jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moaaz Shehab | Camelia Stratulat | Kemal Ozcan | Aylin Boztepe | Alper İşleyen | Edwin Zondervan | Kai Moshammer
Source: Energies (article, 2022-04-09)
Field: Chemistry — Physical and Theoretical Chemistry

A Comprehensive Analysis of the Risks Associated with the Determination of Biofuels’ Calorific Value by Bomb Calorimetry Two of the most commonly used solid biomass sources for fuel are wood chips and wood pellets. The calorific value and the moisture content of those biofuels determine the efficiency of the CHP and the biorefinery plants. Therefore, with the increased shift towards a biobased economy, the biomass cost and its physical properties must be precisely determined. Most of the current standards are lacking and provide neither enough details about the issues caused by the biomass heterogeneity nor with the variation in experimental practice. Phenomena such as data scattering, poor repeatability and wide uncertainty, are mostly observed during the measurements of the calorific value and the moisture content. To overcome such issues, an interlaboratory comparison between three national metrology institutes using bomb calorimetry has taken place. The comparison helped to identify the root causes behind the poor reproducibility of the wood samples. Factors such as the equilibrium moisture content of the biomass, the pellet mass, the applied pressure to form the pellet, the handling techniques and the determination errors are highlighted and analyzed. The final results paved the way to provide an enhanced detailed experimental practice where the repeatability and reproducibility have been strongly improved. Moreover, the detailed uncertainty sources and calculations are presented. It has been found that by fulfilling the recommended approach the measurement repeatability improved by up to 50–80%, while the final uncertainty improved by 10–30%. This enhancement leads to a maximum relative expanded uncertainty of around ±1% (coverage factor of k = 2 and a confidence level of 95%). Repeatability ; Heat of combustion ; Pellets ; Biofuel ; Biomass (ecology) ; Environmental science ; Biorefinery ; Moisture ; Pellet ; Process engineering ; Water content ; Bioenergy ; Renewable energy ; Measurement uncertainty ; Metrology ; Pulp and paper industry ; Reproducibility ; Materials science ; Waste management ; Mathematics ; Statistics ; Engineering ; Chemistry ; Combustion ; Composite material ; Agronomy thermodynamics and calorimetric analyses ; Thermochemical Biomass Conversion Processes ; Environmental Impact and Sustainability
Authors: Alejandro Morales | Pablo Horstrand | Raúl Guerra | Raquel León | Samuel Ortega | María Díaz | José Melián | Sebastián López | José F. López | Gustavo M. Callicó | Ernestina Martel | Roberto Sarmiento
Source: Sensors (article, 2022-03-10)
Field: Chemistry — Analytical Chemistry

Laboratory Hyperspectral Image Acquisition System Setup and Validation Hyperspectral Imaging (HSI) techniques have demonstrated potential to provide useful information in a broad set of applications in different domains, from precision agriculture to environmental science. A first step in the preparation of the algorithms to be employed outdoors starts at a laboratory level, capturing a high amount of samples to be analysed and processed in order to extract the necessary information about the spectral characteristics of the studied samples in the most precise way. In this article, a custom-made scanning system for hyperspectral image acquisition is described. Commercially available components have been carefully selected in order to be integrated into a flexible infrastructure able to obtain data from any Generic Interface for Cameras (GenICam) compliant devices using the gigabyte Ethernet interface. The entire setup has been tested using the Specim FX hyperspectral series (FX10 and FX17) and a Graphical User Interface (GUI) has been developed in order to control the individual components and visualise data. Morphological analysis, spectral response and optical aberration of these pushbroom-type hyperspectral cameras have been evaluated prior to the validation of the whole system with different plastic samples for which spectral signatures are extracted and compared with well-known spectral libraries. Hyperspectral imaging ; Interface (matter) ; Computer science ; Graphical user interface ; Precision agriculture ; Remote sensing ; Full spectral imaging ; Ethernet ; Data acquisition ; Computer vision ; Set (abstract data type) ; Image processing ; Artificial intelligence ; Computer hardware ; Image (mathematics) ; Geology ; Geography Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Remote-Sensing Image Classification
Authors: Jianbo Fu | Qingxia Yang | Yongchao Luo | Song Zhang | Jing Tang | Ying Zhang | Hongning Zhang | Hanxiang Xu | Feng Zhu
Source: Briefings in Bioinformatics (article, 2022-11-19)
Field: Chemistry — Spectroscopy

Label-free proteome quantification and evaluation The label-free quantification (LFQ) has emerged as an exceptional technique in proteomics owing to its broad proteome coverage, great dynamic ranges and enhanced analytical reproducibility. Due to the extreme difficulty lying in an in-depth quantification, the LFQ chains incorporating a variety of transformation, pretreatment and imputation methods are required and constructed. However, it remains challenging to determine the well-performing chain, owing to its strong dependence on the studied data and the diverse possibility of integrated chains. In this study, an R package EVALFQ was therefore constructed to enable a performance evaluation on >3000 LFQ chains. This package is unique in (a) automatically evaluating the performance using multiple criteria, (b) exploring the quantification accuracy based on spiking proteins and (c) discovering the well-performing chains by comprehensive assessment. All in all, because of its superiority in assessing from multiple perspectives and scanning among over 3000 chains, this package is expected to attract broad interests from the fields of proteomic quantification. The package is available at https://github.com/idrblab/EVALFQ. Computer science ; R package ; Proteome ; Computational biology ; Quantitative proteomics ; Data mining ; Proteomics ; Bioinformatics ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Hong-jia Xiang | Ai-ling Zhong | Hong Wang | Ling Xiao | Tianren Deng | Teng‐Gen Hu | Peng Wen
Source: International Journal of Biological Macromolecules (article, 2022-07-20)
Field: Materials Science — Biomaterials

Fabrication of alkali lignin-based emulsion electrospun nanofibers for the nanoencapsulation of beta-carotene and the enhanced antioxidant property Emulsion ; Nanofiber ; Electrospinning ; Chemical engineering ; Carotene ; Materials science ; DPPH ; Antioxidant ; Pickering emulsion ; Differential scanning calorimetry ; Crystallinity ; Chemistry ; Polymer chemistry ; Nuclear chemistry ; Organic chemistry ; Polymer ; Composite material Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Polymer composites and self-healing
Authors: Buzuayehu Abebe | Dereje Tsegaye | H. C. Ananda Murthy
Source: RSC Advances (review, 2022-01-01)
Field: Materials Science — Materials Chemistry

Insight into nanocrystal synthesis: from precursor decomposition to combustion Nanotechnology-based synthesis of nanoscale materials has appealed to the attention of scientists in the modern scientific community. In the bottom-up approach, atoms start to aggregate/agglomerate and form nuclei within the minimum and maximum supersaturation range. Once nuclei are generated above the critical-free energy/radius, the growth is initiated by obeying the LaMar model with a slight extra simple growth by diffusion advancement. The <i>in situ</i> real-time liquid phase analysis using STEM, AFM, and XAS techniques is used to control precursor decomposition to the nanocrystal formation process and should be a non-stoppable technique. Solution combustion synthesis (SCS) is a time-/energy-efficient self-sustained process that produces mass-/ion transport active porous materials. SCS also permits the synthesis of evenly distributed-doped and hybrid-nanomaterials, which are beneficial in tuning crucial properties of the materials. The growth and development of nanocrystals, dehydrating the sol in the presence of a surfactant or/and fuel results in combustion once it arrives at the ignition temperature. Besides, the kinetic and thermodynamics controlled architecture-directing agent-assisted SCS offers colloidal nanocrystal framework formation, which is currently highly applicable for energy devices. This short review provides insightful information that adds to the existing nanocrystal synthesis process and solution combustion synthesis and recommends future directions in the field. Nanocrystal ; Decomposition ; Combustion ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering Quantum Dots Synthesis And Properties ; Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions
Authors: AkshatKumar Nigam | Robert Pollice | Gary Tom | Kjell Jorner | Willes, John | Luca Thiede | Anshul Kundaje | Alán Aspuru‐Guzik
Source: arXiv (Cornell University) (preprint, 2022-09-26)
Field: Materials Science — Materials Chemistry

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike. Benchmark (surveying) ; Benchmarking ; Suite ; Computer science ; Set (abstract data type) ; Field (mathematics) ; Data science ; Systems engineering ; Engineering ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Pol Sallés | Roger Guzmán | David Zanders | Alberto Quintana | Ignasi Fina | F. Sánchez | Wu Zhou | Anjana Devi | Mariona Coll
Source: ACS Applied Materials & Interfaces (article, 2022-03-01)
Field: Materials Science — Materials Chemistry

