jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaohui Yang | Pei-Bin Kang | Fan-Jie Xu | Yucheng Jin | Yuhang Tang | Yan-Yi Su | Jiang-Pen Qiu | Jun Cheng
Source: Scientia Sinica Chimica (article, 2023-08-16)
Field: Chemistry — Electrochemistry

Artificial intelligence and computational chemistry: a new perspective for electroplating-surface-interface research 电子电镀是以芯片为代表的高端电子制造业核心技术之一，其过程耦合了宏观多场作用下的物质传输与微观界面电化学过程，且受动力学影响。如何利用计算化学的方法来研究其中的电沉积是一个挑战。电极与电镀液构成的界面是电镀过程重要的反应场所，明确电子电镀表界面的双电层结构以及电沉积作用机理能够加快镀液配方的研发效率。本文重点介绍适用于电子电镀表界面机理研究的各类计算方法，包括分子动力学模拟、数值仿真和数据驱动方法，以启发读者充分利用人工智能的技术优势，将适用于各种研究尺度的计算化学方法积极应用到电子电镀表界面基础研究中。 Perspective (graphical) ; Interface (matter) ; Electroplating ; Surface (topology) ; Nanotechnology ; Computer science ; Data science ; Chemistry ; Human–computer interaction ; Materials science ; Artificial intelligence ; Molecule ; Organic chemistry ; Mathematics ; Geometry Electrochemical Analysis and Applications ; Machine Learning in Materials Science ; Ionic liquids properties and applications
Authors: Trevor Gokey | David L. Mobley
Source: ChemRxiv (preprint, 2023-12-13)
Field: Chemistry — Physical and Theoretical Chemistry

Hierarchical clustering of chemical space using binary-encoded SMARTS for building data-driven chemical perception models Molecular mechanics force fields require a chemical perception model to assign parameters to molecules. A recent advancement in force fields is the use of the SMARTS substructure query language as the perception model. Although it is straightforward to write SMARTS patterns to define new force field parameters, it is difficult to manually determine the particular patterns needed to improve performance. Here we present a scheme to automatically generate SMARTS patterns that partitions the data according to a given objective. From this operation we describe how hierarchies of SMARTS patterns can be generated from the input data. Such hierarchies can be used for building force fields from scratch or improve upon established ones. We test our methods by building SMARTS hierarchies that map SMARTS patterns to existing force fields such as GAFF and Sage which allows us to test that our approach can recognize the chemical substructures typically used by human-designed force field perception models. We then build a SMARTS hierarchy that clusters bonds based on quantum mechanically-derived bond lengths which demonstrates the possibility of creating novel force field chemical perception models. Force field (fiction) ; Hierarchy ; Computer science ; Field (mathematics) ; Space (punctuation) ; Perception ; Cluster analysis ; Chemical space ; Theoretical computer science ; Artificial intelligence ; Mathematics Various Chemistry Research Topics ; Computational Drug Discovery Methods ; Machine Learning in Materials Science
Source: Angewandte Chemie (article, 2023-11-14)
Field: Materials Science — Materials Chemistry

Kecheng Jie Graphical Abstract “A key experience in my education was a visit to Prof. Andrew I. Cooper's group at the University of Liverpool as an exchange PhD student where I started to learn about porous materials and crystal engineering and then got obsessed… The biggest scientific advance of the last decade was artificial intelligence.” Find out more about Kecheng Jie in his Introducing… Profile. Key (lock) ; Library science ; Engineering ; Computer science X-ray Diffraction in Crystallography
Authors: Dinesh V. Vidhani | Rosemary Ubeda | Thalia Sautie | Diana Vidhani | Manoharan Mariappan
Source: Communications Chemistry (article, 2023-04-07)
Field: Chemistry — Organic Chemistry

Zwitterionic Bergman cyclization triggered polymerization gives access to metal-graphene nanoribbons using a boron metal couple With the rapid growth in artificial intelligence, designing high-speed and low-power semiconducting materials is of utmost importance. This investigation provides a theoretical basis to access covalently bonded transition metal-graphene nanoribbon (TM-GNR) hybrid semiconductors whose DFT-computed bandgaps were much narrower than the commonly used pentacene. Systematic optimization of substrates containing remotely placed boryl groups and the transition metals produced the zwitterions via ionic Bergman cyclization (i-BC) and unlocked the polymerization of metal-substituted polyenynes. Aside from i-BC, the subsequent steps were barrierless, which involved structureless transition regions. Multivariate analysis revealed the strong dependence of activation energy and the cyclization mode on the electronic nature of boron and Au(I). Consequently, three regions corresponding to radical Bergman (r-BC), ionic Bergman (i-BC), and ionic Schreiner-Pascal (i-SP) cyclizations were identified. The boundaries between these regions corresponded to the mechanistic shift induced by the three-center-three-electron (3c-3e) hydrogen bond, three-center-four-electron (3c-4e) hydrogen bond, and vacant p-orbital on boron. The ideal combination for cascade polymerization was observed near the boundary between i-BC and i-SP. Ionic bonding ; Graphene ; Polymerization ; Covalent bond ; Materials science ; Boron ; Transition metal ; Chemical physics ; Polymer chemistry ; Chemistry ; Polymer ; Nanotechnology ; Catalysis ; Organic chemistry ; Composite material Synthesis and Properties of Aromatic Compounds ; Molecular Junctions and Nanostructures ; Fullerene Chemistry and Applications
Authors: Ireneusz Plebankiewicz | Krzysztof Artur Bogdanowicz | Paweł Kwaśnicki | Magdalena Skunik‐Nuckowska | Patryk Rączka | Paweł J. Kulesza | Agnieszka Iwan | Wojciech Przybył
Source: Bulletin of the Polish Academy of Sciences Technical Sciences (article, 2023-06-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solar chargers based on new dye-based photovoltaic modules and new supercapacitors Electricity storage is one of the best-known methods of balancing the energy supply and demand at a given moment. The article presents an innovative solution for the construction of an electric energy storage device obtained from an innovative photovoltaic panel made of new dye-based photovoltaic modules and newly developed supercapacitors – which can be used as an emergency power source. In the paper, for the first time, we focused on the successful paring of new dye-sensitized solar cell (DSSC) with novel supercapacitors. In the first step, a microprocessor stand was constructed using Artificial Intelligence algorithms to control the parameters of the environment, as well as the solar charger composed of six DSSC cells with the dimensions of 100_100 mm and 126 CR2032 coin cells with a total capacitance of 60 F containing redox-active aqueous electrolyte. It was proven that the solar charger store enough energy to power, i.e. SOS transmitter or igniters, using a 5 V signal. Supercapacitor ; Photovoltaic system ; Materials science ; Automotive engineering ; Electrical engineering ; Computer science ; Engineering ; Capacitance ; Chemistry ; Electrode Supercapacitor Materials and Fabrication
Authors: Tao Hai | Fahad M. Alhomayani | Hussein Ajam | Ahmed Sayed M. Metwally
Source: Journal of Composite Materials (article, 2023-07-26)
Field: Materials Science — Polymers and Plastics

Stab and yarn pull-out resistance of shear thickening fluids (STFs)/E-glass based on PEG modification and modeling yarn pull-out behavior with artificial intelligence Impregnating fabrics with shear thickening fluid (STF) improves impact resistance. In this study modification of polyethylene glycol (PEG 200) was carried out to enhance the thickening behavior of STF. The rheological analysis shows tunned STFs by PEG modification with glutaric acid and oxalic acid increase the maximum viscosity by about 10.33 and 3.28 folds with respect to unmodified STF. Additionally, the alternations of a liquid dispersion medium (PEG) led to higher chain length in STFs, representing superior interaction between media and particles by profuse H-bonding. The results confirmed that increasing the molecular length of PEG-based on STF caused a significant improvement in the knife and spike stabbing impact resistance, quasi-static, and yarn pull-out performance of the neat fabric. In addition, it was realized, by increasing impact velocity the energy absorption ability of STF-treated fabric composite increases. Additionally, a regression analysis using artificial intelligence was applied to study the effect of the pull-out rate on the mechanical response of different materials. Using a third-order polynomial for AI regression model, it turned out that while the pull-out rate has the least influence on untreated E-glass fabrics (UEG) response, for other materials, the behavior changes significantly by increasing the rate from 100 to 400 mm/min. Materials science ; Composite material ; Polyethylene glycol ; PEG ratio ; Dilatant ; Rheology ; Shear rate ; Shear thinning ; Chemical engineering Textile materials and evaluations ; Dyeing and Modifying Textile Fibers ; Mechanical Behavior of Composites
Authors: Yufen Li | Shirong Huang | Songang Peng | Hao Jia | Jinbo Pang | Bergoi Ibarlucea | Chongyang Hou | Yu Cao | Weijia Zhou | Hong Liu | Gianaurelio Cuniberti
Source: Small (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Toward Smart Sensing by MXene (Small 14/2023) Smart Sensing In article number 2206126, Jinbo Pang, Bergoi Ibarlucea, Weijia Zhou, Hong Liu, and co-workers summarize the MXene based electronics, optics and electrochemistry for smart sensing. Classical examples can be found in this paper, including the biosensors for determining miRNA, field-effect transistors for gas and chemical sensing, tactile sensors for electronic skins, neuromorphic memristors for computing processors. By integrating the sensors, memories and processors, one may expect improved artificial intelligence in sensing of everything and the humanoid robots may bring bright future for MXene research. Neuromorphic engineering ; Electronics ; Memristor ; Nanotechnology ; Smart material ; Computer science ; Optical sensing ; Robot ; Transistor ; Field (mathematics) ; Materials science ; Electrical engineering ; Engineering ; Artificial intelligence ; Artificial neural network ; Optoelectronics MXene and MAX Phase Materials
Authors: Guofu Tian | Dandan Ling | Daohong Zhang | Qiufan Wang
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Reversible Nh4+ Intercalation/De-Intercalation with Phosphate Promotion Effect in Tunnel (Nh4)0.25wo3 Intercalation (chemistry) ; Phosphate ; Chemistry ; Promotion (chess) ; Materials science ; Inorganic chemistry ; Organic chemistry ; Political science Inorganic Chemistry and Materials ; Chemical Synthesis and Characterization ; Inorganic Fluorides and Related Compounds
Authors: Minjie Chen
Source:  (preprint, 2023-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Why MagNet: Quantifying the Complexity of Modeling Power Magnetic Material Characteristics &lt;p&gt;This paper motivates the development of sophisti- cated data-driven models for power magnetic material charac- teristics. Core losses and hysteresis loops are critical information in the design process of power magnetics, yet the physics behind them is not fully understood. Both losses and hysteresis loops change for each magnetic material, are highly nonlinear, and depend heavily on the electrical operating conditions (e.g., wave- form, frequency, amplitude, dc bias), the mechanical properties (e.g. pressure, vibration), as well as temperature and geometry of the magnetic components. Understanding the complexity of these factors is important for the development of accurate models and their applicability and limitations. Existing studies on power magnetics are usually developed based on a small amount of data and do not reveal the full magnetic behavior across a wide range of operating conditions. In this paper, based on a recently developed large-scale open-source database – &lt;em&gt;MagNet &lt;/em&gt;– the core losses and hysteresis loops of Mn-Zn ferrites are analyzed over a wide range of amplitudes, frequencies, waveform shapes, dc bias levels, and temperatures, to quantify the complexity of modeling magnetic core losses, amplitude permeability, and hysteresis loops and provide guidelines for modeling power magnetics with data- driven methods. &lt;/p&gt; Magnet ; Amplitude ; Hysteresis ; Magnetic hysteresis ; Magnetic core ; Vibration ; Waveform ; Power (physics) ; Materials science ; Core (optical fiber) ; Nonlinear system ; Magnetic field ; Acoustics ; Mechanics ; Mechanical engineering ; Electrical engineering ; Condensed matter physics ; Physics ; Voltage ; Engineering ; Magnetization ; Thermodynamics ; Optics Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Magnetic properties of thin films
Authors: Pei Qi Ge | Zhongqiang Zhang | Huan Lei
Source: arXiv (Cornell University) (preprint, 2023-10-28)
Field: Materials Science — Materials Chemistry

Data-driven learning of the generalized Langevin equation with state-dependent memory We present a data-driven method to learn stochastic reduced models of complex systems that retain a state-dependent memory beyond the standard generalized Langevin equation (GLE) with a homogeneous kernel. The constructed model naturally encodes the heterogeneous energy dissipation by jointly learning a set of state features and the non-Markovian coupling among the features. Numerical results demonstrate the limitation of the standard GLE and the essential role of the broadly overlooked state-dependency nature in predicting molecule kinetics related to conformation relaxation and transition. Statistical physics ; Kernel (algebra) ; Langevin equation ; Dependency (UML) ; Dissipation ; Set (abstract data type) ; Homogeneous ; State (computer science) ; Coupling (piping) ; Markov process ; Computer science ; Relaxation (psychology) ; Langevin dynamics ; Physics ; Applied mathematics ; Mathematics ; Artificial intelligence ; Algorithm ; Thermodynamics ; Pure mathematics ; Materials science Machine Learning in Materials Science ; Protein Structure and Dynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Mengyang Cao | Hongfang Ye | Ying‐Ying Liu | Jianwen Wang | Yin Zhou | Xianwen Wang | Shining Wu | Feng Xu | Yingpeng Wu
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Medium-entropy state quinary keplerate clusters as a remarkable electrocatalyst for small molecule electrooxidation We fabricate a library of binary to quinary element Keplerate clusters stabilized in a medium entropy state. Different ions follow the Irving–Williams series to be incorporated in the clusters. Quinary ; Ion ; Electrocatalyst ; Binary number ; Entropy (arrow of time) ; Chemical physics ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Electrode ; Physical chemistry ; Thermodynamics ; Electrochemistry ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Nanocluster Synthesis and Applications
Authors: Nan Zheng | Jie Liu | Zonglin Li | Jiu‐Fu Lu | Ni Yan | Xin Min
Source: Royal Society Open Science (article, 2023-10-01)
Field: Chemistry — Organic Chemistry

Synthesis of block copolymer with <i>cis</i> -1,4-polybutadiene and isotactic-rich polystyrene using α-diimine nickel catalysts A series of styrene-butadiene di-block copolymers with high <i>cis</i>-1,4 unit content (greater than 92%) polybutadiene (PB) and isotactic-rich polystyrene (PS) (<i>mmmm</i> > 65%) was synthesized using α-diimine nickel catalysts (Ni-diimine). Four different Ni-diimine catalysts were synthesized via a complexing reaction between nickel (II) naphthenate and laboratory-made α-diimine ligands L1, L2, L3 and L4, which have different steric volume structures. The results indicate that the Ni-diimine catalyst prepared using the L4 ligand with a higher steric volume can effectively initiate the block polymerization of butadiene and styrene, and the resulting polymer has distinguished <i>cis</i>-1,4 structure unit PB and high isotactic-selective PS block. Differential scanning calorimetry and electrochemical performance tests show that these block copolymers with <i>cis</i>-1,4-regulated and isotactic-selective polymerization have advantages in terms of high-temperature and low-temperature resistance as well as corrosion resistance. Therefore, these copolymers are expected to be widely used in some harsh industrial environments. Polybutadiene ; Copolymer ; Tacticity ; Diimine ; Nickel ; Polystyrene ; Catalysis ; Materials science ; Polymer chemistry ; Polymer science ; Polymer ; Organic chemistry ; Chemistry ; Polymerization ; Composite material ; Metallurgy Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Advanced Polymer Synthesis and Characterization
Authors: Arunkumar Lagashetty | K Devendra | M. Sandhyarani | Jayabalan Sri Rajeshwari | Galeppa Galeppa | K.H. Lakshmidevi | B. B. Hajara | V. Veena | R. K. Preeti | Sangappa K. Ganiger
Source: Current Chemistry Letters (article, 2023-12-25)
Field: Materials Science — Materials Chemistry

Microwave-assisted synthesis and characterizations of nanosized copper ferrite and barium titanate for antimicrobial applications Science and technology of nanosized bimetallic oxide nanomaterials records the various properties and applications. Especially biomedical applications are viewed in particular due to its nanosized particle size. The present experimentation is reporting the microwave-assisted synthesis of nanosized bimetallic oxides like copper ferrite (CuFe2O4) and barium titanate (BaTiO3) by solid state combustion route using poly (vinyl alcohol) (PVA) as a fuel. The structural and morphological characterizations of the bimetallic oxide nanomaterials are performed out by X-ray diffraction (XRD) and scanning electron micrograph (SEM) tools respectively. These analyses report the crystalline nature of both samples. EDX spectral study is also undertaken to know the existence of different metals in the above-mentioned samples. Bonding nature of the bimetallic oxide samples were readied by Fourier transfer infrared (FT-IR) instrumentation. The study reviewed the varied vibrational modes confirms the phase formation of the samples. UV-Vis and thermal study of these bimetallic oxide samples are also studied extensively to know the thermal and absorption behavior respectively. TGA of both the samples are traced and are showing decomposition at rapid rate. In addition, the maximum absorption peaks due to π - π* transition confirms the sample formation. Antimicrobial activity of the prepared oxide samples was studied for antibacterial and antifungal behavior. Both samples showing considerable activity against various bacteria and fungi. Bimetallic strip ; Vinyl alcohol ; Nanomaterials ; Oxide ; Thermal decomposition ; Chemical engineering ; Nanoparticle ; Ferrite (magnet) ; Fourier transform infrared spectroscopy ; Barium titanate ; Chemistry ; Materials science ; Nuclear chemistry ; Nanotechnology ; Ceramic ; Organic chemistry ; Polymer ; Metal ; Composite material Magnetic Properties and Synthesis of Ferrites
Authors: Tenglong Lu | Sheng Meng | Miao Liu
Source: arXiv (Cornell University) (preprint, 2023-10-06)
Field: Chemistry — Inorganic Chemistry

Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still need to be addressed. To overcome these hurdles, this study explored the potential of a novel class of fluoride-based materials, specifically trigonal-type Na$_2$MM'F$_7$ (M and M' are redox-active metals) belonging to the weberite-type compounds, as promising candidates for Na-ion cathodes. Through a comprehensive assessment utilizing ab initio calculations, twelve prospective compounds were identified, demonstrating high thermodynamic stability, large gravimetric capacities (&gt;170 mAh/g), and low net Na-ion migration barriers (&lt;600 meV). Significantly, ten out of the twelve screened compounds exhibit high specific energies exceeding 580 Wh/kg (approximately equals to the specific energy of LiFePO$_4$), indicating their exceptional electrochemical performance. This study will pave the way for further advancements in fluoride-based electrode materials. Redox ; Cathode ; Fluoride ; Sodium ; Battery (electricity) ; Inorganic chemistry ; Metal ; Sodium fluoride ; Ion ; Sodium-ion battery ; Materials science ; Chemistry ; Electrode ; Anode ; Metallurgy ; Physics ; Physical chemistry ; Organic chemistry Inorganic Fluorides and Related Compounds
Authors: Takashiro Akitsu
Source: Compounds (article, 2023-04-14)
Field: Chemistry — Physical and Theoretical Chemistry

Category Theory in Chemistry “Mathematical chemistry” as an academic field is said to have been proposed by Weyl in the 20th century as a way of thinking that abstracts and expresses “variables”, “symbols” and “functions” [...] Field (mathematics) ; Chemistry ; Mathematics education ; Mathematics ; Epistemology ; Philosophy ; Pure mathematics History and advancements in chemistry ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Nighat Mumtaz | Amina Mumtaz | Zunaira Farooq | Qian Guo | Fakhr Un Nisa | Yanchun Li | Ramón Artiaga
Source: Preprints.org (preprint, 2023-09-30)
Field: Materials Science — Materials Chemistry

Fillers and Methods to Improve the Effective (Out-Plane) Thermal Conductivity of Polymeric Thermal Interface Materials—A Review The internet of things and growing demand for smaller and advanced devices has created the problem of high heat production in the electronic equipment which greatly reduces the work performance and life of the electronic instruments. Thermal interface materials (TIMs) are placed in between heat generating micro-chip and the heat dissipater to conduct all the produced heat to the heat sink. Development of suitable TIMs with excellent thermal conductivity (TC) in both in-plane and through-plane directions is a very important need at present. For efficient thermal management, polymer composites are potential candidates. But in general their thermal conductivity is low compared to that of metals. The filler integration into the polymer matrix is one of the two approaches used to increase the thermal conductivity of polymer composites and is also easy to scale up for industrial production. Another way to achieve this is to change the structure of polymer chains, which fall out of the scope of this work. In this review, considering the first approach, the authors have summarized recent development in many types of fillers with different scenarios by providing multiple cases with successful strategies to improve through-plane thermal conductivity (TPTC) (K⊥). For better understanding of TC the comprehensive background is also presented. In the end, it is given a detailed conclusion which provides drawbacks of some filler, multiple significant routes recommended by other researchers to build Thermally Conductive Polymer Composites, future aspects along with direction so that the researchers can get a guideline to design an effective polymer based Thermal interface materials. A number of methods to improve the effective (out-plane) thermal conductivity of polymer composites are also discussed. Thermal conductivity ; Materials science ; Thermal grease ; Heat sink ; Composite material ; Work (physics) ; Thermal ; Filler (materials) ; Thermal conduction ; Polymer ; Mechanical engineering ; Engineering ; Physics Thermal properties of materials ; Heat Transfer and Optimization ; Synthesis and properties of polymers