jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Michael Schauperl | Sophie Kantonen | Lee‐Ping Wang | Michael K. Gilson
Source: ChemRxiv (preprint, 2020-05-22)
Field: Chemistry — Spectroscopy

Data-driven analysis of the number of Lennard-Jones types needed in a force field We optimized force fields with smaller and larger sets of chemically motivated Lennard-Jones types against the experimental properties of organic liquids. Surprisingly, we obtained results as good as or better than those from much more complex typing schemes from exceedingly simple sets of LJ types; e.g. a model with only two types of hydrogen and only one type apiece for carbon, nitrogen and oxygen.The results justify sharply limiting the number of parameters to be optimized in future force field development work, thus reducing the risks of overfitting and the difficulties of reaching a global optimum in the multidimensional parameter space. They thus increase our chances of arriving at well-optimized force fields that will improve predictive accuracy, with applications in biomolecular modeling and computer-aided drug design. The results also prove the feasibility and value of a rigorous, data-driven approach to advancing the science of force field development. Overfitting ; Force field (fiction) ; Computer science ; Field (mathematics) ; Simple (philosophy) ; Limiting ; Parameter space ; Space (punctuation) ; Statistical physics ; Mathematics ; Machine learning ; Physics ; Artificial intelligence ; Mechanical engineering ; Engineering Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Computational Drug Discovery Methods
Authors: A. Chowdhury
Source: NCSU Libraries Repository (North Carolina State University Libraries) (article, 2020-10-13)
Field: Materials Science — Ceramics and Composites

Study on the Electrical and Dielectric Properties of Polymer Derived SiC Ceramics Pyrolyzed at High Temperatures. Study on the Electrical and Dielectric Properties of Polymer Derived SiC Ceramics Pyrolyzed at High Temperatures.(Under the direction of Dr. Cheryl Xu) Materials science ; Dielectric ; Ceramic ; Pyrolysis ; Composite material ; Polymer ; Engineering physics ; Optoelectronics ; Chemical engineering ; Engineering Advanced ceramic materials synthesis ; Fiber-reinforced polymer composites ; Material Properties and Applications
Authors: Michael Green
Source: MOspace Institutional Repository (University of Missouri) (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On the advancement of core/shell titanium dioxide nanomaterials for microwave absorption Controlling the interactions between incident electromagnetic energy and matter is of critical importance for many civil and military applications, such as photocatalysis, solar cells, optics, radar detection, communications, information processing and transport, et al.For interactions in the microwave region of the electromagnetic spectrum, the generation of materials which have desirable dielectric and magnetic properties is critical, as these properties ultimately determine how a material system interacts with these incident electromagnetic waves.In this dissertation, we present a comprehensive report of the microwave absorption properties of metal/hydrogen treated anatase titanium dioxide nanoparticles, where the synergistic treatment induces favorable structural, optical, and microwave absorption properties, which can be finetuned via controlling the temperature of materials treatment.Furthermore, this material demonstrates strong reflection loss and effective bandwidth properties, which places its performance within the top quintile of all materials produced.The high efficiency of microwave absorption is likely linked to the disordering-induced property changes in the materials.Along with the increased microwave absorption properties are largely increased iv visible-light and IR absorptions, and enhanced electrical conductivity and reduced skin-depth, which is likely related to the interfacial defects within the TiO2 nanoparticles caused by the metal/hydrogen treatment. Microwave ; Materials science ; Reflection loss ; Electromagnetic radiation ; Absorption (acoustics) ; Nanomaterials ; Optoelectronics ; Dielectric ; Titanium dioxide ; Nanoparticle ; Photocatalysis ; Nanotechnology ; Titanium ; Optics ; Composite material ; Chemistry ; Composite number ; Metallurgy ; Telecommunications Electromagnetic wave absorption materials ; Magnetic Properties and Synthesis of Ferrites
Authors: Marco Carroli
Source: theses.fr (ABES) (preprint, 2020-06-25)
Field: Materials Science — Polymers and Plastics