Bendable Polycrystalline and Magnetic CoFe<sub>2</sub>O<sub>4</sub> Membranes by Chemical Methods The preparation and manipulation of crystalline yet bendable functional complex oxide membranes has been a long-standing issue for a myriad of applications, in particular, for flexible electronics. Here, we investigate the viability to prepare magnetic and crystalline CoFe<sub>2</sub>O<sub>4</sub> (CFO) membranes by means of the Sr<sub>3</sub>Al<sub>2</sub>O<sub>6</sub> (SAO) sacrificial layer approach using chemical deposition techniques. Meticulous chemical and structural study of the SAO surface and SAO/CFO interface properties have allowed us to identify the formation of an amorphous SAO capping layer and carbonates upon air exposure, which dictate the crystalline quality of the subsequent CFO film growth. Vacuum annealing at 800 °C of SAO films promotes the elimination of the surface carbonates and the reconstruction of the SAO surface crystallinity. Ex-situ atomic layer deposition of CFO films at 250 °C on air-exposed SAO offers the opportunity to avoid high-temperature growth while achieving polycrystalline CFO films that can be successfully transferred to a polymer support preserving the magnetic properties under bending. Float on and transfer provides an alternative route to prepare freestanding and wrinkle-free CFO membrane films. The advances and challenges presented in this work are expected to help increase the capabilities to grow different oxide compositions and heterostructures of freestanding films and their range of functional properties. Materials science ; Crystallite ; Membrane ; Annealing (glass) ; Amorphous solid ; Oxide ; Crystallinity ; Chemical engineering ; Nanotechnology ; Layer (electronics) ; Thin film ; Composite material ; Metallurgy ; Crystallography ZnO doping and properties ; Multiferroics and related materials ; Electronic and Structural Properties of Oxides
Authors: Bin Zhao | Zhongxu Luo | Honglu Zhang | Huan Zhang
Source: Frontiers in Genome Editing (review, 2022-12-08)
Field: Materials Science — Materials Chemistry

Imaging tools for plant nanobiotechnology The successful application of nanobiotechnology in biomedicine has greatly changed the traditional way of diagnosis and treating of disease, and is promising for revolutionizing the traditional plant nanobiotechnology. Over the past few years, nanobiotechnology has increasingly expanded into plant research area. Nanomaterials can be designed as vectors for targeted delivery and controlled release of fertilizers, pesticides, herbicides, nucleotides, proteins, etc. Interestingly, nanomaterials with unique physical and chemical properties can directly affect plant growth and development; improve plant resistance to disease and stress; design as sensors in plant biology; and even be used for plant genetic engineering. Similarly, there have been concerns about the potential biological toxicity of nanomaterials. Selecting appropriate characterization methods will help understand how nanomaterials interact with plants and promote advances in plant nanobiotechnology. However, there are relatively few reviews of tools for characterizing nanomaterials in plant nanobiotechnology. In this review, we present relevant imaging tools that have been used in plant nanobiotechnology to monitor nanomaterial migration, interaction with and internalization into plants at three-dimensional lengths. Including: 1) Migration of nanomaterial into plant organs 2) Penetration of nanomaterial into plant tissues (iii)Internalization of nanomaterials by plant cells and interactions with plant subcellular structures. We compare the advantages and disadvantages of current characterization tools and propose future optimal characterization methods for plant nanobiotechnology. Nanobiotechnology ; Nanotechnology ; Nanomaterials ; Plant growth ; Characterization (materials science) ; Biotechnology ; Biology ; Materials science ; Nanoparticle ; Botany Nanoparticles: synthesis and applications ; Plant tissue culture and regeneration ; Leaf Properties and Growth Measurement
Authors: Ákos Lakatos
Source: Case Studies in Thermal Engineering (article, 2022-12-17)
Field: Chemistry — Spectroscopy

Thermal insulation capability of nanostructured insulations and their combination as hybrid insulation systems The applications of insulation materials in buildings and vehicles are more important than ever. Therefore, the application of thermal insulation materials having high-performance heat-blocking properties such as nano-structured insulations like aerogels and graphite polystyrene is essential. In this paper a comprehensive thermal characterization will be presented, executed on two types of fibrous aerogels (slentex, pyrogel) as well as on graphite-expanded polystyrene, to compare their thermal insulation capability. Moreover, their possible sandwich-structured application as hybrid insulation systems was tested, too. The surface analysis of the samples is going to be presented through microscopic and wetting experiments. Thermal conductivity as well as specific heat capacity measurement results of both individual and sandwich structures will be shown. Slentex aerogel has the lowest thermal conductivity and performed best of all. The results of the hybrid structures are promising. The moisture uptake of the pyrogel aerogel is the highest. Based on the measured values theoretical models will be applied for validation, moreover, a face-to-face analysis will also be presented. Furthermore, calculations regarding thermal properties will also be highlighted. Results of both infrared absorption tests and differentiated scanning calorimetry would help the decision makers and it proves the high infrared absorption of graphite polystyrene. Materials science ; Aerogel ; Thermal conductivity ; Thermal insulation ; Polystyrene ; Composite material ; Graphite ; Thermal ; Expanded polystyrene ; Wetting ; Differential scanning calorimetry ; Polymer ; Thermodynamics Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity ; Silicone and Siloxane Chemistry
Authors: Shiwanka V. Wanasinghe | Obed J. Dodo | Dominik Konkolewicz
Source: Angewandte Chemie (article, 2022-09-28)
Field: Materials Science — Polymers and Plastics

Dynamic Bonds: Adaptable Timescales for Responsive Materials Abstract Dynamic bonds introduce unique properties such as self‐healing, recyclability, shape memory, and malleability to polymers. Significant efforts have been made to synthesize a variety of dynamic linkers, creating a diverse library of materials. In addition to the development of new dynamic chemistries, fine‐tuning of dynamic bonds has emerged as a technique to modulate dynamic properties. This Review highlights approaches for controlling the timescales of dynamic bonds in polymers. Particularly, eight dynamic bonds are considered, including urea/urethanes, boronic esters, Thiol–Michael exchange, Diels–Alder adducts, transesterification, imine bonds, coordination bonds, and hydrogen bonding. This Review emphasizes how structural modifications and external factors have been used as tools to tune the dynamic character of materials. Finally, this Review proposes strategies for tailoring the timescales of dynamic bonds in polymer materials through both kinetic effects and modulating bond thermodynamics. Hydrogen bond ; Polymer ; Dynamic covalent chemistry ; Materials science ; Bond ; Chemistry ; Nanotechnology ; Chemical physics ; Organic chemistry ; Molecule ; Supramolecular chemistry Polymer composites and self-healing ; Photochromic and Fluorescence Chemistry ; Sulfur-Based Synthesis Techniques
Authors: Paramjit Kaur | Kamaljit Singh
Source: The Chemical Record (review, 2022-03-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Second‐order nonlinear polarizability of <i>“Push‐Pull”</i> chromophores. A decade of progress in donor‐π‐acceptor materials Fine tuning and switching of nonlinear optical response of ferrocene chromophores has been an area of considerable significance as evidenced by a large number of reports in the current literature. In this personal account, we present linear/nonlinear behavior and structure-activity relationships of several classes of donor-π-acceptor designs using organometallic and organic materials, developed by our research group during the last decade. The results especially the electronic absorption spectral and the hyper-Rayleigh scattering have been supported by theoretical calculations. Exploiting the redox behavior of ferrocene donor, we have demonstrated switching of quadratic nonlinear optical responses with reversible redox chemistry, which is a useful attribute of nonlinear optical materials. Based on the ease in synthesis, structure diversification and structure-based large and switchable second-order optical nonlinearity, these materials are potential candidates for electro-optic applications. Polarizability ; Chromophore ; Acceptor ; Nonlinear system ; Order (exchange) ; Nonlinear optics ; Materials science ; Chemistry ; Photochemistry ; Physics ; Condensed matter physics ; Quantum mechanics ; Organic chemistry ; Molecule Nonlinear Optical Materials Research ; Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry
Authors: Priyadarshani S. Sadalage | Mudasir A. Dar | Renuka Bhor | Bharat M. Bhalerao | Pravin N. Kamble | Ana Cláudia Paiva‐Santos | Mansingraj S. Nimbalkar | Kailas D. Sonawane | Kalpana Pai | Pramod S. Patil | Kiran D. Pawar
Source: Food Bioscience (article, 2022-09-07)
Field: Materials Science — Materials Chemistry

Optimization of biogenic synthesis of biocompatible platinum nanoparticles with catalytic, enzyme mimetic and antioxidant activities Platinum nanoparticles ; Platinum ; Catalysis ; Biocompatibility ; Chemistry ; Nanoparticle ; Biocompatible material ; Antioxidant ; Nuclear chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Biomedical engineering Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Zhengce An | Jinshu Huang | Yan Long | He Li | Bo Zhou
Source: The Journal of Physical Chemistry Letters (article, 2022-09-23)
Field: Materials Science — Materials Chemistry

Multichannel Control of PersL/Upconversion/Down-Shifting Luminescence in a Single Core–Shell Nanoparticle for Information Encryption Persistent luminescence (PersL) has been attracting substantial attention in diverse frontier applications such as optical information security and in vivo bioimaging. However, most of the reported PersL emissions are based on the dopants instead of the host matrix, which also plays an important role. In addition, there are few works on the PersL-based multifunctional nanoplatform in nanosized materials. Here, we report a class of novel nanostructure designs with PersL, upconversion, and down-shifting luminescence to realize the fine-tuning of emission colors under different excitation modes including steady-state irradiation, time-gating, and PersL generation. Blue, orange, and green emissions were easily achieved in such a single nanoparticle under suitable excitation modes. Moreover, the physical origin of the PersL of the CaF<sub>2</sub> matrix was discussed by simulating the energy band structure with Ca<sub><i>x</i></sub>F<sub><i>y</i></sub> defects. Our results provide new opportunities for the design of a new class of multifunctional materials, showing great promise in the field of information encryption security and multilevel anticounterfeiting. Luminescence ; Materials science ; Nanotechnology ; Photon upconversion ; Excitation ; Nanoparticle ; Encryption ; Dopant ; Optoelectronics ; Computer science ; Doping ; Engineering ; Electrical engineering ; Computer security Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications