jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Peter Moeck
Source: Preprints.org (preprint, 2018-04-07)
Field: Materials Science — Materials Chemistry

Towards Generalized Noise-Level Dependent Crystallographic Symmetry Classifications of More or Less Periodic Crystal Patterns Geometric Akaike Information Criteria (G-AICs) for generalized noise-level dependent crystallographic symmetry classifications of two-dimensional (2D) images that are more or less periodic in either two or one dimensions as well as Akaike weights for multi-model inferences and predictions are reviewed. Such novel classifications do not refer to a single crystallographic symmetry class exclusively in a qualitative and definitive way. Instead, they are quantitative, spread over a range of crystallographic symmetry classes, and provide opportunities for inferences from all classes (within the range) simultaneously. The novel classifications are based on information theory and depend only on information that has been extracted from the images themselves by means of maximal likelihood approaches so that these classifications are objective. This is in stark contrast to the common practice whereby arbitrarily set thresholds or null hypothesis tests are employed to force crystallographic symmetry classifications into apparently definitive/exclusive states, while the geometric feature extraction results on which they depend are never definitive in the presence of generalized noise, i.e., in all real-world applications. Thus, there is unnecessary subjectivity in the currently practiced ways of making crystallographic symmetry classifications, which can be overcome by the approach outlined in this review. Akaike information criterion ; Symmetry (geometry) ; Noise (video) ; Range (aeronautics) ; Class (philosophy) ; Set (abstract data type) ; Mathematics ; Computer science ; Artificial intelligence ; Image (mathematics) ; Geometry ; Statistics ; Materials science Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Katherine Medina
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-04-25)
Field: Materials Science — Biomaterials

The effect of symbiosis between silkworm ( <i>Bombyx mori</i> ) and <i>Firmicutes</i> on silk production Abstract Silkworm conditioning systems are widely popular due to enhancements observed in productivity and in resource efficiencies. However, limited knowledge is available on how intra-gut interspecific collaboration between the work and gut bacteria affects silk dry matter biomass production. The study was to study how gut bacteria, specifically fermicutes boost the dry silk production in Bombyx mori by altruistic/symbiotic interactions. Materials and methods Greenhouse experiments were carried out to test the yield, biomass, nutrient uptake, parameters of gut morphology traits and glycolysis in 2017, the experiment included three treatments: no barrier treatment (NB) allowing complete gut collaboration, mesh barrier (MB) of partial gut collaboration and solid barrier (SB) without any exchanges of water and nutrients and gut collaboration. Results The yield of silk production was increased by 53.6% and 27.8% in the treatments with complete gut collaborations compared to that without gut collaborations. Nitrogen (N), phosphorus (P) and Potassium (K) acquisitions of silk proteins were 1.71, 1.97 and 1.47 times for silkworm, and 1.25, 1.21, and 1.19 times for firmicutes in complete gut collaborations as high as in no gut collaborations, respectively. The length and surface area was increased by 42.9% and 43.6% for silkworm, 62.4% and 58.8% for firmicutes in complete gut collaborations compared to that in no gut collaborations. The worm length, leave number and net photosynthetic rate of silkworm were significantly boosted, while there is no significant effect on firmicutes . Conclusions The improvement of yield and nutrient acquisition may result from silkworm morphological and functional pliability induced from altruistic collaborations of firmicutes . The results would contribute to a comprehensive understanding of the response of silkworm and firmicutes to the gut collaboration on the basis of interspecific facilitation for silkworm/ firmicutes system . Firmicutes ; Bombyx mori ; SILK ; Nutrient ; Biology ; Dry matter ; Gut flora ; Bacteria ; Food science ; Animal science ; Ecology ; Biochemistry ; Materials science Silk-based biomaterials and applications ; Insect symbiosis and bacterial influences ; Insect and Arachnid Ecology and Behavior
Authors: Lei Wang | Sujun Li | Haixu Tang
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-04-25)
Field: Chemistry — Spectroscopy

msCRUSH: fast tandem mass spectra clustering using locality sensitive hashing Abstract Large-scale proteomics projects often generate massive and highly redundant tandem mass (MS/MS) spectra. Spectra clustering algorithms can reduce the redundancy in these datasets, and thus speed up the database searching for peptide identification, a major bottleneck for proteomic data analysis. Furthermore, the consensus spectra derived from highly similar MS/MS spectra in the same cluster may enhance the signal peaks while reduce the noise peaks, and thus will improve the sensitivity of peptide identification. In this paper, we present the software msCRUSH, which implemented a novel spectra clustering algorithm based on the locality sensitive hashing (LSH) technique. When tested on a large-scale proteomic dataset consisting of 18.4 million spectra (including 11.5 million spectra of charge 2+), msCRUSH runs 7.6-12.1x faster than the state-of-the-art spectra clustering software, PRIDE Cluster, while achieves higher clustering sensitivity and comparable accuracy. Using the consensus spectra reported by msCRUSH, commonly used spectra search engines MSGF+ and Mascot can identify 5% and 4% more unique peptides, respectively, comparing to the identification results from the raw MS/MS spectra at the same false discovery rate (1% FDR) of peptides. msCRUSH is implemented in C++, and is released as open source software. Locality-sensitive hashing ; Cluster analysis ; Computer science ; Mass spectrum ; Spectral line ; Bottleneck ; Cluster (spacecraft) ; Software ; Data mining ; Pattern recognition (psychology) ; Hash function ; Chemistry ; Artificial intelligence ; Hash table ; Physics ; Mass spectrometry ; Chromatography Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Machine Learning in Bioinformatics
Authors: Qinyuan Chai
Source: OhioLink ETD Center (Ohio Library and Information Network) (article, 2018-05-22)
Field: Materials Science — Polymers and Plastics

Synthesis and Characterization of Shape Memory Polyurethane/ureas Containing Sulfated Sugar Units Shape memory polymers are stimuli responsive materials with their shape can be temporarily changed and fixed into certain shape.Once applying some stimuli such as heat, light, chemicals, pH change etc., they can quickly recover back to the original shape without any external force needed.Due to this excellent flexibility of shape, shape memory polymers are widely investigated as promising novel materials in various fields.This dissertation is mainly based on the work of synthesis, characterization and modification of shape memory polyurethane/ureas with sulfated sugar units for potential blood contacting applications.First, covalently crosslinked polyurethane/urea polymers were synthesized using diamine monomers modified with pendant glucose groups and 2,4-toluene diisocyanate (TDI), poly(ethylene glycol) (PEG) and 1,1,1tris(hydroxymethyl)ethane (triol) comonomers.The polymers displayed shape memory behavior with a switching temperature dependent on the glass transition temperature.The glass transition temperature is tuned by varying the mole ratio between the glucose-diamine and PEG used in the polymerization.The polymer recovered to the permanent shape when heated to 50 C.Finally, the surface of a film of the polymer can be sulfated without sacrificing the shape memory properties.Then, this type of shape memory material with anticoagulant surfaces was processed into highly interconnected foam structure by solvent casting/particulate leaching technology.The synthesized foams good shape memory behavior as evidenced by fixity and recovery values.The materials properties of the foams can v AcknowledgementFirst of all, I would like to express my sincere gratitude to my advisor, Dr. Neil Ayres, for his continuous support and guidance over the past five years.I enjoyed the five years' PhD journey with the preciseness academic atmosphere, the supportive research environment, and the freedom of research direction and project selection he provided.The experience is not easy, but with all his patience, motivation, and immense knowledge trained me into a professional polymer research chemist.I will always remember the "brain storm" discussion from day to day, the "should know" type questions in group meeting, Sugar ; Polyurethane ; Characterization (materials science) ; Chemistry ; Sulfation ; Organic chemistry ; Materials science ; Biochemistry ; Nanotechnology Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry ; Synthesis of Indole Derivatives
Authors: Enrique Daza
Source: IDEALS (University of Illinois Urbana-Champaign) (article, 2018-04-20)
Field: Materials Science — Biomaterials