Dispositifs électroniques multifonctionnels à base organique : utilisation d'un mélange organique bi-composant pour des mémoires non volatiles Dans cette thèse, la fonctionnalité des OFET traités en solution a été améliorée avec le développement d'un mélange à plusieurs composants incorporant des molécules photochromiques dans un polymère semi-conducteur. La corrélation entre la morphologie et les performances optoélectroniques est étudiée en faisant varier le poids moléculaire et la régiorégularité du polymère conjugué ainsi que la température de recuit thermique dans les couches minces. Le meilleur compromis entre mobilité à effet de champ (µ) et les capacités de commutation a été observé dans les mélanges contenant du RR-P3HT avec Mw = 50 kDa. En exploitant ces résultats, nous démontrons que des opérations de mémoire optique rapide et robuste, à plusieurs niveaux et non volatile peuvent être réalisées dans un FET organique ferroélectrique multifonctionnel optiquement commutable (OSFeFET) basé sur P (VDF-TrFE). Dans un tel dispositif, l'écriture d'informations dans la cellule de mémoire peut être effectuée indépendamment en utilisant soit rayonnements de lumière UV, soit des balayages de tension de grille, tandis que la lecture des informations stockées est effectuée en mesurant le courant de drain de sortie. Telle preuve de concept ouvre la voie à une complexité fonctionnelle accrue en optoélectronique via l'interfaçage de plusieurs composants dans un seul appareil, dans une technologie à faible coût entièrement intégrée, compatible avec les substrats flexibles. Component (thermodynamics) ; Organic component ; Materials science ; Process engineering ; Computer science ; Environmental chemistry ; Chemistry ; Engineering ; Physics Conducting polymers and applications ; Advanced Memory and Neural Computing
Authors: Ahmad Khalaf Alkhawaldeh | Ayat Alzawahreh | Rawia Alkhawaldeh
Source: Preprints.org (preprint, 2020-11-25)
Field: Chemistry — Electrochemistry

&lt;strong&gt;Electrochemical Sensors and Determination for Heavy Metal by Rotating Disk Platinum Electrode and Chronoamperometric Method&lt;/strong&gt; Pollution by heavy metals is one of the most severe environmental issues that threaten global sustainability. This review presents a recent advance in electrochemical sensors for heavy metal detection Rotating Disk Platinum Electrode are discussed. This study on the production of a modern natural water electrochemical antimony (II) and cupper (II) test include the use of platinum electrode. Antimony and cupper were pre-concentrated on the modified electrode surface and adsorbed to the surface, oxidizing at E = 540 mV and E = 85 mV, respectively. After 20 min of accumulation, time the best-defined anodic peak was obtained of surface. The precision was tested by carrying out chronoamperometric measurements at a concentration of Sb+2 and Cu+2 8.5x10-8 M and 9.5x10-7 M, respectively. Antimony ; Platinum ; Electrode ; Electrochemistry ; Oxidizing agent ; Metal ; Adsorption ; Analytical Chemistry (journal) ; Anode ; Inorganic chemistry ; Materials science ; Chemistry ; Metallurgy ; Environmental chemistry ; Catalysis ; Physical chemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Water Quality Monitoring and Analysis
Authors: Jin Zhao | Wenxiong Song | Tianjiao Xin | Zhitang Song
Source: Research Square (preprint, 2020-12-14)
Field: Materials Science — Materials Chemistry

Designing Crystallization to Tune the Performance of Phase-Change Memory: Rules of Hierarchical Melt and Coordinate Bond Crystallization ; Phase-change memory ; Phase (matter) ; Bond ; Coordinate system ; Materials science ; Phase change ; Computer science ; Artificial intelligence ; Chemistry ; Engineering ; Chemical engineering ; Business ; Engineering physics ; Organic chemistry Phase-change materials and chalcogenides ; Machine Learning in Materials Science ; Advanced Memory and Neural Computing
Authors: Matthew P. Kroonblawd | Nir Goldman | Amitesh Maiti | James P. Lewicki
Source: ChemRxiv (preprint, 2020-09-18)
Field: Materials Science — Materials Chemistry

