jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zijing Guo | Kaihui Mao | Guodong Ma | Guoao Li | Qifan Wu | Jian Chen | Song‐Song Bao | Geliang Yu | Shuhua Li | Jinlei Zhang | Xinglong Wu
Source: Nano Letters (article, 2022-12-08)
Field: Materials Science — Polymers and Plastics

Light-Induced Tunable Ferroelectric Polarization in Dipole-Embedded Metal–Organic Framework Reversible regulation of ferroelectric polarization possesses great potentials recently in bionic neural networks. Photoinduced cis-trans isomers have changeable dipole moments, but they cannot be directed to some specific orientation. Here, we construct a host-guest composite structure which consists of a porous ferroelectric metal (Ni)-organic framework [Ni(DPA)<sub>2</sub>] as host and photoisomer, azobenzene (AZB), as guest molecules. When AZB molecules are embedded in the nanopores of Ni(DPA)<sub>2</sub> in the form of a single molecule, polarization strength tunable regulation is realized after ultraviolet irradiation of 365 and 405 nm via cis-trans isomerism transformation of AZB. An intrinsic built-in field originating from the distorted {NiN<sub>2</sub>O<sub>4</sub>} octahedra in Ni(DPA)<sub>2</sub> directs the dipole moments of AZB to the applied electric field. As a result, the overlapped ferroelectric polarization strength changes with content of cis-AZB after ultraviolet and visible irradiation. Such a connection of ferroelectric Ni(DPA)<sub>2</sub> structure with cis-trans isomers provides an important strategy for regulating the ferroelectric polarization strength. Ferroelectricity ; Dipole ; Materials science ; Polarization (electrochemistry) ; Octahedron ; Molecule ; Azobenzene ; Optoelectronics ; Chemical physics ; Crystallography ; Dielectric ; Chemistry ; Physical chemistry ; Crystal structure ; Polymer Conducting polymers and applications ; Perovskite Materials and Applications ; Photochromic and Fluorescence Chemistry
Authors: Yosuke Ashikari | Takashi Tamaki | Yusuke Takahashi | Yiyue Yao | Mahito Atobe | Aiichiro Nagaki
Source: Frontiers in Chemical Engineering (article, 2022-01-26)
Field: Chemistry — Inorganic Chemistry

Investigation of Parameter Control for Electrocatalytic Semihydrogenation in a Proton-Exchange Membrane Reactor Utilizing Bayesian Optimization Owing to its applicability in sustainable engineering, flow electrochemical synthesis in a proton-exchange membrane (PEM) reactor has attracted considerable attention. Because the reactions in PEM reactors are performed under electro-organic and flow-synthetic conditions, a higher number of reaction parameters exist compared to ordinary reactions. Thus, the optimization of such reactions requires significant amounts of energy, time, chemical and human resources. Herein, we show that the optimization of alkyne semihydrogenation in PEM reactors can be facilitated by means of Bayesian optimization, an applied mathematics strategy. Applying the optimized conditions, we also demonstrate the generation of a deuterated Z -alkene. Bayesian optimization ; Proton exchange membrane fuel cell ; Membrane reactor ; Proton ; Chemical reactor ; Microreactor ; Computer science ; Chemistry ; Materials science ; Chemical engineering ; Membrane ; Combinatorial chemistry ; Organic chemistry ; Engineering ; Physics ; Catalysis ; Nuclear physics Asymmetric Hydrogenation and Catalysis ; Fuel Cells and Related Materials ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Cyrille Lavigne | Gabriel dos Passos Gomes | Robert Pollice | Alán Aspuru‐Guzik
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Guided discovery of chemical reaction pathways with imposed activation Computational power and quantum chemical methods have improved immensely since computers were first applied to the study of reactivity, but the <i>de novo</i> prediction of chemical reactions has remained challenging. We show that complex reaction pathways can be efficiently predicted in a guided manner using chemical activation imposed by geometrical constraints of specific reactive modes, which we term imposed activation (IACTA). Our approach is demonstrated on realistic and challenging chemistry, such as a triple cyclization cascade involved in the total synthesis of a natural product, a water-mediated Michael addition, and several oxidative addition reactions of complex drug-like molecules. Notably and in contrast with traditional hand-guided computational chemistry calculations, our method requires minimal human involvement and no prior knowledge of the products or the associated mechanisms. We believe that IACTA will be a transformational tool to screen for chemical reactivity and to study both by-product formation and decomposition pathways in a guided way. Metadynamics ; Reaction coordinate ; Transition state ; Conformational isomerism ; Computational chemistry ; Chemistry ; Chemical reaction ; Chemical physics ; Catalysis ; Molecule ; Molecular dynamics ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Julian Geiger | Albert Sabadell‐Rendón | Nathan Daelman | Núria López
Source: npj Computational Materials (article, 2022-08-18)
Field: Materials Science — Materials Chemistry

Data-driven models for ground and excited states for Single Atoms on Ceria Abstract Ceria-based single-atom catalysts present complex electronic structures due to the dynamic electron transfer between the metal atoms and the semiconductor oxide support. Understanding these materials implies retrieving all states in these electronic ensembles, which can be limiting if done via density functional theory. Here, we propose a data-driven approach to obtain a parsimonious model identifying the appearance of dynamic charge transfer for the single atoms (SAs). We first constructed a database of (701) electronic configurations for the group 9–11 metals on CeO 2 (100). Feature Selection based on predictive Elastic Net and Random Forest models highlights eight fundamental variables: atomic number, ionization potential, size, and metal coordination, metal–oxygen bond strengths, surface strain, and Coulomb interactions. With these variables a Bayesian algorithm yields an expression for the adsorption energies of SAs in ground and low-lying excited states. Our work paves the way towards understanding electronic structure complexity in metal/oxide interfaces. Excited state ; Electronic structure ; Atom (system on chip) ; Oxide ; Ionization ; Density functional theory ; Atomic physics ; Materials science ; Coulomb ; Chemical physics ; Chemistry ; Electron ; Computational chemistry ; Computer science ; Physics ; Quantum mechanics ; Ion Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Anliang Lu | Limin Yang | Chaoqun Dang | Heyi Wang | Yang Zhang | Xiaocui Li | Hongti Zhang | Yang Lü
Source: Functional Diamond (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Tuning diamond electronic properties for functional device applications Because of its ultrahigh hardness, synthetic diamond has been widely used in advanced manufacturing and mechanical engineering. As an ultra-wide bandgap semiconductor, on the other hand, diamond recently shows a great potential in electronics industry due to its outstanding physical properties. However, like silicon-based electronics, the electrical properties of diamond should be well modulated before it can be practically used in electronic devices. In this work, we briefly review the recent progresses in producing high-quality, electronic grade synthetic diamonds, as well as several typical strategies, from the conventional element doping to the emerging "elastic strain engineering," (ESE) for tuning the electrical and functional properties of microfabricated diamonds. We also briefly show some device application demonstrations of diamond and outline some remaining challenges that are impeding diamond's further practical applications as functional devices and offer some perspective for future functional diamond development.<br/><br/>© 2022 The Author(s). Published by informa UK limited, trading as Taylor &amp; Francis Group, on behalf of Zhengzhou Research Institute for Abrasives &amp; Grinding Co., Ltd. Diamond ; Electronics ; Materials science ; Nanotechnology ; Strain engineering ; Engineering physics ; Semiconductor ; Silicon ; Optoelectronics ; Electrical engineering ; Engineering ; Composite material Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Semiconductor materials and devices
Authors: Muhammad Irfan Maulana Kusdhany | Zhongliang Ma | Albert Mufundirwa | Haiwen Li | Kazunari Sasaki | Akari Hayashi | Stephen Matthew Lyth
Source: Microporous and Mesoporous Materials (article, 2022-08-05)
Field: Materials Science — Materials Chemistry

Hydrogen and carbon dioxide uptake on scalable and inexpensive microporous carbon foams Microporous material ; Hydrogen ; Carbon fibers ; Nitrogen ; Carbon dioxide ; Adsorption ; Volume (thermodynamics) ; Chemistry ; Specific surface area ; Inorganic chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Catalysis ; Composite material ; Composite number Catalytic Processes in Materials Science ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Amir Shojaei | Wei Xu | Cheng Yan | Qianxi Yang | Guoqiang Li
Source: Frontiers in Mechanical Engineering (article, 2022-08-09)
Field: Materials Science — Polymers and Plastics

Insight in thermomechanical constitutive modeling of shape memory polymers Shape memory polymers (SMPs) are a new member of the smart materials family. SMPs have found wide applications or potential applications in almost all manmade structures and devices. In order to better design smart structures and devices using SMPs, thermomechanical constitutive modeling is essential. In this insight paper, we will focus on presenting several multi-length-scale and multi-physics modeling frameworks, including the thermodynamics consistent model, elasto-viscoplastic model, statistical mechanics model, and phase evaluation law model. The SMPs modeled will include amorphous one-way shape memory polymers, semicrystalline one-way shape memory polymers, semicrystalline two-way shape memory polymers, and functional and mechanical damage effects on SMPs. Finally, we will give some in-depth perspectives on future development in this area of study. Shape-memory polymer ; Constitutive equation ; Materials science ; Shape-memory alloy ; Viscoplasticity ; Smart material ; Polymer ; Amorphous solid ; Crystallinity ; Mechanical engineering ; Computer science ; Nanotechnology ; Composite material ; Structural engineering ; Engineering ; Finite element method ; Chemistry Polymer composites and self-healing ; Shape Memory Alloy Transformations ; Polymer Nanocomposites and Properties
Authors: Andre Chambers | Steven Prawer | Arman Ahnood | Hualin Zhan
Source: Frontiers in Chemistry (article, 2022-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Diamond Supercapacitors: Towards Durable, Safe, and Biocompatible Aqueous-Based Energy Storage Durable and safe energy storage is required for the next generation of miniature bioelectronic devices, in which aqueous electrolytes are preferred due to the advantages in safety, low cost, and high conductivity. While rechargeable aqueous batteries are among the primary choices with relatively low power requirements, their lifetime is generally limited to a few thousand charging/discharging cycles as the electrode material can degrade due to electrochemical reactions. Electrical double layer capacitors (EDLCs) possess increased cycling stability and power density, although with as-yet lower energy density, due to quick electrical adsorption and desorption of ions without involving chemical reactions. However, in aqueous solution, chemical reactions which cause electrode degradation and produce hazardous species can occur when the voltage is increased beyond its operation window to improve the energy density. Diamond is a durable and biocompatible electrode material for supercapacitors, while at the same time provides a larger voltage window in biological environments. For applications requiring higher energy density, diamond-based pseudocapacitors (PCs) have also been developed, which combine EDLCs with fast electrochemical reactions. Here we inspect the properties of diamond-related materials and discuss their advantages and disadvantages when used as EDLC and PC materials. We argue that further optimization of the diamond surface chemistry and morphology, guided by computational modelling of the interface, can lead to supercapacitors with enhanced performance. We envisage that such diamond-based supercapacitors could be used in a wide range of applications and in particular those requiring high performance in biomedical applications. Supercapacitor ; Materials science ; Pseudocapacitor ; Energy storage ; Diamond ; Nanotechnology ; Power density ; Capacitor ; Electrochemical window ; Electrolyte ; Electrochemistry ; Electrode ; Chemical engineering ; Voltage ; Ionic conductivity ; Chemistry ; Composite material ; Electrical engineering ; Power (physics) Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Fuel Cells and Related Materials
Authors: Juhyung Seo | Yeong Jae Kim | Hocheon Yoo
Source: Micromachines (review, 2022-11-27)
Field: Materials Science — Materials Chemistry

Zero Bias Operation: Photodetection Behaviors Obtained by Emerging Materials and Device Structures Zero-biased photodetectors have desirable characteristics for potentially next-generation devices, including high efficiency, rapid response, and low power operation. In particular, the detector efficiency can be improved simply by changing the electrode contact geometry or morphological structure of materials, which give unique properties such as energy band bending, photo absorbance and electric field distribution. In addition, several combinations of materials enable or disable the operation of selective wavelengths of light detection. Herein, such recent progresses in photodetector operating at zero-bias voltage are reviewed. Considering the advantages and promises of these low-power photodetectors, this review introduces various zero-bias implementations and reviews the key points. Photodetector ; Photodetection ; Detector ; Optoelectronics ; Biasing ; Voltage ; Materials science ; Optics ; Electronic engineering ; Computer science ; Physics ; Electrical engineering ; Engineering 2D Materials and Applications ; Perovskite Materials and Applications ; Ga2O3 and related materials
Authors: Jiajie Huo | William Bradley | Kyle Podolak | Bradley J. Ryan | Luke T. Roling | George A. Kraus | Brent H. Shanks
Source: ACS Sustainable Chemistry & Engineering (article, 2022-08-23)
Field: Materials Science — Materials Chemistry

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone (TAL) and 4-hydroxycoumarin (4HC) have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from TAL and 4HC were efficiently synthesized, and 12 of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While TAL-based compounds showed good corrosion inhibition performance, the 4HC-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy analysis suggesting that the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. The results demonstrate a new direction for the development of bioprivileged molecules. Corrosion ; Dielectric spectroscopy ; Molecule ; Materials science ; Corrosion inhibitor ; X-ray photoelectron spectroscopy ; Chemistry ; Electrochemistry ; Chemical engineering ; Organic chemistry ; Electrode ; Physical chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Agnieszka Szymaszek | Urbano Díaz | Bogdan Samojeden | Monika Motak
Source: Molecules (article, 2022-05-06)
Field: Materials Science — Materials Chemistry

Catalytic Performance of One-Pot Synthesized Fe-MWW Layered Zeolites (MCM-22, MCM-36, and ITQ-2) in Selective Catalytic Reduction of Nitrogen Oxides with Ammonia The application of layered zeolites of MWW topology in environmental catalysis has attracted growing attention in recent years; however, only a few studies have explored their performance in selective catalytic reduction with ammonia (NH<sub>3</sub>-SCR). Thus, our work describes, for the first time, the one-pot synthesis of Fe-modified NH<sub>3</sub>-SCR catalysts supported on MCM-22, MCM-36, and ITQ-2. The calculated chemical composition of the materials was Si/Al of 30 and 5 wt.% of Fe. The reported results indicated a correlation between the arrangement of MWW layers and the form of iron in the zeolitic structure. We have observed that one-pot synthesis resulted in high dispersion of Fe<sup>3+</sup> sites, which significantly enhanced low-temperature activity and prevented N<sub>2</sub>O generation during the reaction. All of the investigated samples exhibited almost 100% NO conversion at 250 °C. The most satisfactory activity was exhibited by Fe-modified MCM-36, since 50% of NO reduction was obtained at 150 °C for this catalyst. This effect can be explained by the abundance of isolated Fe<sup>3+</sup> species, which are active in low-temperature NH<sub>3</sub>-SCR. Additionally, SiO<sub>2</sub> pillars present in MCM-36 provided an additional surface for the deposition of the active phase. Catalysis ; Selective catalytic reduction ; Ammonia ; Chemistry ; Dispersion (optics) ; MCM-41 ; Nitrogen ; Zeolite ; Inorganic chemistry ; Ammonia production ; Chemical engineering ; Molecular sieve ; Organic chemistry Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Zeolite Catalysis and Synthesis
Authors: Panpan Gao | Minhui Song | Xiao‐Xu Wang | Qing Liu | Shizhen He | Ye Su | Ping Qian
Source: Nanomaterials (article, 2022-02-06)
Field: Materials Science — Materials Chemistry

Theoretical Study on the Electronic Structure and Magnetic Properties Regulation of Janus Structure of M’MCO2 2D MXenes Motivated by the recent successful synthesis of Janus monolayer of transition metal (TM) dichalcogenides, MXenes with Janus structures are worthy of further study, concerning its electronic structure and magnetic properties. Here, we study the effect of different transition metal atoms on the structure stability and magnetic and electronic properties of M'MCO<sub>2</sub> (M' and M = V, Cr and Mn). The result shows the output magnetic moment is contributed mainly by the d orbitals of the V, Cr, and Mn atoms. The total magnetic moments of ferromagnetic (FM) configuration and antiferromagnetic (AFM) configuration are affected by coupling types. FM has a large magnetic moment output, while the total magnetic moments of AFM2's (intralayer AFM/interlayer FM) configuration and AFM3's (interlayer AFM/intralayer AFM) configuration are close to 0. The band gap widths of VCrCO<sub>2</sub>, VMnCO<sub>2</sub>, CrMnCO<sub>2</sub>, V<sub>2</sub>CO<sub>2</sub>, and Cr<sub>2</sub>CO<sub>2</sub> are no more than 0.02 eV, showing metallic properties, while Mn<sub>2</sub>CO<sub>2</sub> is a semiconductor with a 0.7071 eV band gap width. Janus MXenes can regulate the size of band gap, magnetic ground state, and output net magnetic moment. This work achieves the control of the magnetic properties of the available 2D materials, and provides theoretical guidance for the extensive design of novel Janus MXene materials. MXenes ; Magnetic moment ; Janus ; Condensed matter physics ; Materials science ; Inductive coupling ; Ferromagnetism ; Antiferromagnetism ; Band gap ; Spintronics ; Transition metal ; Magnetism ; Monolayer ; Electronic structure ; Nanotechnology ; Chemistry ; Physics MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Shuhao Liu | Yuting Lin | Bhargavi Bhat | Silabrata Pahari | Kai-Yuan Kuan | A. S. Kruijf de | Joseph Sang‐Il Kwon | Mustafa Akbulut
Source: Chemical Engineering Journal (article, 2022-09-23)
Field: Chemistry — Organic Chemistry

Dynamic, hollow nanotubular networks with superadjustable pH-responsive and temperature resistant rheological characteristics Viscoelasticity ; Rheology ; Viscosity ; Chemical engineering ; Materials science ; Polymer ; Enhanced oil recovery ; Chemistry ; Composite material Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques ; Lipid Membrane Structure and Behavior
Authors: Peter Kraus | Elisabeth H. Wolf | Charlotte Prinz | Giulia Bellini | Annette Trunschke | Robert Schlögl
Source: Digital Discovery (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Towards automation of <i>operando</i> experiments: a case study in contactless conductivity measurements Automation of experiments is a key component on the path of digitalization in catalysis and related sciences. Automation ; Key (lock) ; Component (thermodynamics) ; Conductivity ; Path (computing) ; Process engineering ; Nanotechnology ; Computer science ; Materials science ; Engineering physics ; Engineering ; Chemistry ; Mechanical engineering ; Physics ; Physical chemistry ; Thermodynamics Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Catalysis and Oxidation Reactions
Authors: Peter N. R. Vennestrøm | Joakim R. Thøgersen | Pär Gabrielsson | Leen Van Tendeloo | Frank-W. Schütze | Manuel Moliner
Source: Microporous and Mesoporous Materials (article, 2022-11-11)
Field: Materials Science — Materials Chemistry

Advances and perspectives from a decade of collaborative efforts on zeolites for selective catalytic reduction of NOx Nitrogen oxides (NOx) is a major air pollutant and its release is regulated by increasingly stringent legislation. Selective catalytic reduction using ammonia as a reductant (NH3-SCR) is the most widely applied method to reduce NOx from diesel vehicle exhaust. Significant technological achievements have been developed in the last 10–15 years to minimize NOx by NH3-SCR, particularly using Cu-containing small-pore zeolites as active and stable catalysts. In the present perspective, we highlight some of the most noteworthy advances achieved by industry and academia on the understanding of the unique reaction mechanism of NH3-SCR over Cu-zeolites. With the increased understanding, researchers have been able to rationalize the design and realization of new Cu-zeolite catalysts. Although light-duty diesel vehicles will be electrified in the near future, heavy-duty diesel vehicles will continue to play a large role in future powertrain solutions even beyond 2030. Hence, we highlight some of the challenges and perspectives moving forward. NOx ; Selective catalytic reduction ; Nitrogen oxides ; Catalysis ; Diesel fuel ; Zeolite ; Powertrain ; Chemistry ; Waste management ; Combustion ; Environmental science ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysis and Oxidation Reactions