Inverted micelles: a novel method of theranostic agent encapsulation for enhanced nano-delivery This thesis outlines an innovative solution for packaging an expansive set of theranostic agents for high-throughput intracellular delivery, which offers numerous advantages over liposomes and other contemporary encapsulation modalities. This encapsulation method works by using a simple 2-step phase-transfer chemistry. The first step consists of enveloping the agents within an inverted micelle capsule, and in the second step, they are repackaged with an outer lipid-based shell to produce a structure termed the NanoCapsule (NCAP). \nOur encapsulation procedure is adaptable and robust, with modifiable size, chemistry, and surface properties and it is compatible with agents such as ions, small molecules, and ~10 nm nanoparticles. This method greatly simplifies hydrophobic encapsulation and surface modification, which is otherwise a costly and technically challenging procedure that relies on anaerobic reactions in an organic medium. Our encapsulation procedure can also be scaled with high-throughput efficacy. Furthermore, the inverted micelles and NCAP coating consist of materials that have been shown to provide excellent biocompatibility. \nWith this methodology, agents are encapsulated without a significant amount of aqueous solvent in the lumen of the nanoparticle, thus, delivering a more concentrated and stable payload to the tumor site without the leaky tendencies of liposomal encapsulation. Within this thesis, we show how the NCAP architecture retains long-term stability and quantifiably enhances payload delivery intracellularly through in vitro and in vivo investigations. Furthermore, the highly customizable nature of our encapsulation methodology is especially desirable for theranostic applications in personalized medicine. Therefore, our strategy could become a widely-used methodology for encapsulating and delivering personalized theranostics, customized to match precise therapeutic needs. Encapsulation (networking) ; Micelle ; Nanotechnology ; Nano- ; Drug delivery ; Nanoparticle ; Materials science ; Chemistry ; Computer science ; Computer security Nanoparticle-Based Drug Delivery ; Surfactants and Colloidal Systems
Authors: Jie He
Source: OhioLink ETD Center (Ohio Library and Information Network) (article, 2018-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Nanomaterials for Biosensing, Optimizations and Applications Nanotechnology ; Biosensor ; Nanomaterials ; Computer science ; Materials science Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Dubinin Petr S. | Zaloga Alexandr N. | Burakov Sergey V. | Gusev Konstantin A. | Andryushchenko Evgeniy S. | Yakimov Igor S. | Samoilo Alexandr S.
Source: Journal of Siberian Federal University Chemistry (article, 2018-06-01)
Field: Materials Science — Materials Chemistry

Full-Profile X-Ray Phase Analysis of the Composition of Aluminum Electrolyte on the Basis of a Multipopulation Evolutionary Algorithm and Elemental Analysis Data We developed a method of self-configurable multipopulational parallel genetic algorithm (SGA) and successfully applied it to a standardless automatic full-profile X-ray phase analysis of aluminum bath samples. The method spares a user-analyst from working on the empirical choice of the genetic algorithm settings and shows the efficiency of the automatic QPA by the Rietveld method under the control of the SGA, as well as the possibility of using it for express monitoring of the bath composition in aluminum production. Composition (language) ; Elemental analysis ; Aluminium ; Electrolyte ; Basis (linear algebra) ; Algorithm ; Phase (matter) ; Materials science ; Computer science ; Analytical Chemistry (journal) ; Chemistry ; Mathematics ; Metallurgy ; Inorganic chemistry ; Environmental chemistry ; Art ; Organic chemistry ; Geometry ; Physical chemistry X-ray Diffraction in Crystallography ; Metal Extraction and Bioleaching ; Bauxite Residue and Utilization
Authors: Zhenwei Yu
Source: Research Online (University of Wollongong) (article, 2018-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Emerging Wettabilities and their applications of water, oil and liquid metals Over the past ten years, interfacial materials system, superwettability with water and oil, have been widely studied and utilized in practical applications such as self-cleaning, oil/water separation, water collection, anti-fogging, and anti-icing. Although the materials with superwettability show excellent performance of applications compared with the traditional methodology, they still suffer from various disadvantages including poor durability, high cost and complex preparation method. So, design and simple fabrication of advanced superwettability materials with low cost, good chemical and mechanical stability are of significance in environmental safety, water resource shortage, and other domains. Furthermore, new interfacial materials system, liquid metal/liquid/solid type wettability, has been attracted increasing attentions in recent years due to the unique and superior chemical properties of room temperature liquid metals. New applications and phenomena have been explored in the field of electronics, optics, fluid dynamics, and robots. Environmental science ; Petroleum engineering ; Engineering Electrostatics and Colloid Interactions ; Electrohydrodynamics and Fluid Dynamics
Authors: Xiaolong Xu
Source: SPIRE - Sciences Po Institutional REpository (article, 2018-03-27)
Field: Materials Science — Materials Chemistry

Films minces d'oxydes de tungstène nano-structurés par pulvérisation réactive : application comme capteurs de gaz Cette thèse est dédiée à l’élaboration de couches minces d'oxydes de tungstène par pulvérisation cathodique réactive. Afin de jouer sur la composition des films, le procédé de pulsation du gaz réactif (RGPP) est mis en œuvre pour changer les concentrations en oxygène et en tungstène. En parallèle, la technique de dépôt sous incidence oblique (GLAD) est développée pour produire différentes architectures, à savoir des colonnes inclinées, des zigzags ou encore des spirales, et augmenter le rapport surface-volume dans les films. La co-pulvérisation GLAD est également étudiée en utilisant deux cibles inclinées et séparées de W et WO3. Les relations entre la microstructure, la composition, les propriétés électroniques et optiques des films d'oxydes de tungstène sont systématiquement étudiées. Ils sont finalement appliqués comme couches actives pour des capteurs résistifs afin d'améliorer la détection de vapeur de dodécane et d'ozone gazeux. La microstructure poreuse élevée des colonnes inclinées produite par GLAD combinée à une composition ajustée par RGPP conduit à définir une gamme de films d'oxydes de tungstène attractifs pour améliorer les performances capteurs. Humanities ; Physics ; Materials science ; Chemistry ; Art Catalytic Processes in Materials Science ; Electronic and Structural Properties of Oxides ; Semiconductor materials and devices
Authors: Xiaohan Zhang
Source: DESY (CERN, DESY, Fermilab, IHEP, and SLAC) (article, 2018-01-01)
Field: Materials Science — Biomaterials

Macromolecular pHPMA-Based Nanoparticles for Solid Tumor Targeting: Behavior in Protein Environment Nanoparticles(NPs) formed by self-assembly of amphiphilic poly(N-(2-hydroxypropyl)-methacrylamide) copolymers are potential drug carriers for solid tumor treatment. In this work, their structure and behavior are investigated in solutionsof human serum albumin (HSA) in phosphate buffered saline. It is found, that the interaction between HSA and the NPs neither alters the size nor the structure of the NPs. Thus, the drug delivery is not hindered by the presence of HSA. Methacrylamide ; Human serum albumin ; Nanoparticle ; Amphiphile ; Chemistry ; Drug delivery ; Copolymer ; Drug carrier ; Biophysics ; Macromolecule ; Drug ; Chemical engineering ; Materials science ; Nanotechnology ; Biochemistry ; Polymer ; Organic chemistry ; Pharmacology Nanoparticle-Based Drug Delivery ; Mass Spectrometry Techniques and Applications ; Protein Interaction Studies and Fluorescence Analysis
Authors: Bryce S. Murray
Source: OhioLink ETD Center (Ohio Library and Information Network) (article, 2018-08-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Anchoring-Induced Topological Defects in Nematic Liquid Crystals: Core Relaxation Mechanisms and Electro-Optics and carbon dots, into the liquid crystal.We make progress towards trapping these nanoparticles in scribed defects.I include a description of some work done towards near-field optical scanning microscopy in thin nematic films.As a whole, this work serves to create TDs and explore several of their basic structural and electro-optic properties. Anchoring ; Liquid crystal ; Core (optical fiber) ; Materials science ; Optics ; Topological defect ; Relaxation (psychology) ; Biaxial nematic ; Condensed matter physics ; Physics ; Optoelectronics ; Engineering ; Psychology Liquid Crystal Research Advancements ; Nonlinear Dynamics and Pattern Formation
Authors: Srimanta Pakhira | José L. Mendoza-Cortés
Source: ChemRxiv (preprint, 2018-10-15)
Field: Materials Science — Materials Chemistry