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks Initial atomistic-level radiation damage in chemically reactive materials is thought to induce reaction cascades that can result in undesirable degradation of macroscale properties. Ensembles of quantum-based molecular dynamics (QMD) simulations can accurately predict these cascades, but extracting chemical insights from the many underlying trajectories is a labor-intensive process that can require substantial a priori intuition. We develop here a general and automated graph-based approach to extract all chemically distinct structures sampled in QMD simulations and apply our approach to predict primary radiation damage of polydimethylsiloxane (PDMS), the main constituent of silicones. A post-processing protocol is developed to identify underlying polymer backbone structures as connected components in QMD trajectories. These backbones form a repository of radiation-damaged structures. A scheme for extracting and updating a library of isomorphically distinct structures is proposed to identify the spanning set and aid chemical interpretation of the repository. The analyses are applied to ensembles of cascade QMD simulations in which the four element types in PDMS are selectively excited in primary knock-on atom events. Our approach reveals a much higher degree of combinatorial complexity in this system than was inferred through radiolysis experiments. Probabilities are extracted for radiation-induced network changes including formation of branch points, carbon linkages, cycles, bond scissions, and carbon uptake into the Si-O siloxane backbone network. The general analysis framework presented here is readily extendable to modeling chemical degradation of other polymers and molecular materials and provides a basis for future quantum-informed multiscale modeling of radiation damage. Computer science ; Polymer ; Materials science ; Quantum ; Biological system ; Chemical physics ; Chemistry ; Physics Machine Learning in Materials Science ; Ion-surface interactions and analysis ; Carbon Nanotubes in Composites
Authors: Gabriel dos Passos Gomes | Guangcan Xu | Xiao-Lei Zhu | Lise‐Marie Chamoreau | Yongmin Zhang | Olivia Bistri Aslanoff | Sylvain Roland | Igor V. Alabugin | Matthieu Sollogoub
Source: ChemRxiv (preprint, 2020-04-28)
Field: Chemistry — Inorganic Chemistry

Mapping C−H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions What happens when a C−H bond is forced to interact with unpaired pairs of electrons at a positively charged metal? Such interactions can be considered as “contra-electrostatic” H-bonds, which combine the familiar orbital interaction pattern characteristic for the covalent contribution to the conventional H-bonding with an unusual contra-electrostatic component. While electrostatics is strongly stabilizing component in the conventional C−H•••X bonds where X is an electronegative main group element, it is destabilizing in the C−H•••M contacts when M is Au(I), Ag(I), or Cu(I) of NHC−M−Cl systems. Such remarkable C−H•••M interaction became experimentally accessible within (α-ICyDMe)MCl, NHC−Metal complexes embedded into cyclodextrins. Computational analysis of the model systems suggests that the overall interaction energies are relatively insensitive to moderate variations in the directionality of interaction between a C−H bond and the metal center, indicating stereoelectronic promiscuity of fully filled set of d-orbitals. A combination of experimental and computational data demonstrates that metal encapsulation inside the cyclodextrin cavity forces the C−H bond to point toward the metal, and reveals a still attractive “contra-electrostatic” H-bonding interaction. Electrostatics ; Covalent bond ; Chemistry ; Electrostatic interaction ; Crystallography ; Metal ; Atomic orbital ; Interaction energy ; Natural bond orbital ; Unpaired electron ; Chemical physics ; Electron ; Computational chemistry ; Molecule ; Physics ; Density functional theory ; Physical chemistry ; Quantum mechanics Asymmetric Hydrogenation and Catalysis ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Surface Chemistry and Catalysis
Authors: Galyna Tabunshchyk | Vadim Shalomeev | Peter Arras
Source:  (article, 2020-01-01)
Field: Materials Science — Biomaterials

Monitoring system for the tests of the Mg implants In the article authors are providing requirements analysis for the informational systems for medical trials. The author considered types of the experiments which could be conducted remotely with the Mg implants and designed an experiment for the in vivo tests of the Mg stem. In the paper the authors present three level architecture for the monitoring system the corrosion and solubility of Mg implants and model for data integration and transmission. Also suggested the model for the data integration and transition in to repository. Dentistry ; Medicine Magnesium Alloys: Properties and Applications ; Metal and Thin Film Mechanics ; Aluminum Alloys Composites Properties
Authors: José J. Plata | Antonio M. Márquez | Santiago Cuesta‐López | Javier Fdez. Sanz
Source: ChemRxiv (preprint, 2020-05-29)
Field: Materials Science — Materials Chemistry

Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Oxides Using High-Throughput Frameworks Doping remains as the most used technique to photosensitize ferroelectric oxides for solar cell applications. However, optimizing these materials is still a challenge. First, many variables should be considered, for instance dopant nature and concentration, synthesis method or temperature. Second, all these variables should be connected with the microstructure of the solid solution and its optoelectronic properties. Here, a computational high-throughput framework that combines Boltzmann statistics with DFT calculations is presented as a solution to accelerate the optimization of theses materials for solar cells applications. This approach has two main advantages: i) the automatic and systematic exploration of the configurational space and ii) the connection between the changes in the microstructure of the material and its electronic properties. One of the most studied doped-ferroelectric systems, [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x, is used as a study case. Our results not only agree with previous theoretical and experimental reports, but also explain the effect of some of the variables to consider when this material is synthesized. Microstructure ; Dopant ; Ferroelectricity ; Doping ; Materials science ; Space (punctuation) ; Throughput ; Solar cell ; Computer science ; Nanotechnology ; Optoelectronics ; Composite material ; Telecommunications Machine Learning in Materials Science
Authors: Qingxin Yao | Shuo Gao | Chengling Wu | Ting Lin | Yuan Gao
Source: ChemRxiv (preprint, 2020-10-30)
Field: Chemistry — Organic Chemistry

Enzymatic Non-Covalent Synthesis of a Versatile Platform for Bioorthogonal Prodrugs Activation to Combat Drug Resistance Multidrug resistance (MDR) often leads to the failure of the anticancer treatment. Besides the blockage of those MDR pathways, the development of more potent drugs are of urgent needs but largely postponed due to imbalance between safety and efficacy. The prodrug strategy, especially with bioorthogonal activation has shown immerse potential to balance safety and efficacy, while recent studies focus on few drug entities such as doxorubicin and MMAE, leaving the vast collection of toxins undetermined. Here we have enumerated typical molecular entities ranging from FDA approved drugs (doxorubicin, paclitaxel) to a heated ADC warhead (MMAF-OMe) and a trichothecene toxin (Mytoxin A) to demonstrate that the trans-cyclooctene (TCO) caging may serve as a general prodrug design to increase the therapeutic index for bioactive molecules. These prodrugs can be efficiently activated on-demand by the bioorthogonal activators whose distribution is regulated by the cell specific enzymatic non-covalent synthesis of supramolecular self-assemblies. These cell-specific prodrugs activation could not only reduce the toxicology of drugs but also enhance the synergistic therapeutic effect within a broad range of dose ratio. More importantly, these prodrugs activation share the same activator bearing assemblies, which allows the flexible shift of drug identities to successfully combat MDR cancer in vivo. In general, this versatile bioorthogonal prodrug activation platform is readily applicable to enlarge the therapeutic window for various bioactive molecules. We envision that the spatiotemporal controlled prodrug activation should facilitate the drug discovery and development. Prodrug ; Bioorthogonal chemistry ; Chemistry ; Drug ; Pharmacology ; Small molecule ; Drug discovery ; Biochemistry ; Combinatorial chemistry ; Medicine ; Click chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis
Authors: Satish Khatak
Source: International Journal for Modern Trends in Science and Technology (article, 2020-10-12)
Field: Materials Science — Polymers and Plastics

Intelligent Textiles and its applications: An overview Intelligent wearable clothing can be seen as textiles that possess the capability of sensing and responding to environmental changes. The clothing sense the physical activity of the person and his environment, monitor and analyze it, and accordingly attempts to respond in most appropriate manner. Intelligent textiles are laced with embedded electronics sensors and other circuitry into fabric thereby resulting in smart outfits capable of an array of diverse applications. Intelligent textiles find applications in defense sectors, railways, firefighters, police, skydivers, sports-persons and other professional activities. The aim of this study is to highlight the protective applications of wearable intelligent textiles and their significance in the present context. Clothing ; Wearable computer ; Wearable technology ; Context (archaeology) ; Electronics ; Internet of Things ; Human–computer interaction ; Computer science ; Intelligent sensor ; Architectural engineering ; Engineering ; Embedded system ; Wireless sensor network ; Electrical engineering ; Computer network Textile materials and evaluations
Authors: Salim Assaf
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2020-07-15)
Field: Materials Science — Polymers and Plastics

