments in the field, outlining remaining challenges and opportunities. Materials science ; Ion ; Tracking (education) ; Metal ions in aqueous solution ; Chemical physics ; Metal ; Chemical engineering ; Nanotechnology ; Inorganic chemistry ; Metallurgy ; Organic chemistry Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Analytical Chemistry and Sensors
Authors: Cenk Kaya
Source: Hydrogen (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Sodium Borohydride (NaBH4) as a Maritime Transportation Fuel Hydrogen (H2) storage is one of the most problematic issues regarding the widespread use of hydrogen, and solid-state hydrogen storage materials are promising in this regard. Hydrogen storage by sodium borohydride (NaBH4) takes attention with its advantages and idiosyncratic properties. In this study, potentials and challenges of sodium borohydride are evaluated considering storage conditions, safety, hydrogen purity, storage capacity, efficiency, cost, and the maturity. Moreover, marine use of NaBH4 is demonstrated, and the pros and cons of the NaBH4 hydrogen storage method are stated. According to evaluations, whereas advantages can be sorted as fuel availability, fuel recyclability, mild storage conditions, exothermicity of reaction, pressure flexibility, and H2 purity, challenges can be sorted as high costs, catalyst deactivation, regeneration, and practical/technical implementation issues. The great potential of NaBH4 marine use (against road/aerial vehicles) is water availability, no need to carry all the required water for the entire journey, and reduced system weight/volume by this way. Sodium borohydride ; Hydrogen storage ; Flexibility (engineering) ; Environmental science ; Hydrogen ; Waste management ; Process engineering ; Computer science ; Chemistry ; Engineering ; Catalysis ; Mathematics ; Organic chemistry Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Taeha Lee | Jeongmin Park | Seung Hyeon Oh | Da Yeon Cheong | Seokbeom Roh | Jae Hyun You | Yoochan Hong | Gyudo Lee
Source: ACS Omega (article, 2024-03-20)
Field: Materials Science — Polymers and Plastics

Glucose Oxidase Activity Colorimetric Assay Using Redox-Sensitive Electrochromic Nanoparticle-Functionalized Paper Sensors Glucose oxidase (GOx) activity assays are vital for various applications, including glucose metabolism estimation and fungal testing. However, conventional methods involve time-consuming and complex procedures. In this study, we present a colorimetric platform for in situ GOx activity measurement utilizing redox-sensitive electrochromic nanoparticles based on polyaniline (PAni). The glucose-adsorbed colorimetric paper sensor, herein termed Glu@CPS, is created by immobilizing ferrocene and glucose onto paper substrates that have been functionalized with PAni nanoparticles. Glu@CPS not only demonstrated rapid detection (within 5 min) but also exhibited remarkable selectivity for GOx and a limit of detection as low as 1.25 μM. Moreover, Glu@CPS demonstrated consistent accuracy in the measurement of GOx activity, exhibiting no deviations even after being stored at ambient temperature for a duration of one month. To further corroborate the effectiveness of this method, we applied Glu@CPS in the detection of GOx activity in a moldy red wine. The results highlight the promising potential of Glu@CPS as a convenient and precise platform for GOx activity measurement in diverse applications including food quality control, environmental monitoring, and early detection of fungal contamination. Glucose oxidase ; Electrochromism ; Detection limit ; Chemistry ; Polyaniline ; Redox ; Biosensor ; Nanoparticle ; Colorimetry ; Adsorption ; Nanotechnology ; Combinatorial chemistry ; Chromatography ; Materials science ; Biochemistry ; Organic chemistry ; Polymer ; Electrode Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Lorenzo A. Mariano | Nguyen Vu Ha Anh | Valerio Briganti | Alessandro Lunghi
Source: Journal of the American Chemical Society (article, 2024-11-27)
Field: Materials Science — Materials Chemistry

Charting Regions of Cobalt’s Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput Study Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of ∼15,000 novel complexes of Co(II) and fully characterize them with multireference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes. Chemistry ; Cobalt ; Chemical space ; Anisotropy ; Throughput ; Space (punctuation) ; Magnetic anisotropy ; Magnetic field ; Inorganic chemistry ; Magnetization ; Quantum mechanics ; Drug discovery ; Physics ; Telecommunications ; Biochemistry Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Advanced NMR Techniques and Applications