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials Covalent organic frameworks (COFs) have emerged as an important class of nano-porous crystalline materials with many potential applications. They are intriguing platforms for the design of porous skeletons with special functionality at the molecular level. However, despite their extraordinary properties, it is difficult to control their electronic properties, thus hindering the potential implementation in electronic devices. A new form of nanoporous material, COFs intercalated with first row transition metal is proposed to address this fundamental drawback - the lack of electronic tunability. Using first-principles calculations, we have designed 31 new COF materials in-silico by intercalating all of the first row transition metals (TMs) with boroxine-linked and triazine-linked COFs: COF-TM-x (where TM=Sc-Zn and x=3-5). This is a significant addition considering that only 187 experimentally COFs structures has been reported and characterized so far. We have investigated their structure and electronic properties. Specifically, we predict that COF's band gap and density of states (DOSs) can be controlled by intercalating first row transition metal atoms (TM: Sc - Zn) and fine tuned by the concentration of TMs. We also found that the $d$-subshell electron density of the TMs plays the main role in determining the electronic properties of the COFs. Thus intercalated-COFs provide a new strategy to control the electronic properties of materials within a porous network. This work opens up new avenues for the design of TM-intercalated materials with promising future applications in nanoporous electronic devices, where a high surface area coupled with fine-tuned electronic properties are desired. Nanoporous ; Materials science ; Intercalation (chemistry) ; Covalent bond ; Nanotechnology ; Electronic structure ; Porosity ; Transition metal ; Porous medium ; Chemistry ; Computational chemistry ; Composite material ; Inorganic chemistry ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Srimanta Pakhira | José L. Mendoza-Cortés
Source: ChemRxiv (preprint, 2018-06-28)
Field: Materials Science — Materials Chemistry

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials &lt;div&gt;Covalent organic frameworks (COFs) have emerged as an important class of nano-porous crystalline materials with many potential applications. They are intriguing platforms for the design of porous skeletons with special functionality at the molecular level. However, despite their extraordinary properties, it is difficult to control their electronic properties, thus hindering the potential implementation in electronic devices. A new form of nanoporous material, COFs intercalated with first row transition metal is proposed to address this fundamental drawback - the lack of electronic tunability. Using first-principles calculations, we have designed 31 new COF materials &lt;i&gt;in-silico&lt;/i&gt; by intercalating all of the first row transition metals (TMs) with boroxine-linked and triazine-linked COFs: COF-TM-x (where TM=Sc-Zn and x=3-5). This is a significant addition considering that only 187 experimentally COFs structures has been reported and characterized so far. We have investigated their structure and electronic properties. Specifically, we predict that COF's band gap and density of states (DOSs) can be controlled by intercalating first row transition metal atoms (TM: Sc - Zn) and fine tuned by the concentration of TMs. We also found that the $d$-subshell electron density of the TMs plays the main role in determining the electronic properties of the COFs. Thus intercalated-COFs provide a new strategy to control the electronic properties of materials within a porous network. This work opens up new avenues for the design of TM-intercalated materials with promising future applications in nanoporous electronic devices, where a high surface area coupled with fine-tuned electronic properties are desired.&lt;/div&gt; Nanoporous ; Intercalation (chemistry) ; Covalent bond ; Materials science ; Nanotechnology ; Electronic structure ; Transition metal ; Porosity ; Band gap ; Chemistry ; Computational chemistry ; Inorganic chemistry ; Composite material ; Optoelectronics ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Ann‐Katrin U. Michel | Andreas Heßler | Thomas Taubner
Source: Advanced Photonics 2018 (BGPP, IPR, NP, NOMA, Sensors, Networks, SPPCom, SOF) (article, 2018-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Towards three-dimensionally programmable metadevices Programmed broadband fine-tuning of hybrid metasurface resonances in the infrared spectral range is realized by applying nanosecond laser pulses to a phase-change material thin film covering metallic nanostructures and taking advantage of the local resonator’s field. Broadband ; Resonator ; Nanosecond ; Materials science ; Laser ; Optoelectronics ; Range (aeronautics) ; Phase (matter) ; Optics ; Infrared ; Field (mathematics) ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications