jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fakhreddin Salehi
Source: International Journal of Fruit Science (review, 2019-08-13)
Field: Chemistry — Analytical Chemistry

Recent Advances in the Modeling and Predicting Quality Parameters of Fruits and Vegetables during Postharvest Storage: A Review Artificial neural network (ANN), genetic algorithm (GA), fuzzy logic (FL), and adaptive neurofuzzy inference system (ANFIS) have been applied in every aspect of food science in the recent years. These models are useful tools for fruit and vegetable monitoring; grading and classification; modeling the respiration rate; predicting and modeling quality properties; modeling of microbial growth; and forecasting chemical, physical, and sensorial characteristics during processing and postharvest storage. These models hold an enormous deal of promise for modeling difficult task;s in practice control and simulation and in the use of machine perception including machine vision system and electronic nose for fruit and vegetable quality control. In addition, these models were used for different fruit and vegetable storage process modeling, for detecting chilling injury, to detect defects, for controlling various drying process, and for improving climate control. The present study reviews the efficiency and applications of ANN, GA, FL, and ANFIS models to predict and control the quality parameters of various fruits and vegetables during postharvest storage. Postharvest ; Adaptive neuro fuzzy inference system ; Artificial neural network ; Electronic nose ; Cold storage ; Soft computing ; Fuzzy logic ; Computer science ; Fuzzy control system ; Machine learning ; Biotechnology ; Artificial intelligence ; Horticulture ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Smart Agriculture and AI
Authors: Tingting Weng | J. R. Schmidt
Source: The Journal of Physical Chemistry A (article, 2019-03-05)
Field: Chemistry — Inorganic Chemistry

Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF We have developed a transferable ab initio intramolecular force field for zeolitic imidazolate frameworks (ZIFs), “ZIF-FF”, that is capable of quantitatively describing the structural properties and relative stabilities of ZIFs. In contrast to nearly all prior force fields, ZIF-FF properly describes the relative stability of ZIF polymorphs, a crucial element in ZIF nucleation and crystal growth. Beginning with a general Amber force field (GAFF), Zn-related force field parameters were optimized against dispersion-corrected DFT-calculated properties using a genetic algorithm. We validated the resulting force field by examining bond and angle distributions, phonon density of states, mechanical properties, diffusion properties and via modeling a ZIF amorphization process. Furthermore, we find that ZIF-FF is transferable, successfully describing relative stability of various ZIF surface structures, as well as the densities of ZIFs with diverse functionalized linkers. Zeolitic imidazolate framework ; Ab initio ; Imidazolate ; Force field (fiction) ; Field (mathematics) ; Materials science ; Metal-organic framework ; Ab initio quantum chemistry methods ; Density functional theory ; Computational chemistry ; Chemistry ; Computer science ; Molecule ; Physical chemistry ; Inorganic chemistry ; Mathematics ; Adsorption ; Organic chemistry ; Pure mathematics Metal-Organic Frameworks: Synthesis and Applications ; Synthesis and properties of polymers ; Structural Behavior of Reinforced Concrete
Authors: Neeraj Prabhakar | Jessica M. Rosenholm
Source: Current Opinion in Colloid & Interface Science (article, 2019-02-01)
Field: Materials Science — Materials Chemistry

Nanodiamonds for advanced optical bioimaging and beyond Nanodiamond (ND) has emerged as an intriguing material in recent years both industrially and in research. During the last decade, ND has furthered its way into the biomedical field, mainly due to its inherent photoluminescent properties. In parallel, the development of advanced biomedical imaging methods and techniques has faced a steep upswing, making these two a ‘perfect match’. The optical and physical properties of ND can be tuned, rendering them highly interesting as versatile biomedical imaging probes. In this short review, we will cover a few of the most recently emerged applications of NDs in biomedical imaging and contemplate on current challenges and future directions. Nanotechnology ; Nanodiamond ; Optical imaging ; Computer science ; Materials science ; Diamond ; Physics ; Optics Diamond and Carbon-based Materials Research ; Nanowire Synthesis and Applications ; Advanced Fiber Laser Technologies
Authors: Johannes Heidrich | Laura E. Sperl | Frank M. Boeckler
Source: Frontiers in Chemistry (article, 2019-02-18)
Field: Chemistry — Physical and Theoretical Chemistry

Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery—Construction of a Diversity-Optimized Halogen-Enriched Fragment Library Halogen bonds have recently gained attention in life sciences and drug discovery. However, it can be difficult to harness their full potential, when newly introducing them into an established hit or lead structure by molecular design. A possible solution to overcome this problem is the use of halogen-enriched fragment libraries (HEFLibs), which consist of chemical probes that provide the opportunity to identify halogen bonds as one of the main features of the binding mode. Initially, we have suggested the HEFLibs concept when constructing a focused library for finding p53 mutant stabilizers. Herein, we broaden and extent this concept aiming for a general HEFLib comprising a huge diversity of binding motifs and, thus, increasing the applicability to various targets. Using the construction principle of feature trees, we represent each halogenated fragment by treating all simple to complex substituents as modifiers of the central (hetero)arylhalide. This approach allows us to focus on the proximal binding interface around the halogen bond and, thus, its integration into a network of interactions based on the fragment's binding motif. As a first illustrative example, we generated a library of 198 fragments that unifies a two-fold strategy: Besides achieving a diversity-optimized basis of the library, we have extended this "core" by structurally similar "satellite compounds" that exhibit quite different halogen bonding interfaces. Tuning effects, i.e., increasing the magnitude of the σ-hole, can have an essential influence on the strength of the halogen bond. We were able to implement this key feature into the diversity selection, based on the rapid and efficient prediction of the highest positive electrostatic potential on the electron isodensity surface, representing the σ-hole, by V<sub>max</sub>Pred. Halogen ; Fragment (logic) ; Halogen bond ; Combinatorial chemistry ; Drug discovery ; Chemistry ; Motif (music) ; Computational biology ; Stereochemistry ; Computer science ; Nanotechnology ; Materials science ; Biology ; Algorithm ; Organic chemistry ; Physics ; Biochemistry Crystallography and molecular interactions ; Computational Drug Discovery Methods ; Bioactive Compounds and Antitumor Agents
Authors: Juan Ponce | Arturo Aquino | Borja Millán | José Manuel Andújar
Source: IEEE Access (article, 2019-01-01)
Field: Chemistry — Analytical Chemistry

Automatic Counting and Individual Size and Mass Estimation of Olive-Fruits Through Computer Vision Techniques Fruit grading is an essential post-harvest task in the olive industry, where size-and-mass based fruit classification is especially important when processing high-quality table olives. Within this context, this research presents a new methodology aimed at supporting accurate automatic olive-fruit grading by using computer vision techniques and feature modeling. For its development, a total of 3600 olive-fruits from nine varieties were photographed, stochastically distributing the individuals on the scene, using an ad-hoc designed an imaging chamber. Then, an image analysis algorithm, based on mathematical morphology, was designed to individually segment olives and extract descriptive features to estimate their major and minor axes and their mass. Regarding its accuracy for the individual segmentation of olive-fruits, the algorithm was proven through 117 captures containing 11 606 fruits, producing only six fruit-segmentation mistakes. Furthermore, by linearly correlating the data obtained by image analysis and the corresponding reference measurements, models for estimating the three features were computed. Then, the models were tested on 2700 external validation samples, giving relative errors below 0.80% and 1.05% for the estimation of the major and minor axis length for all varieties, respectively. In the case of estimating olive-fruit mass, the models provided relative errors never exceeding 1.16%. The ability of the developed algorithm to individually segment olives stochastically positioned, along with the low error rates of around 1% reported by the estimation models for the three features, makes the methodology a promising alternative to be integrated into a new generation of improved and non-invasive olive classification machines. The new developed system has been registered in the Spanish Patent and Trademark Office with the number P201930297. Segmentation ; Context (archaeology) ; Computer science ; Artificial intelligence ; Image segmentation ; Image processing ; Pattern recognition (psychology) ; Mathematics ; Computer vision ; Image (mathematics) ; Geography Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Date Palm Research Studies
Authors: Mustaque A. Khan | Monoj Kumar Singha | Karuna Kar Nanda | S. B. Krupanidhi
Source: Applied Surface Science (article, 2019-11-05)
Field: Materials Science — Materials Chemistry

