jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marco Beaumont | Blaise L. Tardy | Guillermo Reyes | Tetyana V. Koso | Elisabeth Schaubmayr | Paul Jusner | Alistair W. T. King | Raymond R. Dagastine | Antje Potthast | Orlando J. Rojas | Thomas Rosenau
Source: ChemRxiv (preprint, 2021-06-15)
Field: Materials Science — Biomaterials

Assembling Native Elementary Cellulose Nanofibrils via a Dynamic and Spatially Confined Functionalization Selective surface modification of bio-sourced colloids affords effective fractionation and functionalization of polysaccharide-based nanomaterials, as shown by the classic TEMPO-mediated oxidation. However, such route leads to changes of the native surface chemistry, affecting interparticle interactions and limiting the full exploitation of the supermaterial properties associated with such nanomaterial assemblies. Here we introduce a methodology to extract elementary cellulose fibrils by treatment of biomass with N-succinylimidazole, achieving spatially confined (92% regioselectivity towards primary C6-OH) and dynamic surface functionalization, as elucidated by nuclear magnetic resonance, infrared spectroscopy, and gel permeation chromatography. No polymer degradation or crosslinking nor changes in crystallinity occur under the mild conditions of the process yielding elementary fibrils. The structure of the fibrils was validated by cross-corelating solid-state NMR, chromatographic analysis, and atomic force microscopy imaging. We demonstrate the fully reversible nature of the dynamic modification, which offers a significant opportunity for the reconstitution of the interfaces back to the native states, chemically and structurally. Consequently, access to 3D structuring of native elementary cellulose I fibrils is made possible, reproducing the supramolecular features of the native cellulosic supermaterials. Overall, we propose the reversible and regioselective surface succinylation as a suitable route to overcome current limitations in the production of cellulose nanomaterials, which is required to unlock the full potential of cellulose as a sustainable building block. Surface modification ; Cellulose ; Nanomaterials ; Chemical engineering ; Chemistry ; Regioselectivity ; Polymer ; Nanotechnology ; Materials science ; Organic chemistry Advanced Cellulose Research Studies ; Advanced Data Storage Technologies
Authors: Balaji S. Londhe | Santosh L. Khillare | Avinash M. Nalawade | Ramrao A. Mane
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2021-01-20)
Field: Chemistry — Organic Chemistry

BAKERS YEAST CATALYZED AND ULTRASOUND ACCELERATED SYNTHESIS OF 2-AMINO-2-CHROMENES In the present work, bakers yeast catalyzed efficient synthesis of 2-amino-2-chromenes in methanol is presented. Here the ultrasonication has dual role i.e. as a source of energy for the reaction and tool for the disruption of the yeast cells. The cyclocondensation has been essentially carried under neutral conditions, thus reducing the possibility of unwanted side reactions.\n\n\n&amp;nbsp; Catalysis ; Yeast ; Bakers Yeast ; Chemistry ; Organic chemistry ; Biochemistry ; Saccharomyces cerevisiae Synthesis and Reactions of Organic Compounds ; Chemical Reaction Mechanisms ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Özgü Özen | Demet Yılmaz | Kerim Yapıcı
Source: Research Square (preprint, 2021-12-27)
Field: Materials Science — Polymers and Plastics

A Novel Method For The Fibre-Based Conductive Ring Spun Yarn Production Abstract To take the advantages of spun yarns such as porosity, softness, bending as well as usability as yarn/fabric forms, in this study, it was worked on an alternative conductive yarn production method. Different from other methods such as coating, core-spun, blending, a conductive nanosuspension was applied to viscose, cotton and polyester open fibre bundles with different feeding amounts during the ring spinning with a specially developed apparatus. Reduced graphene oxide (rGO) was used to impart conductivity. Different from literature, rGO was synthesized with a single step process instead of two-step processes to ensure simple, easy-to-apply process and industrial applicability. Following to yarn production, winding, knitting and washing processes were realized to evaluate the changes in yarn conductivity and the usability of the yarns in the post-spinning processes. In addition to tensile properties of the yarns and air permeability of the fabrics, electrical resistance and environmental impact of the method was compared with immersion&amp;drying process. The results indicated that alternative method allows the production of conductive (lower resistance than 100 kΩ) but also stronger, flexible, washable and breathable electronic textile products with an environmentally friendly process. There has been no effort, as yet, to get conductivity in this manner. Therefore, the developed method can be considered to be a new application in the functional yarn production field. The produced conductive yarns can be converted into fabric form by weaving, knitting and embroidery. Therefore, they can also be seen as an ideal as the platforms for future wearable electronics. Yarn ; Spinning ; Materials science ; Viscose ; Composite material ; Electrical conductor ; Textile ; Polyester ; Weaving ; Environmentally friendly ; Air permeability specific surface ; Coating ; Layer (electronics) Textile materials and evaluations ; Advanced Sensor and Energy Harvesting Materials
Authors: Irena Ivanišević | Stjepan Milardović | Petar Kassal
Source: University of Zagreb University Computing Centre (SRCE) (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Recent Advances in (Bio)Chemical Sensors for Food Safety and Quality Based on Silver Nanomaterials There is a continuing need for tools and devices which can simplify, quicken and reduce the cost of analyses of food safety and quality.Chemical sensors and biosensors are increasingly being developed for this purpose, reaping from the opportunities provided by nanotechnology.Due to the distinct electrical and optical properties of silver nanoparticles (AgNPs), this material plays a vital role in (bio)sensor development.This review is an analysis of chemical sensors and biosensors based on silver nanoparticles with application in food and beverage matrices.It consists of academic research published from 2015 to 2020.The paper is structured to separately explore the designs of two major (bio)sensor classes: electrochemical (including voltammetric and impedimetric sensors) and optical sensors (including colourimetric and luminescent), with special focus on the type of silver nanomaterial and its role in the sensor system.The review indicates that diverse nanosensors have been developed, capable of detecting analytes such as pesticides, mycotoxins, fertilisers, microorganisms, heavy metals, and various additives with exceptional analytical performance.Current trends in the design of such sensors are highlighted and challenges which need to be overcome in the future are discussed. Nanomaterials ; Nanotechnology ; Food safety ; Quality (philosophy) ; Risk analysis (engineering) ; Environmental science ; Materials science ; Business ; Chemistry ; Physics ; Food science Advanced Nanomaterials in Catalysis
Authors: Haiqin Wang | Tiezheng Qian | Xinpeng Xu
Source: Soft Matter (preprint, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Onsager's variational principle in active soft matter Onsagers variational principle (OVP) was originally proposed by Lars Onsager in 1931 [L. Onsager, Phys. Rev., 1931, 37, 405]. This fundamental principle provides a very powerful tool for formulating thermodynamically consistent models. It can also be employed to find approximate solutions, especially in the study of soft matter dynamics. In this work, OVP is extended and applied to the dynamic modeling of active soft matter such as suspensions of bacteria and aggregates of animal cells. We first extend the general formulation of OVP to active matter dynamics where active forces are included as external non-conservative forces. We then use OVP to analyze the directional motion of individual active units: a molecular motor walking on a stiff biofilament and a toy two-sphere microswimmer. Next we use OVP to formulate a diffuse-interface model for an active polar droplet on a solid substrate. In addition to the generalized hydrodynamic equations for active polar fluids in the bulk region, we have also derived thermodynamically consistent boundary conditions. Finally, we consider the dynamics of a thin active polar droplet under the lubrication approximation. We use OVP to derive a generalized thin film equation and then employ OVP as an approximation tool to find the spreading laws for the thin active polar droplet. By incorporating the activity of biological systems into OVP, we develop a general approach to construct thermodynamically consistent models for better understanding the emergent behaviors of individual animal cells and cell aggregates or tissues. Active matter ; Polar ; Work (physics) ; Classical mechanics ; Variational principle ; Boundary (topology) ; Physics ; Dynamics (music) ; Soft matter ; Mechanics ; Statistical physics ; Chemistry ; Thermodynamics ; Mathematics ; Mathematical analysis ; Quantum mechanics Advanced Physical and Chemical Molecular Interactions ; Micro and Nano Robotics ; Advanced Thermodynamics and Statistical Mechanics
Authors: Nathan D. Israelsen
Source: Digital Commons - USU (Utah State University) (article, 2021-10-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface-Enhanced Raman Spectroscopy-Based Biomarker Detection for B-Cell Malignancies This thesis presents a light scattering-based method for biomarker detection, which could potentially be used for the quantification of multiple biomarkers specific to B-cell malignancies. This method uses fabricated gold nanoparticle probes to amplify inelastic light scattering in a process referred to as surface-enhanced Raman scattering. These gold nanoparticle probes were conjugated to antibodies for specific and targeted molecular binding. The spectrum of the amplified inelastic light scattering was detected using a spectrometer and a detector. To detect the light scattering signal from the gold nanoparticle probes, several commercial Raman spectrometer instruments were evaluated. Initial results from these evaluations are presented in this thesis. After system evaluation, a custom Raman microscope system was designed, built, and tested. This system was used for the development of a surface-enhanced Raman spectroscopy-based immunoassay. The development of this assay confirms the successful design of gold nanoparticle probes for the specific targeting and detection of immunoglobulins. The immunoassay also shows promise for the simultaneous detection of multiple biomarkers specific to B-cell malignancies. Surface-enhanced Raman spectroscopy ; Biomarker ; Raman spectroscopy ; Chemistry ; Optics ; Raman scattering ; Biochemistry ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced biosensing and bioanalysis techniques
Authors: Jun Liu | Yang Sun | Wenjian Liu | Zifeng Tan | Jingmin Jiang | Yanjie Li
Source: Research Square (preprint, 2021-01-25)
Field: Chemistry — Analytical Chemistry

Association of spectroscopically determined leaf nutrition related traits and breeding selection in Sassafras tzumu Selection (genetic algorithm) ; Biology ; Association (psychology) ; Statistics ; Agronomy ; Mathematics ; Computer science ; Psychology Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Date Palm Research Studies
Authors: Alex Lin | Isaak Mueller | Zong‐Yen Wu | Yasuo Yoshikuni | Peter Ercius
Source: Microscopy and Microanalysis (article, 2021-07-30)
Field: Materials Science — Biomaterials

High-throughput Characterization of CaCO<sub>3</sub> Mineralization in Genetically Engineered Organisms An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button. Characterization (materials science) ; Mineralization (soil science) ; Genetically engineered ; Caco-2 ; Throughput ; Computer science ; Nanotechnology ; Chemistry ; Materials science ; Biochemistry ; Telecommunications ; Gene Calcium Carbonate Crystallization and Inhibition ; Paleontology and Stratigraphy of Fossils ; Minerals Flotation and Separation Techniques
Authors: Gaurav Sikri | Ravinder Singh Sawhney
Source: Research Square (preprint, 2021-06-07)
Field: Chemistry — Electrochemistry

Elucidating Multiple Negative Differential Resistance and Rectification Ratio Through L-Aspartic Acid at Nanometre Scale Using Symmetrical Metal Electrodes Abstract Protein-based electronics is one of the growing areas of bio-nanoelectronics, where novel electronic devices possessing distinctive properties, are being fabricated using specific proteins. Furthermore, if the bio-molecule is analysed amidst different electrodes, intriguing properties are elucidated. This research article investigates the electron transport properties of L-aspartic acid (i.e., L-amino acid) bound to symmetrical electrodes of gold, silver, copper, platinum and palladium employing NEGF-DFT approach using self-consistent function. The theoretical work function of different electrodes is calculated using local density approximation and generalized gradient approximation approach. The calculated work function correlates well with the hole tunnelling barrier and conductance of the molecular device, which further authenticate the coupling strength between molecule and electrode. Molecule under consideration also exhibits the multiple negative differential resistance and rectification ratio with all the different electrodes, due to its asymmetrical structure. The molecular device using platinum electrodes exhibits the highest peak to valley ratio of 1.38 and rectification ratio of 3.20, at finite bias. The switching characteristics of different molecular device are justified with detailed transmission spectra and MPSH. These results indicate that L-aspartic acid and similar biomolecule can be vital to the growth of Proteotronics. Nanometre ; Rectification ; Differential (mechanical device) ; Metal ; Scale (ratio) ; Materials science ; Nanotechnology ; Chemistry ; Mathematics ; Physics ; Composite material ; Metallurgy ; Thermodynamics ; Quantum mechanics ; Voltage Electrochemical Analysis and Applications ; Molecular Junctions and Nanostructures ; Electrochemical sensors and biosensors
Authors: Yang Chen | Lingli Chen | Meijin Guo | Xu Li | Jinsong Liu | Xiaofeng Liu | Zhongbing Chen | Xiaojun Tian | Haoyue Zheng | Xiwei Tian | Ju Chu | Yingping Zhuang
Source: Research Square (preprint, 2021-05-12)
Field: Chemistry — Analytical Chemistry

Real-time and on-line parallel detection of key fermentation process parameters by near-infrared spectroscopy in different environments Abstract The fermentation process is dynamically changing, and the metabolic status can be grasped through real-time monitoring of environmental parameters. In this study, a real-time and on-line monitoring experiment platform for substrates and products detection was developed based on non-contact type near-infrared (NIR) spectroscopy technology. The prediction models for monitoring the fermentation process of lactic acid, sophorolipids and sodium gluconate were established based on partial least-squares regression and internal cross-validation methods. Through fermentation verification, the accuracy and precision of the NIR model for the complex fermentation environments, different rheological properties (uniform system and multi-phase inhomogeneous system) and different parameter types (substrate, product and nutrients) have good applicability, and R 2 is greater than 0.90, exhibiting a good linear relationship. The root mean square error shows that the model has high credibility. This research provides a basis for the application of NIR spectroscopy in complex fermentation systems. Key (lock) ; Process (computing) ; Line (geometry) ; Spectroscopy ; Infrared ; Infrared spectroscopy ; Time line ; Computer science ; Chemistry ; Physics ; Optics ; Mathematics ; Computer security ; Organic chemistry ; Operating system ; Multimedia Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Francesco Marin | Serena Tombolesi | Tommaso Salzillo | Omer Yaffe | Lucia Maini
Source: ChemRxiv (preprint, 2021-12-15)
Field: Materials Science — Materials Chemistry

Thorough investigation on the high-temperature polymorphism of dipentyl-perylenediimide: thermal expansion vs polymorphic transition. N,N’-dipentyl-3,4,9,10-perylendiimide (PDI-C5) is an organic semiconducting material which has been extensively investigated as model compound for its optoelectronic properties. It is known to be highly thermally stable, that it exhibits solid-state transitions with temperature and that thermal treatments lead to an improvement in its performance in devices. Here we report a full thermal characterization of PDI-C5 by combination of differential scanning calorimetry, variable temperature X-ray diffraction, hot stage microscopy, and variable temperature Raman spectroscopy. We identified two high temperature polymorphs, form II and form III, which form respectively at 112 °C and at 221 °C and we determined their crystal structure from powder data. Form II is completely reversible upon cooling with low hysteresis, while form III revealed a different thermal behaviour upon cooling depending on the technique and crystal size. The crystal structure’s features of the different polymorphs are discussed and compared, and we looked into the role of the perylene core and alkyl chains during solid-state transitions. The thermal expansion principal axis of PDI-C5 crystal forms is reported showing that all the reported forms possess negative thermal expansion (X1) and large positive thermal expansion (X3) which are correlated to thermal behaviour observed. Differential scanning calorimetry ; Raman spectroscopy ; Materials science ; Negative thermal expansion ; Thermal expansion ; Polymorphism (computer science) ; Crystallography ; Thermal ; Thermal analysis ; Crystal (programming language) ; Glass transition ; Crystal structure ; Heat capacity ; Chemistry ; Thermodynamics ; Polymer ; Optics ; Composite material Thermal and Kinetic Analysis ; Nonlinear Optical Materials Research ; Synthesis and properties of polymers
Authors: Yangbo Ning | Jiantao Tan | Zhifan Wang | Yuanhua Wang
Source: Journal of Organometallic Chemistry (article, 2021-09-12)
Field: Chemistry — Organic Chemistry

Fine-tuning dirhodium compounds with bridging ligands: Synthesis, structure, catalytic efficiency Chemistry ; Bridging (networking) ; Propargyl ; Catalysis ; Bridging ligand ; Stereochemistry ; Ligand (biochemistry) ; Combinatorial chemistry ; Molecule ; Organic chemistry ; Receptor Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Dirk Trauner | Bruno Matos Paz
Source: Synfacts (article, 2021-10-19)
Field: Chemistry — Organic Chemistry