Textiles innovants nanostructurés pour le confort thermique Au cours des dix dernières années, les nanostructures photoniques ont représenté un paradigme pour le contrôle des radiations thermiques, offrant un panel de propriétés passionnantes pour les applications énergétiques. En raison de leurs capacités à contrôler et à gérer les ondes électromagnétiques à l'échelle de la longueur d'onde dans l’infrarouge moyen (Mid-IR), les nanostructures photoniques ont démontré leur capacité à gérer les propriétés des radiations thermiques d'une manière radicalement différente des émetteurs thermiques conventionnels. Les progrès fondamentaux du contrôle du rayonnement thermique ont conduit à différentes applications dans le domaine de l'énergie, comme les dispositifs thermophotovoltaïques ou à travers le concept de refroidissement radiatif diurne pour diminuer passivement la température des installations terrestres. Récemment, un autre domaine d'application est apparu dans le contrôle du rayonnement thermique, avec l'introduction de nanostructures photoniques dans les textiles. Le but de la thèse est d’étudier différentes membranes photoniques passives qui modulent le rayonnement optique du corps humain dans l’IR moyen pour assurer la thermorégulation individuelle. Pour cela, nous avons étudié les propriétés optiques de membranes polymères, en fonction de leur structuration. Nous avons montré que la membrane photonique est capable de moduler l'amplitude de transmission de 28% au profit ou au dépend de l'absorption et de la réflexion. Nous avons déterminé le bilan thermique entre le corps humain et le milieu environnant à travers la membrane photonique, en tenant compte des mécanismes de rayonnement, de convection et de conduction. Nous avons trouvé que la température de la peau est supérieure de presque 2 °C lorsque le corps humain est revêtu d'une membrane photonique structurée. Cette étude a été réalisée à partir de calculs analytiques et de codes de simulation numérique par la méthode des éléments finis (FEM). L’étude numérique a été accompagnée par des expériences de fabrication en salle blanche à l’IEMN et de caractérisation par spectroscopie infra rouge (FTIR) à l’école d’ingénieur HEI. Thermal comfort ; Architectural engineering ; Materials science ; Engineering ; Nanotechnology ; Mechanical engineering ; Manufacturing engineering ; Geography ; Meteorology Textile materials and evaluations
Authors: Abdul Ismail | Abdul Ismail Abdul Rani | Ghosh Bablu Kumar | Khairul Anuar | Chee Fuei Pien | S. S. Osman | Ismail Saad | Norjannah Yusop | A Akkaya | L Esmer | B Kantar | H etin | E Ayyildiz | D Banerjee | K Chattopadhyay | P Barker | A Monkman | M Petty | R Pride | S Bensmaine | B Benyoucef | A Bonea | D Bonfert | P Svasta | A Castro-Carranza | J Nolasco | M Estrada | Y Xu | M Benwadih | R Gwoziecki | J Pallars | S Cho | J Ko | J Jung | J Lee | D Choi | C Lee | H Dogan | S Elagoz | M Esopi | H Faltakh | M Mahdouani | I Hemdana | S Dkhil | Ben | R Bourguiga | J Davenas | A Imer | A Tombak | A Korkut | M Kadaoui | W Bouiadjra | A Saidane | S Belahsene | A Ramdane | J Kim | C Fuentes-Hernandez | D Hwang | W Potscavage | H Cheun | B Kippelen | A Kumar | S Vinayak | R Singh | Y Lee | J Park | J Choi | K Miandal | K Mohamad | A Alias | H Tak | F Chee | H Hoh | B Ghosh | H Fukuda | zgr | Y Alivov | C Liu | A Teke | M Reshchikov | S Doan | H Morko | S Sanjeev | D Kekuda | M Sendner | J Trollmann | A Pucci | H Shao | J Fang | H Wang | L Dai | T Lin | J Smith | R Hamilton | I Mcculloch
Source: ASM Science Journal (article, 2020-09-24)
Field: Materials Science — Materials Chemistry

Effect of Annealing Temperature on Electrical Properties of Hybrid ZnO/PTAA based Heterojunction Diode A hybrid type heterojunction diode based on Zinc Oxide (ZnO) and Poly(triarylamine)(PTAA) thin films is fabricated using radio frequency and spin coating method. These are conducted in ambient condition. This research is done to investigate the effects of temperature on Schottky properties of ZnO/PTAA diode. Materials science ; Optoelectronics ; Heterojunction ; Annealing (glass) ; Diode ; Composite material ZnO doping and properties ; GaN-based semiconductor devices and materials ; Semiconductor materials and interfaces
Authors: Lisa Arnold | Ze Zhang | Tolga Kaya | Bingbing Li | Q. Hu
Source:  (article, 2020-09-03)
Field: Materials Science — Materials Chemistry

Incorporating Engineering into the High School Chemistry Classroom She teaches in the area of microelectronic circuits, probability, statistics and random process Curriculum ; Computer science ; Service (business) ; Service-learning ; Mathematics education ; Pedagogy ; Psychology Graphene research and applications ; Graphene and Nanomaterials Applications ; Nanotechnology research and applications