Defect and strain modulated highly efficient ZnO UV detector: Temperature and low-pressure dependent studies Materials science ; Wurtzite crystal structure ; Responsivity ; Optoelectronics ; Photocurrent ; Quantum efficiency ; Raman spectroscopy ; Thin film ; Analytical Chemistry (journal) ; Photodetector ; Optics ; Nanotechnology ; Chemistry ZnO doping and properties ; Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors
Authors: Craig M. Hamel | Xiao Kuang | Kaijuan Chen | H. Jerry Qi
Source: Macromolecules (article, 2019-05-06)
Field: Materials Science — Polymers and Plastics

Reaction-Diffusion Model for Thermosetting Polymer Dissolution through Exchange Reactions Assisted by Small-Molecule Solvents Thermosetting polymers involving dynamic bonds or exchange reactions (also known as vitrimers) can be fully dissolved in a solvent utilizing a small-molecule-participated bond-exchange reaction (BER). The dissolution of the polymer network is achieved by selectively cleaving chemical bonds on polymer chains into short segments or clusters through the participation of BER by small molecules. However, the dissolution is a complex process that couples chemical reactions with the diffusion featured by varied diffusivity both in time and dimension. Here, a reaction-diffusion model is developed for the vitrimer dissolution in alcohol via transesterification. We developed a mathematical model involving both mass transport by diffusion and transesterification kinetics to trace the dissolution behavior of vitrimer samples for various temperatures and solvents. By following the concentration of functional groups and using classical gel theory, the evolution of the mass loss can be obtained. The numerical simulations lead to a quantitative description of the diffusion and dissolution processes. Simulation results are consistent with experimental results, showing good prediction for the size and mass evolution using different dissolution times, temperatures, and solvent choice. This work provides a deep insight into the reaction-diffusion process, which can be used to guide the future development and optimize recycling processes using dynamic bonds. Dissolution ; Thermosetting polymer ; Diffusion ; Chemistry ; Molecule ; Polymer ; Solvent ; Thermal diffusivity ; Solubility ; Thermodynamics ; Chemical engineering ; Materials science ; Polymer chemistry ; Organic chemistry Polymer composites and self-healing ; Advanced Polymer Synthesis and Characterization ; Lignin and Wood Chemistry
Authors: Johanna Wordsworth | Tânia M. Benedetti | Ali Alinezhad | Richard D. Tilley | Martin A. Edwards | Wolfgang Schuhmann | J. Justin Gooding
Source: Chemical Science (article, 2019-12-11)
Field: Chemistry — Electrochemistry

The importance of nanoscale confinement to electrocatalytic performance Electrocatalytic nanoparticles that mimic the three-dimensional geometric architecture of enzymes where the reaction occurs down a substrate channel isolated from bulk solution, referred to herein as nanozymes, were used to explore the impact of nano-confinement on electrocatalytic reactions. Surfactant covered Pt-Ni nanozyme nanoparticles, with Ni etched from the nanoparticles, possess a nanoscale channel in which the active sites for electrocatalysis of oxygen reduction are located. Different particle compositions and etching parameters allowed synthesis of nanoparticles with different average substrate channel diameters that have varying amounts of nano-confinement. The results showed that in the kinetically limited regime at low overpotentials, the smaller the substrate channels the higher the specific activity of the electrocatalyst. This is attributed to higher concentrations of protons, relative to bulk solution, required to balance the potential inside the nano-confined channel. However, at higher overpotentials where limitation by mass transport of oxygen becomes important, the nanozymes with larger substrate channels showed higher electrocatalytic activity. A reaction-diffusion model revealed that the higher electrocatalytic activity at low overpotentials with smaller substrate channels can be explained by the higher concentration of protons. The model suggests that the dominant mode of mass transport to achieve these high concentrations is by migration, exemplifying how nano-confinement can be used to enhance reaction rates. Experimental and theoretical data show that under mass transport limiting potentials, the nano-confinement has no effect and the reaction only occurs at the entrance of the substrate channel at the nanoparticle surface. Nanoscopic scale ; Nanotechnology ; Materials science Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced Nanomaterials in Catalysis
Authors: Thomas S.C. Ng | Michelle A. Garlin | Ralph Weissleder | Miles A. Miller
Source: Theranostics (review, 2019-12-06)
Field: Materials Science — Biomaterials

Improving nanotherapy delivery and action through image-guided systems pharmacology Despite recent advances in the translation of therapeutic nanoparticles (TNPs) into the clinic, the field continues to face challenges in predictably and selectively delivering nanomaterials for the treatment of solid cancers. The concept of enhanced permeability and retention (EPR) has been coined as a convenient but simplistic descriptor of high TNP accumulation in some tumors. However, in practice EPR represents a number of physiological variables rather than a single one (including dysfunctional vasculature, compromised lymphatics and recruited host cells, among other aspects of the tumor microenvironment) - each of which can be highly heterogenous within a given tumor, patient and across patients. Therefore, a clear need exists to dissect the specific biophysical factors underlying the EPR effect, to formulate better TNP designs, and to identify patients with high-EPR tumors who are likely to respond to TNP. The overall pharmacology of TNP is governed by an interconnected set of spatially defined and dynamic processes that benefit from a systems-level quantitative approach, and insights into the physiology have profited from the marriage between <i>in vivo</i> imaging and quantitative systems pharmacology (QSP) methodologies. In this article, we review recent developments pertinent to image-guided systems pharmacology of nanomedicines in oncology. We first discuss recent developments of quantitative imaging technologies that enable analysis of nanomaterial pharmacology at multiple spatiotemporal scales, and then examine reports that have adopted these imaging technologies to guide QSP approaches. In particular, we focus on studies that have integrated multi-scale imaging with computational modeling to derive insights about the EPR effect, as well as studies that have used modeling to guide the manipulation of the EPR effect and other aspects of the tumor microenvironment for improving TNP action. We anticipate that the synergistic combination of imaging with systems-level computational methods for effective clinical translation of TNPs will only grow in relevance as technologies increase in resolution, multiplexing capability, and in the ability to examine heterogeneous behaviors at the single-cell level. Systems pharmacology ; Computational biology ; Computer science ; Preclinical research ; Neuroscience ; Medicine ; Nanotechnology ; Medical physics ; Pharmacology ; Biology ; Drug ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Radiation Therapy and Dosimetry
Authors: Jianan Zhu | Wenrui Zhang | Qiuping Qi | Huawei Zhang | Yaqing Zhang | Dekui Sun | Peng Liang
Source: Scientific Reports (article, 2019-08-21)
Field: Materials Science — Materials Chemistry

Catalytic oxidation of toluene, ethyl acetate and chlorobenzene over Ag/MnO2-cordierite molded catalyst Multi-structured Ag/MnO<sub>2</sub>-cordierite molded catalysts were prepared by hydrothermal method and applied to the catalytic oxidation of VOCs. Catalytic activities of Ag/MnO<sub>2</sub>-cordierite were evaluated by 1000 ppm of toluene, ethyl acetate and chlorobenzene degradation respectively at the air atmosphere, and their physicochemical properties were characterized through multiple techniques containing XRD, SEM, TEM, H<sub>2</sub>-TPR and XPS. It is found that nanorod Ag/MnO<sub>2</sub>-cordierite molded catalyst showed prominent catalytic activity for VOCs decomposition and the T<sub>90</sub> for toluene, ethyl acetate and chlorobenzene are 275 °C, 217 °C and 385 °C respectively under the space velocity of 10,000 h<sup>-1</sup>. High valence manganese oxide, more active lattice oxygen proportion and superior low-temperature reducibility were the great contributors to the high activity of the catalyst with nanorod morphology. Studies of space velocity and catalytic stability over nanorod Ag/MnO<sub>2</sub>-cordierite molded catalyst have confirmed the good catalytic performance, excellent mechanical strength and satisfied anti-toxicity to Cl at higher space velocity, which indicates that this molded catalyst have promise for industrial application. Cordierite ; Chlorobenzene ; Catalysis ; Space velocity ; Toluene ; Nanorod ; Chemical engineering ; Ethyl acetate ; Catalytic oxidation ; Materials science ; Chemistry ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Nanotechnology ; Selectivity Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Catalysis and Oxidation Reactions
Authors: Samuel N. Sanders | Elango Kumarasamy | Kealan J. Fallon | Matthew Y. Sfeir | Luis M. Campos
Source: Chemical Science (article, 2019-12-09)
Field: Materials Science — Materials Chemistry

