jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fanmeng Wang | Wentao Guo | Minjie Cheng | Shen Yuan | Hongteng Xu | Zhifeng Gao
Source:  (article, 2024-10-20)
Field: Materials Science — Materials Chemistry

MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer, such as plasticity, conductivity, bio-compatibility, and so on, are highly correlated with its 3D structure. However, existing polymer property prediction methods heavily rely on the information learned from polymer SMILES sequences (P-SMILES strings) while ignoring crucial 3D structural information, resulting in sub-optimal performance. In this work, we propose MMPolymer, a novel multimodal multitask pretraining framework incorporating polymer 1D sequential and 3D structural information to encourage downstream polymer property prediction tasks. Besides, considering the scarcity of polymer 3D data, we further introduce the "Star Substitution" strategy to extract 3D structural information effectively. During pretraining, in addition to predicting masked tokens and recovering clear 3D coordinates, MMPolymer achieves the cross-modal alignment of latent representations. Then we further fine-tune the pretrained MMPolymer for downstream polymer property prediction tasks in the supervised learning paradigm. Experiments show that MMPolymer achieves state-of-the-art performance in downstream property prediction tasks. Moreover, given the pretrained MMPolymer, utilizing merely a single modality in the fine-tuning phase can also outperform existing methods, showcasing the exceptional capability of MMPolymer in polymer feature extraction and utilization. Computer science ; Property (philosophy) ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Albert Gili | Georg Brösigke | Mudassar Javed | Emiliano Dal Molin | Philipp Isbrücker | Jens‐Uwe Repke | Franziska Heß | Aleksander Gurlo | Reinhard Schomäcker | Maged F. Bekheet
Source: Angewandte Chemie International Edition (article, 2024-12-23)
Field: Materials Science — Materials Chemistry

Performance and Stability of Corundum‐type In<sub>2</sub>O<sub>3</sub> Catalyst for Carbon Dioxide Hydrogenation to Methanol Carbon dioxide hydrogenation to methanol is a key chemical reaction to store energy in chemical bonds, using carbon dioxide as an energy sink. Indium oxide is amongst the most promising candidates for replacing the copper and zinc oxide catalyst, which is industrially applied for syngas mixtures but less idoneous for educts with carbon dioxide due to instability reasons. The polymorph of indium oxide and the operating conditions remain to be optimized for optimal and stable performance. Indium oxide catalysts containing different rhombohedral and cubic phase ratios were synthesized using a solvothermal method and evaluated in an ideally mixed gas phase reactor. The pure rhombohedral catalyst shows the best performance in terms of yield to methanol, selectivity, and stability. The phase stability was assessed using synchrotron in situ XRD and Rietveld refinement, shedding light on the stability of the different phases at extended operating conditions. Depending on the flow rate, temperature, and hydrogen partial pressure, a rhombohedral to cubic transition occurs, ultimately yielding inactive metallic indium. If present, cubic In<sub>2</sub>O<sub>3</sub> serves as nuclei to induce the cubic to rhombohedral transition, hampering performance. These results allow for a more rational catalyst design and fine-tuning of the operating conditions to ensure optimal and stable performance. Methanol ; Catalysis ; Carbon dioxide ; Corundum ; Chemical engineering ; Materials science ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Composite material ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Carbon Dioxide Capture Technologies
Authors: Hari Prashanth Palani Velayuda Shanmugasundram | Elammaran Jayamani | Kok Heng Soon
Source: Renewable and Sustainable Energy Reviews (article, 2024-11-11)
Field: Materials Science — Polymers and Plastics

Review: Classification, theories, and methodologies concerning bio-based polymer dielectric composites This work offers a bibliographic review in the field of biopolymer composite fabrication that seeks bio-based polymers and other materials currently used in the electrical and electronics industries. Highly acclaimed polymers, including synthetic polymers, have been included in this review and their dielectric properties are critically reviewed. In addition, this review consists of all the classified biopolymers that have been used for dielectric applications and the potential filler materials have been thoroughly discussed. Existing dielectric theories, mathematical models and polarization phenomenon related to dielectric polymer composites have been visually represented and factually explained for the betterment of conceptual understanding and experimental evaluations. In an ever-growing material science discipline, this review analysis has covered the potential use of biopolymers, organoclays, and other fillers that may ensemble together to perform in the electronics industry. The limitations involved in this analysis, optimization in methods of fabrication and views related to future direction of polymer composite research has been suggested. Furthermore, the practical approach for functionalization of filler materials and their ethical use in industry for reducing waste products have been considered in this review. Furthermore, this review offers a vivid perspective of using cleaner methods of production, fabrication and usage of materials that encompasses green polymers, fillers with low carbon footprint and sustainable incorporation of chemical products were assessed for their application in microelectronics. • Polymer bio-composites allow themselves to be fine-tuned for dielectric applications. • Biopolymers matrices permit functionalization through nano-fillers and reinforcers. • Tunable dielectric composites offer nominal properties for PCB design framework. • Most critiqued polymers include PLA, PHA and Chitosan used in composite fabrication. Composite material ; Dielectric ; Materials science Natural Fiber Reinforced Composites ; Dielectric materials and actuators ; Polymer Nanocomposites and Properties
Authors: Junghye Lee | Dajin Park | Eunji Jin | Soochan Lee | Jinhyu Lee | Hyunchul Oh | Wonyoung Choe
Source: Advanced Functional Materials (article, 2024-09-17)
Field: Chemistry — Inorganic Chemistry

Programmable Merged‐Net Porphyrinic Metal–Organic Frameworks for Water Sorption Abstract Porous materials have attracted considerable interest as water sorbents due to their potential in a broad range of water sorption‐related applications. Metal–organic frameworks (MOFs) are particularly notable for their high porosity and tunability. However, their limited hydrolytic stability often results in pore collapse, which significantly hinders their water sorption performance. To address this issue, an innovative design strategy based on reticular chemistry is essential to enhance structural stability and ensure efficient water sorption. Herein, a novel synthetic approach for constructing a merged‐net MOF structure using metallolinkers is introduced. Specifically, a porphyrin linker is employed to successfully synthesize a porphyrin‐based merged‐net MOF, UPF‐5. This MOF demonstrates significantly enhanced hydrolytic stability and improved water sorption performance while maintaining high pore volume. Additionally, the structure of UPF‐5 allows for the modification of accessible Zr 6 nodes, enabling control over the pore environments and fine‐tuning the water sorption properties. This programmable synthetic strategy for porphyrin‐based merged‐net MOFs not only significantly enhances the structural stability for practical applications, including water sorption, but also advances reticular chemistry by discovering unprecedented topologies in MOF chemistry. Materials science ; Sorption ; Metal-organic framework ; Nanotechnology ; Chemical engineering ; Adsorption ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanomaterials for catalytic reactions
Authors: Huijia Luo | Han Wang | Songqing Zhang | Junliang Liu | Yongling Ren | Cailei Yuan | Wen Lei
Source: Journal of Alloys and Compounds (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Controlled growth of high-quality β-Ag2Se nanowires and their applications in near-infrared photodetection This work reports the controlled growth of single-crystalline β-Ag 2 Se nanowires and their application in near-infrared photodetection. High-quality Ag 2 Se nanowires with an orthorhombic crystal structure are grown via the chemical vapor deposition method with a length up to 32.8 μ m and a diameter down to 52.1 nm. By fine-tuning the growth parameters such as total tube inner pressure and precursor temperature, the length of Ag 2 Se nanowires can be precisely controlled. A dynamic growth model is also introduced to interpret the growth mechanism of Ag 2 Se nanowires. Two-terminal photodetectors based on single Ag 2 Se nanowire are fabricated and show competitive photodetection performance compared to that of other silver chalcogenide nanomaterial-based photodetectors. At room temperature, the fabricated Ag 2 Se nanowire-based photodetector exhibits a broadband response range of 400–1064 nm at a bias voltage of 2 V, while the peak photo-response performance is obtained in the near-infrared region. Under 830 nm light illumination, the maximum responsivity, specific detectivity, rise time and decay time are measured and calculated to be 99.6 mA/W and 4.01 × 10 6 Jones, 23.84 ms and 47.6 ms, respectively, demonstrating its potential in uncooled near-infrared photodetector applications. • High-quality Ag 2 Se nanowires with an orthorhombic crystal structure were grown via the chemical vapor deposition method. • The length of Ag 2 Se nanowires was precisely controlled by fine-tuning the total tube inner pressure and precursor temperature. • A dynamic growth model was introduced to interpret the growth mechanism of Ag 2 Se nanowires. • A NIR photodetector based on single Ag 2 Se NW was fabricated, which presents excellent device performance. Photodetection ; Nanowire ; Infrared ; Materials science ; Optoelectronics ; Quality (philosophy) ; Nanotechnology ; Optics ; Photodetector ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Minjuan Cai | Huibin Qiu | Xiaoping Chen | Xudong Wang | Zhixiong Cai
Source: Chemical Engineering Journal (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Extension of phosphorescence and delayed fluorescence lifetime of carbon dots using substrate-assisted method Phosphorescence ; Fluorescence ; Substrate (aquarium) ; Extension (predicate logic) ; Carbon fibers ; Photochemistry ; Materials science ; Nanotechnology ; Chemistry ; Computer science ; Optics ; Physics Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Jingshuai Li | Bin Jiang | Liu Yang | Yongli Sun | Haojie Li | Haochen Shen | Haozhen Dou | Xiaoming Xiao | Mi Xu | Yong Zhai | Congcong Zhang | Luhong Zhang | Zhongwei Chen
Source: Angewandte Chemie International Edition (article, 2024-08-28)
Field: Materials Science — Materials Chemistry

Customized Heteronuclear Dual Single‐Atom and Cluster Assemblies via D‐Band Orchestration for Oxygen Reduction Reaction Advanced oxygen reduction reaction (ORR) catalysts, integrating with well-dispersed single atom (SA) and atomic cluster (AC) sites, showcase potential in bolstering catalytic activity. However, the precise structural modulation and in-depth investigation of their catalytic mechanisms pose ongoing challenges. Herein, a proactive cluster lockdown strategy is introduced, relying on the confinement of trinuclear clusters with metal atom exchange in the covalent organic polymers, enabling the targeted synthesis of a series of multicomponent ensembles featuring FeCo (Fe or Co) dual-single-atom (DSA) and atomic cluster (AC) configurations (FeCo-DSA/AC) via thermal pyrolysis. The designed FeCo-DSA/AC surpasses Fe- and Co-derived counterparts by 18 mV and 49 mV in ORR half-wave potential, whilst exhibiting exemplary performance in Zn-air batteries. Comprehensive analysis and theoretical simulation elucidate the enhanced activity stems from adeptly orchestrating d<sub>z</sub> <sup>2</sup>-d<sub>xz</sub> and O 2p orbital hybridization proximate to the Fermi level, fine-tuning the antibonding states to expedite OH* desorption and OOH* formation, thereby augmenting catalytic activity. This work elucidates the synergistic potentiation of active sites in hybrid electrocatalysts, pioneering innovative targeted design strategies for single-atom-cluster electrocatalysts. Heteronuclear molecule ; Orchestration ; Cluster (spacecraft) ; Dual (grammatical number) ; Reduction (mathematics) ; Oxygen reduction reaction ; Atom (system on chip) ; Oxygen ; Chemistry ; Crystallography ; Materials science ; Nanotechnology ; Computer science ; Stereochemistry ; Nuclear magnetic resonance spectroscopy ; Embedded system ; Operating system ; Physical chemistry ; Organic chemistry ; Art ; Mathematics ; Geometry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electronic and Structural Properties of Oxides
Authors: Mangesh Bhendale | Riya Sharma | Jayant K. Singh
Source: Macromolecules (article, 2024-12-12)
Field: Chemistry — Organic Chemistry

Effect of Block Copolymer Concentration and Water–Ethanol Ratio on Phase Transitions of Pluronics Using Molecular Dynamics Simulations Pluronics, also known as poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) (PEO–PPO–PEO) block copolymers (BCP), are recognized for their ability to self-assemble into diverse mesophases, making them valuable in designing materials with tailored properties for applications in drug delivery and nanotechnology. Although the formation of these self-assembled structures is achieved by the widely utilized method of modulating the solvent–cosolvent composition, a comprehensive understanding of their underlying mechanism and phase transition behavior still remains elusive. Here, we used coarse-grained molecular dynamics simulations to explore the self-assembly of different triblock copolymers in a water/ethanol mixture with different compositions. The investigation includes an exploration of the impact of BCP concentration and the PPO/PEO block ratio on cosolvent-induced self-assembly. The outcomes unveil a diverse array of mesophases formed by BCP within the ternary BCP/water/ethanol mixture. We observed that the cosolvent-induced morphological transitions are governed by the selective affinity of PPO and PEO blocks toward the solvent and cosolvent. It also alters the local chemical environment and conformational changes in individual BCP chains. Additionally, we find that the influence of solvent–cosolvent composition is significant at low BCP composition, instigating an unimeric-to-micellar phase transition, while at high BCP composition, the PPO/PEO block ratio dominates the effect of solvent–cosolvent composition and determines the self-assembled morphology. Our results offer fundamental insights, serving as a guide to control the morphology of BCP self-assembly by fine-tuning the solvent–cosolvent ratio. Ethylene oxide ; Copolymer ; Propylene oxide ; Solvent ; Chemical engineering ; Ternary operation ; Phase (matter) ; Oxide ; Poloxamer ; Chemistry ; Molecular dynamics ; Self-assembly ; Polymer chemistry ; Materials science ; Polymer ; Organic chemistry ; Computational chemistry Advanced Polymer Synthesis and Characterization ; Surfactants and Colloidal Systems ; Block Copolymer Self-Assembly
Authors: Mingyang Zhang | Yifan Miao | Can Zhao | Tong Liu | Xiyan Wang | Zixuan Wang | Wenxin Zhong | Zhonggui He | Chutong Tian | Jin Sun
Source: Asian Journal of Pharmaceutical Sciences (article, 2024-03-30)
Field: Materials Science — Biomaterials

Fine-tuning the activation behaviors of ternary modular cabazitaxel prodrugs for efficient and on-target oral anti-cancer therapy The disulfide bond plays a crucial role in the design of anti-tumor prodrugs due to its exceptional tumor-specific redox responsiveness. However, premature breaking of disulfide bonds is triggered by small amounts of reducing substances (<i>e.g.</i>, ascorbic acid, glutathione, uric acid and tea polyphenols) in the systemic circulation. This may lead to toxicity, particularly in oral prodrugs that require more frequent and high-dose treatments. Fine-tuning the activation kinetics of these prodrugs is a promising prospect for more efficient on-target cancer therapies. In this study, disulfide, steric disulfide, and ester bonds were used to bridge cabazitaxel (CTX) to an intestinal lymph vessel-directed triglyceride (TG) module. Then, synthetic prodrugs were efficiently incorporated into self-nanoemulsifying drug delivery system (corn oil and Maisine CC were used as the oil phase and Cremophor EL as the surfactant). All three prodrugs had excellent gastric stability and intestinal permeability. The oral bioavailability of the disulfide bond-based prodrugs (CTX-(C)S-(C)S-TG and CTX-S-S-TG) was 11.5- and 19.1-fold higher than that of the CTX solution, respectively, demonstrating good oral delivery efficiency. However, the excessive reduction sensitivity of the disulfide bond resulted in lower plasma stability and safety of CTX-S-S-TG than that of CTX-(C)S-(C)S-TG. Moreover, introducing steric hindrance into disulfide bonds could also modulate drug release and cytotoxicity, significantly improving the anti-tumor activity even compared to that of intravenous CTX solution at half dosage while minimizing off-target adverse effects. Our findings provide insights into the design and fine-tuning of different disulfide bond-based linkers, which may help identify oral prodrugs with more potent therapeutic efficacy and safety for cancer therapy. Prodrug ; Chemistry ; Bioavailability ; Pharmacology ; Drug delivery ; Pharmacokinetics ; Combinatorial chemistry ; Biochemistry ; Organic chemistry ; Medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Advanced Drug Delivery Systems
Authors: Riccardo Pedrazzani | Sofia Kiriakidi | Magda Monari | Irene Lazzarini | Giulio Bertuzzi | Carlos Silva López | Marco Bandini
Source: ACS Catalysis (article, 2024-04-08)
Field: Chemistry — Organic Chemistry

Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis Fluorinated JohnPhos-type ligands are proposed as accelerating tools in homogeneous gold(I) catalysis, with PedroPhosAuCl (Cat1) as the most efficient one. The ligands as well as the corresponding gold complexes were synthesized in high yields and fully characterized also via single-crystal X-ray diffraction. A secondary interaction between the distal phenyl ring of the phosphane ligand and the metal center is identified as key for the fine-tuning of the overall catalytic performance of the complexes. In particular, kinetic as well as computational analysis revealed that by accommodating F atoms on the biphenyl pendant of the ligand, more reactive organo-gold intermediates are realized toward subsequent nucleophilic condensations. The gold-catalyzed indole-hydroarylation of 1,6-enynes and the intramolecular hydroindolynation of alkynes have been adopted as benchmark reactions to exemplify these accelerating effects. Ligand (biochemistry) ; Catalysis ; Chemistry ; Biphenyl ; Intramolecular force ; Phosphine ; Nucleophile ; Indole test ; Homogeneous catalysis ; Ring (chemistry) ; Combinatorial chemistry ; Nucleophilic addition ; Stereochemistry ; Organic chemistry Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Organometallic Complex Synthesis and Catalysis
Authors: Wentao Dai | Tingting Liu | Qixia Bai | Zhe Zhang | Pingshan Wang | Wei Lu | Qi Zhang
Source: Science China Chemistry (article, 2024-03-26)
Field: Chemistry — Organic Chemistry

Selective synthesis of heteroleptic Pd2A3B-cages: modulating size-preference of supramolecular hosts via endo-functionalization Surface modification ; Supramolecular chemistry ; Chemistry ; Preference ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Molecule ; Mathematics Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Micro and Nano Robotics
Authors: Zhe Zhang | Jingjing Ji | Md. Shahadat Hossain | B. A. Bailey | Shikha Nangia | Davoud Mozhdehi
Source: Soft Matter (article, 2024-01-01)
Field: Materials Science — Biomaterials

Lipidation alters the phase-separation of resilin-like polypeptides Biology exploits biomacromolecular phase separation to form condensates, known as membraneless organelles. Despite significant advancements in deciphering sequence determinants for phase separation, modulating these features <i>in vivo</i> remains challenging. A promising approach inspired by biology is to use post-translational modifications (PTMs)-to modulate the amino acid physicochemistry instead of altering protein sequences-to control the formation and characteristics of condensates. However, despite the identification of more than 300 types of PTMs, the detailed understanding of how they influence the formation and material properties of protein condensates remains incomplete. In this study, we investigated how modification with myristoyl lipid alters the formation and characteristics of the resilin-like polypeptide (RLP) condensates, a prototypical disordered protein with upper critical solution temperature (UCST) phase behaviour. Using turbidimetry, dynamic light scattering, confocal and electron microscopy, we demonstrated that lipidation-in synergy with the sequence of the lipidation site-significantly influences RLPs' thermodynamic propensity for phase separation and their condensate properties. Molecular simulations suggested these effects result from an expanded hydrophobic region created by the interaction between the lipid and lipidation site rather than changes in peptide rigidity. These findings emphasize the role of "sequence context" in modifying the properties of PTMs, suggesting that variations in lipidation sequences could be strategically used to fine-tune the effect of these motifs. Our study advances understanding of lipidation's impact on UCST phase behaviour, relevant to proteins critical in biological processes and diseases, and opens avenues for designing lipidated resilins for biomedical applications like heat-mediated drug elution. Lipid-anchored protein ; Phase (matter) ; Sequence (biology) ; Key (lock) ; Chemistry ; Materials science ; Biology ; Ecology ; Biochemistry ; Organic chemistry Silk-based biomaterials and applications ; Glycosylation and Glycoproteins Research ; Nuclear Structure and Function