jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kai Wang | Wanli Wang | Licheng Wang | Liwei Li
Source: Energies (article, 2020-10-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Improved SOC Control Strategy for Electric Vehicle Hybrid Energy Storage Systems In this paper, we propose an optimized power distribution method for hybrid electric energy storage systems for electric vehicles (EVs). The hybrid energy storage system (HESS) uses two isolated soft-switching symmetrical half-bridge bidirectional converters connected to the battery and supercapacitor (SC) as a composite structure of the protection structure. The bidirectional converter can precisely control the charge and discharge of the SC and battery. Spiral wound SCs with mesoporous carbon electrodes are used as the energy storage units of EVs. Under the 1050 operating conditions of the EV driving cycle, the SC acts as a “peak load transfer” with a charge and discharge current of 2isc~3ibat. An improved energy allocation strategy under state of charge (SOC) control is proposed, that enables SC to charge and discharge with a peak current of approximately 4ibat. Compared with the pure battery mode, the acceleration performance of the EV is improved by approximately 50%, and the energy loss is reduced by approximately 69%. This strategy accommodates different types of load curves, and helps improve the energy utilization rate and reduce the battery aging effect. Supercapacitor ; Battery (electricity) ; Energy storage ; State of charge ; Automotive engineering ; Battery pack ; Electric vehicle ; Electrical engineering ; Power (physics) ; Materials science ; Engineering ; Electrode ; Capacitance ; Chemistry ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Technologies Research ; Advanced battery technologies research
Authors: Weiyue Zhou | Yang Yang | Guiqiu Zheng | Kevin B. Woller | Peter W. Stahle | Andrew M. Minor | Michael P. Short
Source: Nature Communications (article, 2020-07-09)
Field: Materials Science — Materials Chemistry

Proton irradiation-decelerated intergranular corrosion of Ni-Cr alloys in molten salt The effects of ionizing radiation on materials often reduce to "bad news". Radiation damage usually leads to detrimental effects such as embrittlement, accelerated creep, phase instability, and radiation-altered corrosion. Here we report that proton irradiation decelerates intergranular corrosion of Ni-Cr alloys in molten fluoride salt at 650 °C. We demonstrate this by showing that the depth of intergranular voids resulting from Cr leaching into the salt is reduced by proton irradiation alone. Interstitial defects generated from irradiation enhance diffusion, more rapidly replenishing corrosion-injected vacancies with alloy constituents, thus playing the crucial role in decelerating corrosion. Our results show that irradiation can have a positive impact on materials performance, challenging our view that radiation damage usually results in negative effects. Intergranular corrosion ; Irradiation ; Corrosion ; Proton ; Radiation damage ; Alloy ; Molten salt ; Radiation Fusion materials and technologies ; Nuclear Materials and Properties ; Graphite, nuclear technology, radiation studies
Authors: Amol Thakkar | Simon Johansson | Kjell Jorner | David Buttar | Jean‐Louis Reymond | Ola Engkvist
Source: Reaction Chemistry & Engineering (article, 2020-11-05)
Field: Materials Science — Materials Chemistry

Artificial intelligence and automation in computer aided synthesis planning In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years. Automation ; Perspective (graphical) ; Computer science ; Computer-aided ; Management science ; Engineering management ; Artificial intelligence ; Engineering ; Systems engineering ; Programming language Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: Benedetta Maria Squeo | Lucia Ganzer | Tersilla Virgili | Mariacecilia Pasini
Source: Molecules (review, 2020-12-31)
Field: Materials Science — Materials Chemistry