Singlet fission in a hexacene dimer: energetics dictate dynamics Singlet fission (SF) is an exciton multiplication process with the potential to raise the efficiency limit of single junction solar cells from 33% to up to 45%. Most chromophores generally undergo SF as solid-state crystals. However, when such molecules are covalently coupled, the dimers can be used as model systems to study fundamental photophysical dynamics where a singlet exciton splits into two triplet excitons within individual molecules. Here we report the synthesis and photophysical characterization of singlet fission of a hexacene dimer. Comparing the hexacene dimer to analogous tetracene and pentacene dimers reveals that excess exoergicity slows down singlet fission, similar to what is observed in molecular crystals. Conversely, the lower triplet energy of hexacene results in an increase in the rate of triplet pair recombination, following the energy gap law for radiationless transitions. These results point to design rules for singlet fission chromophores: the energy gap between singlet and triplet pair should be minimal, and the gap between triplet pair and ground state should be large. Singlet fission ; Dimer ; Fission ; Singlet state ; Energetics ; Exciton ; Photochemistry ; Dynamics (music) ; Characterization (materials science) ; Chemistry ; Chemical physics ; Materials science ; Nanotechnology ; Physics ; Atomic physics ; Excited state ; Nuclear physics ; Condensed matter physics ; Organic chemistry Luminescence and Fluorescent Materials ; Spectroscopy and Quantum Chemical Studies ; Photoreceptor and optogenetics research
Authors: Patricia López‐Caballero | Andreas Hauser | María Pilar de Lara‐Castells
Source: The Journal of Physical Chemistry C (article, 2019-08-29)
Field: Materials Science — Materials Chemistry

Exploring the Catalytic Properties of Unsupported and TiO<sub>2</sub>-Supported Cu<sub>5</sub> Clusters: CO<sub>2</sub> Decomposition to CO and CO<sub>2</sub> Photoactivation In this work, we explore the decomposition of CO<sub>2</sub> on unsupported and TiO<sub>2</sub>-supported Cu<sub>5</sub> clusters via computational modeling, using both finite cluster and periodic slab structures of the rutile TiO<sub>2</sub>(110) surface. While the energy needed for C=O bond breaking is already significantly reduced upon adsorption onto the unsupported metal catalyst (it drops from 7.8 to 1.3 eV), gas desorption before bond activation is still the inevitable outcome due to the remaining barrier height even at 0 K. However, when the Cu<sub>5</sub> cluster itself is supported on TiO<sub>2</sub>, reactant and product adsorption is strongly enhanced, the barrier for bond breaking is further reduced, and a spontaneous decomposition of the molecule is predicted. This finding is linked to our previous work on charge-transfer processes in the Cu<sub>5</sub>-TiO<sub>2</sub> system triggered by solar photons, since a combination of both phenomena at suitable temperatures would allow for a photoinduced activation of CO<sub>2</sub> by sunlight. Decomposition ; Cluster (spacecraft) ; Adsorption ; Catalysis ; Desorption ; Photocatalysis ; Chemical physics ; Chemistry ; Materials science ; Molecule ; Photochemistry ; Physical chemistry Nanocluster Synthesis and Applications ; Catalytic Processes in Materials Science ; Copper-based nanomaterials and applications
Authors: Said Sair | Said Mansouri | Omar Tanane | Y. Abboud | A. El Bouari
Source: SN Applied Sciences (article, 2019-06-05)
Field: Materials Science — Polymers and Plastics

Alfa fiber-polyurethane composite as a thermal and acoustic insulation material for building applications Composite material ; Materials science ; Composite number ; Polyurethane ; Reinforcement ; Ultimate tensile strength ; Fiber ; Thermal conductivity ; Modulus ; Thermal insulation ; Layer (electronics) Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging