jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jianqun Qi | Linfeng Lan | Quan‐Liang Chen | Liang Li | Pancě Naumov | Hong‐Yu Zhang
Source: Angewandte Chemie International Edition (article, 2024-11-19)
Field: Chemistry — Physical and Theoretical Chemistry

Precise Photochemical Post‐Processing of Molecular Crystals Molecular crystals carry a great potential as new soft smart materials, with a plethora of recent examples overcoming the major obstacle of mechanical flexibility, and this research direction holds enormous potential to revolutionize optics, electronics, medicine, and space exploration. However, shaping organic crystals into desired shapes and sizes remains a major practical challenge due to the lack of control over the crystallization process, and the difficulties in mechanical post-processing without introduction of defects that are usually imparted by their soft nature. Here we present an innovative approach that employs photochemical processing for precise and nondestructive cutting of a molecular crystal. Our proposed method uses light to post-process crystals of the desired size and shape, similar to using light to cut other materials. This reaction induces strain, ensuring sharp cleavage without the need for melting or other processes. We further demonstrate the potential of this approach by producing crystals of arbitrary size, which can be used as controllable optical waveguides. Among other potential applications, this method can be used to prepare dynamic crystals, particularly those with aspect ratios crucial for mechanical deformation, such as flexible electronics, soft robotics, and sensing. Flexibility (engineering) ; Nanotechnology ; Materials science ; Electronics ; Soft robotics ; Process (computing) ; Crystal (programming language) ; Mechanical engineering ; Computer science ; Artificial intelligence ; Engineering ; Electrical engineering ; Robot Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Silicone and Siloxane Chemistry
Authors: Yijin Liu | Jianzhi Yang | Fuzhi Cao | Xu Zhang | Shiqiang Zheng
Source: Materials (review, 2024-11-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement of Magnetic Shielding Based on Low-Noise Materials, Magnetization Control, and Active Compensation: A Review Magnetic-shielding technologies play a crucial role in the field of ultra-sensitive physical measurement, medical imaging, quantum sensing, etc. With the increasing demand for the accuracy of magnetic measurement, the performance requirements of magnetic-shielding devices are also higher, such as the extremely weak magnetic field, gradient, and low-frequency noise. However, the conventional method to improve the shielding performance by adding layers of materials is restricted by complex construction and inherent materials noise. This paper provides a comprehensive review about the enhancement of magnetic shielding in three aspects, including low-noise materials, magnetization control, and active compensation. The generation theorem and theoretical calculation of materials magnetic noise is summarized first, focusing on the development of spinel ferrites, amorphous, and nanocrystalline. Next, the principles and applications of two magnetization control methods, degaussing and magnetic shaking, are introduced. In the review of the active magnetic compensation system, the forward and inverse design methods of coil and the calculation method of the coupling effect under the ferromagnetic boundary of magnetic shield are explained in detail, and their applications, especially in magnetocardiography (MCG) and magnetoencephalogram (MEG), are also mainly described. In conclusion, the unresolved challenges of different enhancement methods in materials preparation, optimization of practical implementation, and future applications are proposed, which provide comprehensive and instructive references for corresponding research. Electromagnetic shielding ; Magnetization ; Compensation (psychology) ; Materials science ; Noise (video) ; Magnetic field ; Acoustics ; Computer science ; Condensed matter physics ; Nuclear magnetic resonance ; Electronic engineering ; Physics ; Engineering Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Atomic and Subatomic Physics Research
Authors: Kelly M. Hunter | Francesco Paesani
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Monitoring water harvesting in metal–organic frameworks, one water molecule at a time Metal-organic frameworks (MOFs) have gained prominence as potential materials for atmospheric water harvesting, a vital solution for arid regions and areas experiencing severe water shortages. However, the molecular factors influencing the performance of MOFs in capturing water from the air remain elusive. Among all MOFs, Ni<sub>2</sub>X<sub>2</sub>BTDD (X = F, Cl, Br) stands out as a promising water harvester due to its ability to adsorb substantial amounts of water at low relative humidity (RH). Here, we use advanced molecular dynamics simulations carried out with the state-of-the-art MB-pol data-driven many-body potential to monitor water adsorption in the three Ni<sub>2</sub>X<sub>2</sub>BTDD variants as a function of RH. Our simulations reveal that the type of halide atom in the three Ni<sub>2</sub>X<sub>2</sub>BTDD frameworks significantly influences the corresponding molecular mechanisms of water adsorption: while water molecules form strong hydrogen bonds with the fluoride atoms in Ni<sub>2</sub>F<sub>2</sub>BTDD, they tend to form hydrogen bonds with the nitrogen atoms of the triazolate linkers in Ni<sub>2</sub>Cl<sub>2</sub>BTDD and Ni<sub>2</sub>Br<sub>2</sub>BTDD. Importantly, the large size of the bromide atoms reduces the void volume in the Ni<sub>2</sub>Br<sub>2</sub>BTDD pores, which enable water molecules to initiate an extended hydrogen-bond network at lower RH. These findings not only underscore the prospect for precisely tuning structural and chemical modifications of the frameworks to optimize their interaction with water, but also highlight the predictive power of simulations with the MB-pol data-driven many-body potential. By providing a realistic description of water under different thermodynamic conditions and environments, these simulations yield unique, molecular-level insights that can guide the design and optimization of energy-efficient water harvesting materials. Organic molecules ; Metal-organic framework ; Water body ; Function (biology) ; Environmental science ; Relative humidity ; Molecule ; Environmental engineering ; Chemistry ; Physics ; Meteorology ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Advanced NMR Techniques and Applications
Authors: Lu Qiao | Changbo Lu | Weidong Fan | Zhen‐Zhen Xue | Xiaokang Wang | Zixi Kang | Daofeng Sun
Source: International Journal of Hydrogen Energy (article, 2024-11-05)
Field: Chemistry — Inorganic Chemistry

Metal-organic framework for hydrogen storage: Advances and challenges brought by the new technologies Hydrogen storage ; Hydrogen technologies ; Metal-organic framework ; Materials science ; Process engineering ; Nanotechnology ; Hydrogen ; Computer science ; Environmental science ; Hydrogen fuel ; Chemistry ; Hydrogen economy ; Engineering ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Covalent Organic Framework Applications
Authors: Meirong Huang | Ying Huang | Hui Yang | Wenmu Li
Source: ACS Applied Nano Materials (article, 2024-06-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ti<sub>3</sub>C<sub>2</sub>T<i><sub>x</sub></i> MXene/Fe<sub>3</sub>O<sub>4</sub>/Carbon Fiber Fabric/Water Polyurethane Composite Fabrics for Electromagnetic Interference Shielding and Thermal Management The application of smart devices and artificial intelligence (AI) technologies has led to an increase in electromagnetic interference (EMI) issues. Compared with the traditional metal-based EMI shielding materials, lighter and more efficient polymer-based EMI shielding materials have a broader application prospect. In this work, we utilized electrospinning and calcination techniques to synthesize Fe3O4 nanofibers and employed a layer-by-layer assembly method to create a Ti3C2Tx MXene/Fe3O4/carbon fiber fabric/waterborne polyurethane (Ti3C2Tx MXene/Fe3O4/CFf/WPU) composite fabric. Our findings reveal that this composite fabric possesses superior EMI shielding capabilities. Specifically, the FMC12.5–5 composite material, which contains 12.5 wt % Fe3O4 and 5 wt % Ti3C2Tx, demonstrates remarkable electromagnetic interference (EMI) shielding effectiveness (SE) (up to 43.6 dB) at a mere 0.4 mm thickness with a low MXene content. Meanwhile, the fabric achieves a significant anisotropic thermal conductivity of up to 0.46 W/(m K), fulfilling the in-plane thermal conductivity requirement. Additionally, the sandwich-structured composite exhibits excellent mechanical performance (Young’s modulus is up to 113.5 MPa and tensile strength reaches 15.7 MPa) and is flexible enough to endure repeated bending, folding, and shaping. It maintains a reliable electrothermal conversion capability, achieving temperatures of up to 106 °C at only 2.5 V. This study has expanded the exploration of enhanced electromagnetic interference (EMI) shielding and electrothermal conversion capabilities. Materials science ; Composite number ; Composite material ; Fiber ; Polyurethane ; Carbon fibers Electromagnetic wave absorption materials ; MXene and MAX Phase Materials ; Electrical Contact Performance and Analysis
Authors: Guofu Tian | Dandan Ling | Daohong Zhang | Qiufan Wang
Source: Chemical Engineering Journal (article, 2024-01-28)
Field: Materials Science — Materials Chemistry

Reversible NH4+ intercalation/de-intercalation with phosphate promotion effect in tunnel (NH4)0.25WO3 With the rapid development of human–machine interfaces and artificial intelligence, the high-performance devices with flexibility, wearable, and lightweight are highly required. In this study, we construct a flexible self-powered sensing system by integrating a pressure sensor with ammonium-ion battery which possesses the advantages of environmental friendliness, low cost, and high theoretical power/energy density. One of the key factors for the self-powered system is the design of flexible bifunctional electrode with ammonium-ion storage and pressure sensor ability in a wide pressure sensing range. Herein, we fabricate a phosphate ion decorated tunnel (NH4)0.25WO3 electrode (denotes as P-NWO) for the first time. Benefiting from the expanded tunnel space, excellent structural stability and enhanced electronegativity upon phosphate ion introduction, the P-NWO exhibits superior NH4+ storage capacity of 148.4 mAh/g at a current density of 0.2 A/g. Spectroscopy studies, electrochemical analysis and theoretical calculation suggest a NH4+ insertion with hydrogen bonds formation/breaking mechanism. Furthermore, the P-NWO//PANI battery provides a stable output power supply to the sensors with an excellent cycle stability. Materials science ; Battery (electricity) ; Intercalation (chemistry) ; Electrode ; Ion ; Power density ; Nanotechnology ; Chemical engineering ; Power (physics) ; Inorganic chemistry ; Chemistry ; Engineering ; Thermodynamics ; Physical chemistry MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors ; Advanced Sensor and Energy Harvesting Materials
Authors: Benoit Jordan | Dirk Mohr
Source: International Journal of Plasticity (article, 2024-11-22)
Field: Materials Science — Polymers and Plastics

Training of a physics-based thermo-viscoplasticity model on big data for polypropylene • Performed more than 100 constant velocity and strain rate jump experiments on isotactic polypropylene. • Covered temperatures and strain rates ranging from 25 to 85 °C and 10 –4 to 1 s -1 . • Analyzed effect of the training (and testing) subsets size and to ensure a high generalization ability. • Demonstrated that physics-based models benefit from training procedures relying on big data. • Obtained good agreement of predictions by thermo-viscoplastiicty model with all experimental results. Research on data-driven constitutive models has demonstrated their outstanding ability to provide highly accurate predictions of the general stress-strain response after learning from data only. Here, we demonstrate that physics-based models can equally benefit from training procedures relying on big data. Specifically, we employ the thermo-mechanically coupled viscoplasticity model [Anand, L., Ames, N.M., Srivastava, V., Chester, S., 2009. A thermo-mechanically coupled theory for large deformations of amorphous polymers. Part 1: Formulation. International Journal of Plasticity] to describe the large deformation response of polypropylene. It combines both mechanism-based evolution equations and high mathematical flexibility. More than 100 constant velocity and strain rate jump experiments are performed on flat tensile specimens extracted from 3 mm thick isotactic polypropylene sheets. The exact cross-sectional area is measured with surround DIC, while an IR camera monitored the surface temperature field. The experiments typically reached true strains greater than 0.8 and cover temperatures and strain rates ranging from 25 to 85 °C and 10 –4 to 10 0 s -1 , respectively. Training over 100,000 unique random combinations of experiments is performed to identify all model parameters. The effect of the training (and testing) subsets size and composition is carefully analyzed to ensure a high generalization ability. It is found that training based on 26 randomly-selected experiments leads to the most robust parameter estimates. The obtained model performs remarkably well on all our experiments (among which 70 % are unseen during training) with a root mean square error of less than 1.5 MPa . As a byproduct, we also found that there exists a subset of two specific experiments for training that lead to an equally accurate model for polypropylene. Viscoplasticity ; Polypropylene ; Materials science ; Training (meteorology) ; Mechanical engineering ; Composite material ; Thermodynamics ; Constitutive equation ; Physics ; Finite element method ; Engineering ; Meteorology Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies ; Injection Molding Process and Properties
Authors: Ling Huang | Dezhen Zhao | Xinwen Yan | Xu Liu | Qingqing Sun | Huige Yang | Xuying Liu | Hanyu Jia
Source: Advanced Electronic Materials (article, 2024-10-16)
Field: Materials Science — Polymers and Plastics

Organic Electrochemical Transistors: From Lithography to Large‐Scale Printing Abstract Organic electrochemical transistors (OECTs) have attracted tremendous attention owing to their extensive applications on bioelectronics and neuromorphic computing during recent decades. Printing techniques have provided broad prospects for large‐scale, highly efficient, low‐cost, and low temperature manufacturing of OECTs upon traditional lithography‐based techniques. In this review, the recent progress on printed OECT is comprehensively summarized, covering aspects of ink materials, printing strategies, and emerging applications. In particular, device performance of printed OECTs is taken into comparison upon various printing techniques. Furthermore, printed OECT exhibits powerful potential on applications ranging from biochemical sensors to neuromorphic computing, which also deeply discussed in this review. Finally, critical challenges that printed OECTs have to face are listed, following with one‐by‐one possible solutions and research directions in near future. Materials science ; Lithography ; Transistor ; Nanotechnology ; Electrochemistry ; Scale (ratio) ; Optoelectronics ; Electrode ; Electrical engineering ; Engineering Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Organic Electronics and Photovoltaics
Authors: Özlem Tavukçuoğlu | Nilüfer Evcimen Duygulu | Aylin Altınbay | Fatih Çiftçi
Source: Industrial Crops and Products (article, 2024-10-12)
Field: Materials Science — Materials Chemistry

Green synthesis of silver nanoparticles from Thymus vulgaris and Sambucus nigra extracts in poly (vinyl alcohol) nanofiber matrix: In vitro evaluation Vinyl alcohol ; Sambucus nigra ; In vitro ; Silver nanoparticle ; Matrix (chemical analysis) ; Nanofiber ; Chemistry ; Nanoparticle ; Alcohol ; Botany ; Materials science ; Biology ; Biochemistry ; Nanotechnology ; Organic chemistry ; Chromatography ; Polymer Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Donglin Chen | Jin Sha | Xudong Mei | An Ye | Zhengping Zhao | Xunlin Qiu | Xiaoyun Liu | Yueping Niu | Peiyuan Zuo | Qixin Zhuang
Source: Nature Communications (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Ultralow k covalent organic frameworks enabling high fidelity signal transmission and high temperature electromechanical sensing As integrated circuits have developed towards the direction of complexity and miniaturization, there is an urgent need for low dielectric constant materials to effectively realize high-fidelity signal transmission. However, there remains a challenge to achieve ultralow dielectric constant and ultralow dielectric loss over a wide temperature range, not to mention having excellent thermal conductivity and processability concurrently. We herein prepare dual-linker freestanding covalent organic framework films with tailorable fluorine content via interfacial polymerization. The covalent organic framework possesses an ultralow dielectric constant (1.25 at 1 kHz, ≈1.2 at 6 G band), ultralow dielectric loss (0.0015 at 1 kHz) with a thermal conductivity of 0.48 Wm<sup>-1</sup>K<sup>-1</sup>. We show high-fidelity signal transmission based on the large-sized (>15 cm<sup>2</sup>) COF films, far exceeding the most commercially available polyimide-based printed circuit board. In addition, the covalent organic framework also features excellent electret properties, which allows for active high-temperature electromechanical sensing. The electrode nanogenerator maintains 90% of the output voltage at 120 °C, outperforming the traditional fluorinated ethylene propylene electret. Collectively, this work paves the way for scalable application of ultralow dielectric constant covalent organic framework thin films in signal transmission and electromechanical sensing. High fidelity ; Transmission (telecommunications) ; Covalent bond ; SIGNAL (programming language) ; Materials science ; Fidelity ; Nanotechnology ; Optoelectronics ; Computer science ; Physics ; Telecommunications ; Acoustics Covalent Organic Framework Applications ; Advanced Memory and Neural Computing ; Conducting polymers and applications
Authors: Jakub Smoleń | Piotr Olesik | Bartłomiej Nowacki | Marcin Godzierz | Klaudia Kurtyka | Paweł Chaber | Jan Czakiert | Mateusz Kozioł
Source: Scientific Reports (article, 2024-03-28)
Field: Materials Science — General Materials Science

The influence of UV radiation on the properties of GFRP laminates in underwater conditions Degradation of polymer composites is a significant problem in many engineering aspects. Due to the interaction of various degradation factors during the exploitation of composites, a synergistic effect of destruction is observed. The article describes the phenomena occurring in glass fiber reinforced polyester laminates under the influence of ultraviolet radiation (UV) in an aquatic environment. The laminates were exposed to UV-A, UV-B and UV-C radiation for 1000 h in free-air and underwater conditions. During the test, the materials were immersed at stable depth of 1 mm and 10 mm, respectively. The three-point bending tests performed on the samples after being exposed to UV showed an increase in the flexural strength of the composites. Simultaneously, degradation of the outer surface layer was observed. The degradation removed the thin resin film from the surface which resulted in a direct exposure of the reinforcing fibers to the environment. The transformations taking place in the deeper layers of the composite increased the mechanical strength due to the additional cross-linking reactions excited by the energy arising from the radiation. Moreover, the formation of polymer structures from free styrene remaining after the technological process and the occurrence of free radical reactions as a result of the cage effect was also observed. Fibre-reinforced plastic ; Materials science ; Degradation (telecommunications) ; Composite material ; Polymer ; Bending ; Flexural strength ; Polyester ; Radiation ; Ultraviolet ; Composite number ; Glass fiber ; Composite laminates ; Irradiation ; Underwater ; Ultraviolet radiation ; Chemistry ; Optics Material Properties and Applications ; Mechanical Behavior of Composites ; Structural Analysis of Composite Materials
Authors: Connaire McCready | Kristina Sladekova | Stuart Conroy | José R. B. Gomes | Ashleigh J. Fletcher | Miguel Jorge
Source: Journal of Chemical Theory and Computation (article, 2024-05-31)
Field: Chemistry — Inorganic Chemistry

Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs Comparisons between simulated and experimental adsorption isotherms in MOFs are fraught with challenges. On the experimental side, there is significant variation between isotherms measured on the same system, with a significant percentage (∼20%) of published data being considered outliers. On the simulation side, force fields are often chosen "off-the-shelf" with little or no validation. The effect of this choice on the reliability of simulated adsorption predictions has not yet been rigorously quantified. In this work, we fill this gap by systematically quantifying the uncertainty arising from force field selection on adsorption isotherm predictions. We choose methane adsorption, where electrostatic interactions are negligible, to independently study the effect of the framework Lennard-Jones parameters on a series of prototypical materials that represent the most widely studied MOF "families". Using this information, we compute an adsorption "consensus isotherm" from simulations, including a quantification of uncertainty, and compare it against a manually curated set of experimental data from the literature. By considering many experimental isotherms measured by different groups and eliminating outliers in the data using statistical analysis, we conduct a rigorous comparison that avoids the pitfalls of the standard approach of comparing simulation predictions to a single experimental data set. Our results show that (1) the uncertainty in simulated isotherms can be as large as 15% and (2) standard force fields can provide reliable predictions for some systems but can fail dramatically for others, highlighting systematic shortcomings in those models. Based on this, we offer recommendations for future simulation studies of adsorption, including high-throughput computational screening of MOFs. Force field (fiction) ; Selection (genetic algorithm) ; Field (mathematics) ; Adsorption ; Computer science ; Nanotechnology ; Data science ; Biochemical engineering ; Materials science ; Chemistry ; Machine learning ; Artificial intelligence ; Engineering ; Physical chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Machine Learning in Materials Science