BODIPY-Based Molecules, a Platform for Photonic and Solar Cells The 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY)-based molecules have emerged as interesting material for optoelectronic applications. The facile structural modification of BODIPY core provides an opportunity to fine-tune its photophysical and optoelectronic properties thanks to the presence of eight reactive sites which allows for the developing of a large number of functionalized derivatives for various applications. This review will focus on BODIPY application as solid-state active material in solar cells and in photonic devices. It has been divided into two sections dedicated to the two different applications. This review provides a concise and precise description of the experimental results, their interpretation as well as the conclusions that can be drawn. The main current research outcomes are summarized to guide the readers towards the full exploitation of the use of this material in optoelectronic applications. BODIPY ; Photonics ; Nanotechnology ; Materials science ; Molecule ; Computer science ; Optoelectronics ; Chemistry ; Physics ; Fluorescence ; Optics ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Porphyrin and Phthalocyanine Chemistry
Authors: Anatolii Abalymov | Bogdan V. Parakhonskiy | André G. Skirtach
Source: Polymers (review, 2020-03-09)
Field: Materials Science — Biomaterials

Polymer- and Hybrid-Based Biomaterials for Interstitial, Connective, Vascular, Nerve, Visceral and Musculoskeletal Tissue Engineering In this review, materials based on polymers and hybrids possessing both organic and inorganic contents for repairing or facilitating cell growth in tissue engineering are discussed. Pure polymer based biomaterials are predominantly used to target soft tissues. Stipulated by possibilities of tuning the composition and concentration of their inorganic content, hybrid materials allow to mimic properties of various types of harder tissues. That leads to the concept of "one-matches-all" referring to materials possessing the same polymeric base, but different inorganic content to enable tissue growth and repair, proliferation of cells, and the formation of the ECM (extra cellular matrix). Furthermore, adding drug delivery carriers to coatings and scaffolds designed with such materials brings additional functionality by encapsulating active molecules, antibacterial agents, and growth factors. We discuss here materials and methods of their assembly from a general perspective together with their applications in various tissue engineering sub-areas: interstitial, connective, vascular, nervous, visceral and musculoskeletal tissues. The overall aims of this review are two-fold: (a) to describe the needs and opportunities in the field of bio-medicine, which should be useful for material scientists, and (b) to present capabilities and resources available in the area of materials, which should be of interest for biologists and medical doctors. Tissue engineering ; Materials science ; Connective tissue ; Biomedical engineering ; Medicine ; Pathology Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials
Authors: Jorge Chang | Pavel Nikolaev | Jennifer Carpena‐Núñez | Rahul Rao | Kevin Decker | Ahmad E. Islam | Jiseob Kim | Mark A. Pitt | Jay I. Myung | Benji Maruyama
Source: Scientific Reports (article, 2020-06-03)
Field: Materials Science — Materials Chemistry

Efficient Closed-loop Maximization of Carbon Nanotube Growth Rate using Bayesian Optimization A major technological challenge in materials research is the large and complex parameter space, which hinders experimental throughput and ultimately slows down development and implementation. In single-walled carbon nanotube (CNT) synthesis, for instance, the poor yield obtained from conventional catalysts is a result of limited understanding of input-to-output correlations. Autonomous closed-loop experimentation combined with advances in machine learning (ML) is uniquely suited for high-throughput research. Among the ML algorithms available, Bayesian optimization (BO) is especially apt for exploration and optimization within such high-dimensional and complex parameter space. BO is an adaptive sequential design algorithm for finding the global optimum of a black-box objective function with the fewest possible measurements. Here, we demonstrate a promising application of BO in CNT synthesis as an efficient and robust algorithm which can (1) improve the growth rate of CNT in the BO-planner experiments over the seed experiments up to a factor 8; (2) rapidly improve its predictive power (or learning); (3) Consistently achieve good performance regardless of the number or origin of seed experiments; (4) exploit a high-dimensional, complex parameter space, and (5) achieve the former 4 tasks in just over 100 hundred experiments (~8 experimental hours) - a factor of 5× faster than our previously reported results. Bayesian optimization ; Computer science ; Throughput ; Maximization ; Parameter space ; Carbon nanotube ; Exploit ; Mathematical optimization ; Bayesian probability ; Machine learning ; Algorithm ; Artificial intelligence ; Nanotechnology ; Materials science ; Mathematics ; Statistics Machine Learning in Materials Science ; Carbon Nanotubes in Composites ; Advanced Electron Microscopy Techniques and Applications
Authors: Qionghua Zhou | Shuaihua Lu | Yilei Wu | Jinlan Wang
Source: The Journal of Physical Chemistry Letters (article, 2020-04-24)
Field: Materials Science — Materials Chemistry