Fine-Tuning of Acid–Base Equilibria on the Synthesis of the Hexacyclic Core of Palau’amine Key words Palau’amine - molecular simplification - marine alkaloids - structure–activity relationship - immunosuppressive alkaloids Chemistry ; Core (optical fiber) ; Base (topology) ; Amine gas treating ; Combinatorial chemistry ; Organic chemistry ; Optics Asymmetric Synthesis and Catalysis ; Inorganic and Organometallic Chemistry ; Chemical synthesis and alkaloids
Authors: Hae Sol Lee | Nam Sun Kim | Dong‐il Kwon | Su‐Kyung Lee | Muhammad Numan | Taesung Jung | Kanghee Cho | Michal Mazur | Hae Sung Cho | Changbum Jo
Source: Advanced Materials (article, 2021-12-01)
Field: Chemistry — Inorganic Chemistry

Post‐Synthesis Functionalization Enables Fine‐Tuning the Molecular‐Sieving Properties of Zeolites for Light Olefin/Paraffin Separations (Adv. Mater. 48/2021) Molecular Sieves Zeolite molecular sieves are widely used in gas separation, but this application often requires discriminating differences as little as 0.1 Å. Molecular sieving with such size selectivity demands zeolites with highly tunable pore diameters. In article number 2105398, Michal Mazur, Hae Sung Cho, Changbum Jo, and co-workers report the development of a versatile method for tuning zeolite micropores by attaching organic molecules to internal bridging oxygens, thereby obtaining size-selective adsorbents for light olefin/paraffin separation. Molecular sieve ; Olefin fiber ; Zeolite ; Materials science ; Chemical engineering ; Selectivity ; Surface modification ; Adsorption ; Molecule ; Selective adsorption ; Gas separation ; Nanotechnology ; Organic chemistry ; Catalysis ; Polymer ; Membrane ; Chemistry ; Composite material Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Tomoyuki Kurioka | Shinsuke Inagi
Source: The Chemical Record (article, 2021-09-01)
Field: Materials Science — Polymers and Plastics

Cover Feature: Electricity‐Driven Post‐Functionalization of Conducting Polymers (Chem. Rec. 9/2021) The cover picture shows post-functionalization of conducting polymers using electrochemical approaches. The electricity-driven post-functionalization achieved the various transformation of chemical structures of the conducting polymers, leading to fine-tuning of their properties, and surface modification of the conducting polymer films. The recent developments in electrochemical polymer reaction of conducting polymers are summarized from the viewpoints of reaction systems and electrolytic methodologies. See the Personal Account by T. Kurioka and S. Inagi (DOI: 10.1002/tcr.202100052). Surface modification ; Polymer ; Cover (algebra) ; Materials science ; Conductive polymer ; Electrochemistry ; Nanotechnology ; Polymer science ; Chemical engineering ; Polymer chemistry ; Chemistry ; Electrode ; Engineering ; Composite material ; Mechanical engineering ; Physical chemistry Conducting polymers and applications
Authors: Alok Shukla | R. Prasad | Prem Kumar
Source: Trends journal of sciences research (article, 2021-07-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: &lt;i&gt;p&lt;/i&gt;-azoxyanisole, &lt;i&gt;p&lt;/i&gt;-azoxyphenetole, ethyl-&lt;i&gt;p&lt;/i&gt;-azoxybenzoate, ethyl-&lt;i&gt;p&lt;/i&gt;-azoxycinnamate and &lt;i&gt;n&lt;/i&gt;-octyl-&lt;i&gt;p&lt;/i&gt;-azoxycinnamate The present work describes the geometry and electronic structures of liquid crystals of azoxybenzene group and their reactivity with respect to molecular properties: total energy, ionization potential, electron affinity, HOMO energy, LUMO energy, electronegativity, hardness and dipole moment. Literature shows that mesomorphism depends particularly on the nature of terminal groups and their linkages with parent molecule. And thus substitution of terminal groups can help to fine tune the liquid crystal behavior and also their applications. In this work the effect of four terminal groups of same and diverse nature has been studied. For the study, the molecular modeling and geometry optimization of the compounds have been performed on workspace program of CAChe Pro 5.04 software of Fujitsu using DFT method. Electronegativity ; Ionization energy ; Reactivity (psychology) ; HOMO/LUMO ; Dipole ; Chemistry ; Liquid crystal ; Group (periodic table) ; Electron affinity (data page) ; Molecule ; Molecular orbital ; Crystallography ; Computational chemistry ; Materials science ; Ionization ; Organic chemistry ; Optoelectronics Liquid Crystal Research Advancements ; Synthesis and properties of polymers ; Nonlinear Optical Materials Research