Property-Oriented Material Design Based on a Data-Driven Machine Learning Technique Property-oriented material design is a persistent pursuit for material scientists. Recently, machine learning (ML) as a powerful new tool has attracted worldwide attention in the material design field. Based on statistics instead of solving physical equations, ML can predict material properties faster with lower cost. Because of its data-driven characteristics, the quantity and quality of material data become the keys to the practical applications of this technique. In this Perspective, problems caused by lack of data and diversity of data are discussed. Various approaches, including high-throughput calculations, database construction, feedback loop algorithms, and better descriptors, have been exploited to address these problems. It is expected that this Perspective will bring data itself to the forefront of ML-based material design. Computer science ; Property (philosophy) ; Perspective (graphical) ; Field (mathematics) ; Throughput ; Quality (philosophy) ; Material Design ; Machine learning ; Artificial intelligence ; Industrial engineering ; Engineering ; Mathematics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Dingyan Wang | Zeen Yang | Bingqing Zhu | Xuefeng Mei | Xiaomin Luo
Source: Crystal Growth & Design (article, 2020-08-31)
Field: Chemistry — Physical and Theoretical Chemistry

Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base A machine-learning model trained on the whole Cambridge Structural Database was developed to assist high-throughput cocrystal screening. With only 2D structures taken as inputs, the probability of cocrystal formation is returned for two given molecules. All of the cocrystal records in the CSD were used as positive samples, while negative samples were constructed by randomly combining different molecules into chemical pairs. Our model showed a prediction ability comparable with that of a widely used ab initio method in a head-to-head comparison test. Both experimental and virtual cocrystal screening against captopril were conducted at the same time to further validate the model. Two cocrystals of captopril with l-proline and sarcosine were obtained and characterized by PXRD, DSC, and FT-IR. These two coformers were also successfully predicted by our model. These results suggest that the tool we developed can be used to effectively guide coformer selection in the discovery of new cocrystals. Cocrystal ; Virtual screening ; Sarcosine ; Chemistry ; Computer science ; Molecule ; Ab initio ; Crystal structure prediction ; Drug discovery ; Artificial intelligence ; Combinatorial chemistry ; Machine learning ; Hydrogen bond ; Organic chemistry ; Amino acid ; Biochemistry Crystallography and molecular interactions ; Computational Drug Discovery Methods ; Crystallization and Solubility Studies
Authors: Tianyu Liu | Guoliang Liu
Source: Nature Communications (article, 2020-10-02)
Field: Chemistry — Inorganic Chemistry

Porous organic materials offer vast future opportunities In light of the surging research on porous organic materials, we herein discuss the key issues of their porous structures, surface properties, and end functions. We also present an outlook on emerging opportunities, new applications, and data science-assisted materials discovery. Porous medium ; Nanotechnology ; Porosity ; Key (lock) ; Data science ; Materials science ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Ionic liquids properties and applications
Authors: Muhammad Shahid | Zahoor H. Farooqi | Robina Begum | Muhammad Arif | Ahmad Irfan | Muhammad Azam
Source: Chemical Physics Letters (article, 2020-05-27)
Field: Chemistry — Organic Chemistry

Extraction of cobalt ions from aqueous solution by microgels for in-situ fabrication of cobalt nanoparticles to degrade toxic dyes: A two fold-environmental application Adsorption ; Metal ions in aqueous solution ; Cobalt ; Aqueous solution ; Precipitation polymerization ; Nanoparticle ; Chemistry ; Methylene blue ; Chemical engineering ; Fourier transform infrared spectroscopy ; Polymer ; Inorganic chemistry ; Catalysis ; Extraction (chemistry) ; Metal ; Materials science ; Polymerization ; Radical polymerization ; Chromatography ; Organic chemistry Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Hydrogels: synthesis, properties, applications
Authors: Fatemeh Hemmati | Roya Salehi | Reza Ghotaslou | Hossein Samadi Kafil | Alka Hasani | Pourya Gholizadeh | Roghayeh Nouri | Mohammad Ahangarzadeh Rezaee
Source: Infection and Drug Resistance (review, 2020-08-01)
Field: Materials Science — Materials Chemistry

&lt;p&gt;Quorum Quenching: A Potential Target for Antipseudomonal Therapy&lt;/p&gt; There has been excessive rate of use of antibiotics to fight <i>Pseudomonas aeruginosa</i> (<i>P. aeruginosa</i>) infections worldwide, which has consequently caused the increased resistance to multiple antibiotics in this pathogen. Due to the widespread resistance and the current poor effect of antibiotics consumed to treat <i>P. aeruginosa</i> infections, finding some novel alternative therapeutic methods are necessary for the treatment of infections. The <i>P. aeruginosa</i> biofilms can cause severe infections leading to the increased antibiotic resistance and mortality rate among the patients. In this regard, there are no approaches that can efficiently manage these infections; therefore, novel and effective antimicrobial and antibiofilm agents are needed to control and treat these bacterial infections. Quorum sensing inhibitors (QSIs) or quorum quenchings (QQs) are now considered as potential therapeutic alternatives and/or adjuvants to the current failing antibiotics, which can control the virulence traits of the pathogens, so as a result, the host immune system can quickly eliminate bacteria. Thus, the aims of this review article were presenting a brief explanation of the research reports on the natural and synthetic QSIs of <i>P. aeruginosa</i>, and the assessment of the current understanding on the QS mechanisms and various QQ strategies in <i>P. aeruginosa</i>. Quorum Quenching ; Medicine ; Quorum sensing ; Internal medicine ; Pharmacology ; Chemistry ; Biochemistry Nanoparticles: synthesis and applications ; Bacterial biofilms and quorum sensing ; Vitamin C and Antioxidants Research
Authors: Chenxi Zhai | Tianjiao Li | Haoyuan Shi | Jingjie Yeo
Source: Journal of Materials Chemistry B (review, 2020-01-01)
Field: Materials Science — Materials Chemistry

Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence Materials chemistry is at the forefront of the global "Fourth Industrial Revolution", in part by establishing a "Materials 4.0" paradigm. A key aspect of this paradigm is developing methods to effectively integrate hardware, software, and biological systems. Towards this end, we must have intimate knowledge of the virtual space in materials design: materials omics (materiomics), materials informatics, computational modelling and simulations, artificial intelligence (AI), and big data. We focus on the discovery and design of next-generation bio-inspired materials because the design space is so huge as to be almost intractable. With nature providing researchers with specific guiding principles, this material design space may be probed most efficiently through digital, high-throughput methods. Therefore, to enhance awareness and adoption of digital approaches in soft polymeric bio-inspired materials discovery and design, we detail multiscale simulation techniques in soft matter from the molecular level to the macroscale. We also highlight the unique role that artificial intelligence and materials databases will play in molecular simulations as well as soft materials discovery. Finally, we showcase several case studies that concretely apply computational modelling and simulations for integrative soft bio-inspired materials design with experiments. Soft robotics ; Materials science ; Artificial intelligence ; Soft computing ; Nanotechnology ; Soft materials ; Computer science ; Artificial neural network ; Robot Machine Learning in Materials Science ; Additive Manufacturing and 3D Printing Technologies ; 3D Printing in Biomedical Research
Authors: Frederik Haase | Patrick Hirschle | Ralph Freund | Shuhei Furukawa | Zhe Ji | Stefan Wuttke
Source: Angewandte Chemie International Edition (review, 2020-05-25)
Field: Chemistry — Inorganic Chemistry

Beyond Frameworks: Structuring Reticular Materials across Nano‐, Meso‐, and Bulk Regimes Reticular materials are of high interest for diverse applications, ranging from catalysis and separation to gas storage and drug delivery. These open, extended frameworks can be tailored to the intended application through crystal-structure design. Implementing these materials in application settings, however, requires structuring beyond their lattices, to interface the functionality at the molecular level effectively with the macroscopic world. To overcome this barrier, efforts in expressing structural control across molecular, nano-, meso-, and bulk regimes is the essential next step. In this Review, we give an overview of recent advances in using self-assembly as well as externally controlled tools to manufacture reticular materials over all the length scales. We predict that major research advances in deploying these two approaches will facilitate the use of reticular materials in addressing major needs of society. Structuring ; Nanotechnology ; Reticular connective tissue ; Nano- ; Computer science ; Materials science ; Biochemical engineering ; Engineering ; Business Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Christian Saalfrank | Felipe Fantuzzi | Thomas Kupfer | Benedikt Ritschel | Kai Hammond | Ivo Krummenacher | Rüdiger Bertermann | Raphael Wirthensohn | Maik Finze | Paul Schmid | Volker Engel | Bernd Engels | Holger Braunschweig
Source: Angewandte Chemie International Edition (article, 2020-07-14)
Field: Chemistry — Organic Chemistry

cAAC‐Stabilized 9,10‐diboraanthracenes—Acenes with Open‐Shell Singlet Biradical Ground States Narrow HOMO-LUMO gaps and high charge-carrier mobilities make larger acenes potentially high-efficient materials for organic electronic applications. The performance of such molecules was shown to significantly increase with increasing number of fused benzene rings. Bulk quantities, however, can only be obtained reliably for acenes up to heptacene. Theoretically, (oligo)acenes and (poly)acenes are predicted to have open-shell singlet biradical and polyradical ground states, respectively, for which experimental evidence is still scarce. We have now been able to dramatically lower the HOMO-LUMO gap of acenes without the necessity of unfavorable elongation of their conjugated π system, by incorporating two boron atoms into the anthracene skeleton. Stabilizing the boron centers with cyclic (alkyl)(amino)carbenes gives neutral 9,10-diboraanthracenes, which are shown to feature disjointed, open-shell singlet biradical ground states. Pentacene ; Singlet state ; Acene ; Anthracene ; Open shell ; Conjugated system ; HOMO/LUMO ; Alkyl ; Boron ; Materials science ; Chemistry ; Chemical physics ; Computational chemistry ; Photochemistry ; Molecule ; Nanotechnology ; Atomic physics ; Excited state ; Physics ; Organic chemistry ; Polymer ; Layer (electronics) Organoboron and organosilicon chemistry ; Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials
Authors: Paul Jusner | Elisabeth Schwaiger | Antje Potthast | Thomas Rosenau
Source: Carbohydrate Polymers (review, 2020-10-12)
Field: Materials Science — Biomaterials

Thermal stability of cellulose insulation in electrical power transformers – A review Cellulosic pulp has been processed into insulation paper since the earliest days of electrical engineering. This polymer synthetized by nature has proved to be competitive to man-made plastics throughout the last century and is still widely used in electrical power transformers. The high working temperatures prevailing in such apparatuses and the desired lifespans of up to 40 years shifted the thermal stability of cellulose to the center of attention of many researchers. In this literature review, a summary of theories and recent insights regarding the processes upon thermal degradation of cellulose in the temperature range relevant for electrical power transformers is given, followed by an overview of strategies to improve the thermal stability of cellulosic insulators. Special emphasis is placed on the discussion of additives and modification agents and their action modes, and on the understanding how successful upgrading of cellulose towards high thermal stability is achieved. Cellulosic ethanol ; Thermal stability ; Transformer ; Cellulose ; Electrical insulation paper ; Materials science ; Thermal ; Composite material ; Engineering physics ; Electrical engineering ; Engineering ; Chemical engineering ; Thermodynamics ; Physics Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Power Transformer Diagnostics and Insulation
Authors: Shengcai Zhu | Xiaozhi Yan | Jin Liu | Artem R. Oganov | Qiang Zhu
Source: Matter (article, 2020-06-12)
Field: Materials Science — Materials Chemistry

A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature Mechanism (biology) ; Graphite ; Diamond ; Materials science ; Transition (genetics) ; Condensed matter physics ; Chemical physics ; Composite material ; Chemistry ; Physics ; Quantum mechanics Graphene research and applications ; Diamond and Carbon-based Materials Research ; Advanced materials and composites