jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marina Ramos | Elena Fortunati | Ana Beltrán Sanahuja | Mercedes A. Peltzer | Francesco Cristofaro | Livia Visai | Artur J. M. Valente | Alfonso Jiménez | J. M. Kenny | Marı́a Carmen Garrigós
Source: Polymers (article, 2020-08-20)
Field: Materials Science — Biomaterials

Controlled Release, Disintegration, Antioxidant, and Antimicrobial Properties of Poly (Lactic Acid)/Thymol/Nanoclay Composites Nano-biocomposite films based on poly (lactic acid) (PLA) were prepared by adding thymol (8 wt.%) and a commercial montmorillonite (D43B) at different concentrations (2.5 and 5 wt.%). The antioxidant, antimicrobial, and disintegration properties of all films were determined. A kinetic study was carried out to evaluate the thymol release from the polymer matrix into ethanol 10% (<i>v</i>/<i>v</i>) as food simulant. The nanostructured networks formed in binary and ternary systems were of interest in controlling the release of thymol into the food simulant. The results indicated that the diffusion of thymol through the PLA matrix was influenced by the presence of the nanoclay. Disintegration tests demonstrated that the incorporation of both additives promoted the breakdown of the polymer matrix due to the presence of the reactive hydroxyl group in the thymol structure and ammonium groups in D43B. Active films containing thymol and D43B efficiently enhanced the antioxidant activity (inhibition values higher than 77%) of the nano-biocomposites. Finally, the addition of 8 wt.% thymol and 2.5 wt.% D43B significantly increased the antibacterial activity against <i>Escherichia coli</i> and <i>Staphylococcus aureus 8325-4,</i> resulting in a clear advantage to improve the shelf-life of perishable packaged food. Thymol ; Lactic acid ; Antimicrobial ; Composite material ; Materials science ; Antioxidant ; Chemistry ; Food science ; Organic chemistry ; Bacteria biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Polysaccharides Composition and Applications
Authors: Daiana K. Deda | Bernardo A. Iglesias | Eduardo Alves | Koiti Araki | Célia R. S. Garcia
Source: Molecules (review, 2020-04-29)
Field: Materials Science — Materials Chemistry

Porphyrin Derivative Nanoformulations for Therapy and Antiparasitic Agents Porphyrins and analogous macrocycles exhibit interesting photochemical, catalytic, and luminescence properties demonstrating high potential in the treatment of several diseases. Among them can be highlighted the possibility of application in photodynamic therapy and antimicrobial/antiparasitic PDT, for example, of malaria parasite. However, the low efficiency generally associated with their low solubility in water and bioavailability have precluded biomedical applications. Nanotechnology can provide efficient strategies to enhance bioavailability and incorporate targeted delivery properties to conventional pharmaceuticals, enhancing the effectiveness and reducing the toxicity, thus improving the adhesion to the treatment. In this way, those limitations can be overcome by using two main strategies: (1) Incorporation of hydrophilic substituents into the macrocycle ring while controlling the interaction with biological systems and (2) by including them in nanocarriers and delivery nanosystems. This review will focus on antiparasitic drugs based on porphyrin derivatives developed according to these two strategies, considering their vast and increasing applications befitting the multiple roles of these compounds in nature. Photodynamic therapy ; Antiparasitic agent ; Nanocarriers ; Antiparasitic ; Porphyrin ; Bioavailability ; Combinatorial chemistry ; Nanotechnology ; Chemistry ; Antimicrobial ; Drug delivery ; Pharmacology ; Materials science ; Medicine ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Photodynamic Therapy Research Studies ; Nanoplatforms for cancer theranostics
Authors: Tu Sun | Lei Wei | Yanhang Ma | Yue‐Biao Zhang
Source: Chinese Journal of Chemistry (article, 2020-04-28)
Field: Materials Science — Materials Chemistry

Unravelling Crystal Structures of Covalent Organic Frameworks by Electron Diffraction Tomography Featuring the art of covalent chemistry on 2D and 3D with molecular precision, covalent organic frameworks (COFs) have attracted immense interests from inorganic, organic, polymer, materials and energy chemistry. However, due to the synthetic challenge of “crystallization problem”, structural determination of COFs has been the bottle‐neck in speeding up their discovery and design, as well as building up their structure‐ property relation. Electron diffraction tomography (EDT) has been developed to determine crystal structures of COFs with only sub‐micrometer sized single crystals, which enabled the ab initio determination of crystal structure, molecular connectivity, pore metrics, and host‐guest interaction at the atomic level. In this review, we summarized the recent developments of EDT for addressing challenges in structure determinations of such e‐beam sensitive, organic porous crystals, covering comprehensively automatic data collection, low dose, cryogenic protocols, structural solution method, powder X‐ray diffraction refinement, and high‐resolution transmission electron microscopy (HRTEM) imaging techniques. We do believe the EDT will propel this field into the new era of COF chemistry with atomic precision, and we envision the wide application of artificial intelligence will promote the structural determination and particle analysis of COFs and related materials. Chemistry ; High-resolution transmission electron microscopy ; Electron diffraction ; Nanotechnology ; Covalent bond ; Powder diffraction ; Ab initio ; Transmission electron microscopy ; Diffraction ; Crystallography ; Materials science ; Organic chemistry ; Physics ; Optics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Ikmeet Kaur Grewal | Sukhbir Singh | Sandeep Arora | Neelam Sharma | R Siegel | K Miller | A Jemal | C Chua | Jeremy Ho | S Demaria | M Ferrari | A Grattoni | R Trimboli | P Rossi | N Battisti | A Cozzi | V Magni | M Zanardo | F Sardanelli | V Chaturvedi | A Singh | V Singh | M Singh | S Nagini | X Hou | C Shou | M He | J Xu | Y Cheng | Z Yuan | M Lan | Y Zhao | Y Yang | X Chen | F Gao | L Yin | J Duan | X Bian | S Yu | B Uzelac | A Krivokuca | M Brankovic-Magic | Z Magic | S Susnjar | Z Milovanovic | G Supic | C Li | J Li | Y Xu | Y Zhan | Y Li | T Song | J Zheng | H Yang | T Moo | R Sanford | C Dang | M Morrow | A Waks | E Winer | G Sharma | R Dave | J Sanadya | P Sharma | K Sharma | P Schmid | J Cortes | L Pusztai | H Mcarthur | S Kmmel | J Bergh | C Denkert | Y Park | R Hui | N Harbeck | M Takahashi | T Foukakis | P Fasching | F Cardoso | M Untch | L Jia | V Karantza | J Zhao | G Aktan | R Dent | J O'shaughnessy | K Lee | Y Kuo | Y Ho | Y Huang | J Qin | L Yan | J Zhang | W Zhang | A Nagayama | N Vidula | L Ellisen | A Bardia | S Lev | V Jain
Source: Biointerface Research in Applied Chemistry (review, 2020-12-09)
Field: Materials Science — Biomaterials

Polymeric Nanoparticles for Breast Cancer Therapy: A Comprehensive Review Breast cancer is a leading death cause in women globally. Since therapeutic products do not yet approach the tumor tissue at adequate levels; therefore, nanoparticle-based chemotherapy has been explored nowadays. Implementing nanotechnology to the treatment of breast cancer renders chemotherapy very successful and efficacious but far less toxic. In this review article, literature about polymeric nanoparticles applications in breast cancer was retrieved from PubMed, ScienceDirect, and Google Scholar databases. This review paper briefly addresses molecular targets in breast cancer's pathophysiology, drawbacks of current therapies for breast cancer, and polymeric nanoparticles as an evolving breast cancer chemotherapy that includes benefits, critical characteristics, and passive and active tumor targeting via polymeric nanoparticles. An outline of progression in polymeric nanoparticles for breast cancer treatment reports in current publications; patents available and clinical trials conducted for breast cancer in the last few years have been reviewed briefly. Breast cancer ; Medicine ; Cancer ; Chemotherapy ; Clinical trial ; Internal medicine ; Oncology Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; Nanoplatforms for cancer theranostics
Authors: Dalila Miele | Laura Catenacci | Silvia Rossi | Giuseppina Sandri | Milena Sorrenti | Alberta Terzi | Cinzia Giannini | Federica Riva | Franca Ferrari | Carla Caramella | Maria Cristina Bonferoni
Source: Materials (article, 2020-10-22)
Field: Materials Science — Biomaterials

Collagen/PCL Nanofibers Electrospun in Green Solvent by DOE Assisted Process. An Insight into Collagen Contribution Collagen, thanks to its biocompatibility, biodegradability and weak antigenicity, is widely used in dressings and scaffolds, also as electrospun fibers. Its mechanical stability can be improved by adding polycaprolactone (PCL), a synthetic and biodegradable aliphatic polyester. While previously collagen/PCL combinations were electrospun in solvents such as hexafluoroisopropanol (HFIP) or trifluoroethanol (TFE), more recently literature describes collagen/PCL nanofibers obtained in acidic aqueous solutions. A good morphology of the fibers represents in this case still a challenge, especially for high collagen/PCL ratios. In this work, thanks to preliminary rheological and physicochemical characterization of the solutions and to a Design of Experiments (DOE) approach on process parameters, regular and dimensionally uniform fibers were obtained with collagen/PCL ratios up to 1:2 and 1:1 w/w. Collagen ratio appeared relevant for mechanical strength of dry and hydrated fibers. WAXS and FTIR analysis showed that collagen denaturation is related both to the medium and to the electrospinning process. After one week in aqueous environment, collagen release was complete and a concentration dependent stimulatory effect on fibroblast growth was observed, suggesting the fiber suitability for wound healing. The positive effect of collagen on mechanical properties and on fibroblast biocompatibility was confirmed by a direct comparison of nanofiber performance after collagen substitution with gelatin. Electrospinning ; Biocompatibility ; Nanofiber ; Polycaprolactone ; Materials science ; Gelatin ; Chemical engineering ; Aqueous solution ; Polyester ; Biomaterial ; Polymer chemistry ; Polymer ; Composite material ; Chemistry ; Nanotechnology ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Collagen: Extraction and Characterization ; Silk-based biomaterials and applications
Authors: Elizabeth Herman | James A. Stewart | Rémi Dingreville
Source: Applied Mathematical Modelling (article, 2020-07-09)
Field: Materials Science — Materials Chemistry

A data-driven surrogate model to rapidly predict microstructure morphology during physical vapor deposition Here, we present a surrogate model that rapidly predicts the microstructures of a binary-alloy thin film during physical vapor deposition. This surrogate model is constructed and trained from a data set produced by phase-field simulations of physical vapor deposition. It relies on a statistical representation of the microstructure, principal component analysis, polynomial chaos expansion, and a microstructure-reconstruction algorithm to estimate the microstructure as a function of the deposition parameters and properties of the materials being deposited. This protocol, exercised on a simplified physical vapor deposition model, demonstrates the efficacy of the surrogate model to rapidly predict a broad class of microstructures as a function of deposition conditions with good accuracy relative to high-fidelity models. The considerable computational gain from the surrogate model compared to the detailed phase-field approach highlights the importance of pursuing such approaches, especially when used for producing parameter-microstructure maps for rapid and accurate predictions of the microstructure. As such, this surrogate model can be used to guide the choice of deposition conditions and materials being deposited to fabricate functional thin films with targeted microstructures. Microstructure ; Materials science ; Physical vapor deposition ; Deposition (geology) ; Surrogate model ; Thin film ; Computer science ; Nanotechnology ; Composite material ; Machine learning ; Geology Machine Learning in Materials Science ; Solidification and crystal growth phenomena ; Block Copolymer Self-Assembly
Authors: Jie Chen | Yubing Wang | Changshen Ye | Wei Lyu | Jinwei Zhu | Wei Yan | Ting Qiu
Source: ACS Applied Materials & Interfaces (article, 2020-06-01)
Field: Materials Science — Materials Chemistry

Self-Reducible Conjugated Microporous Polyaniline for Long-Term Selective Cr(VI) Detoxication Driven by Tunable Pore Dimension A simple methodology to controllably tune the pore size and Cr(VI) adsorption capacity was reported herein to synthesize a new series of conjugated microporous polyaniline (CMPA) networks. The well-ordered micropore was acquired through our very recent Bristol-Xi'an Jiaotong method, and the pore size was fine-tuned to increase with the increasing length of linkers, mimicking covalent organic frameworks and metal organic frameworks very much. A selective ultrahigh adsorption capacity of 520.8 mg/g was achieved by CMPA-1 in a very fast manner, with a systematically gradual decrease to 173.9 mg/g of CMPA-3 by enlarging the pore size of the networks, featuring tunable adsorption capacity through molecular-size-recognition mechanism. Additionally, our robust CMPA networks, which were constructed by Buchwald-Hartwig chemistry, showed the complete function of polyaniline and were capable of providing, besides large storage capacity for Cr(III), at least 10 reductant/desorption-free cycles for effective Cr(VI) reduction and detoxication through their novel self-reducible redox states. Outcomes showed that our CMPAs could be applied as new self-healing scavengers in the next generation for Cr(VI) storage and detoxication. Polyaniline ; Microporous material ; Detoxication ; Conjugated microporous polymer ; Materials science ; Adsorption ; Desorption ; Chemical engineering ; Redox ; Covalent bond ; Metal-organic framework ; Nanotechnology ; Conjugated system ; Polymer ; Organic chemistry ; Chemistry ; Composite material ; Polymerization Covalent Organic Framework Applications ; Conducting polymers and applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Zhaotong Yan | Youjin Gong | Chu‐Ting Yang | Xiaonan Wu | Boyu Liu | Qiang Liu | Shunshun Xiong | Shuming Peng
Source: Crystal Growth & Design (article, 2020-11-17)
Field: Chemistry — Inorganic Chemistry

Pore Size Reduction by Methyl Function in Aluminum-Based Metal–Organic Frameworks for Xenon/Krypton Separation The design and construction of radioactive stable metal–organic frameworks (MOFs) are highly desirable for noble gases (Xe and Kr) separation from off-gas steams during used nuclear fuel reprocessing under radiation environments. Al-based MOFs are promising for realistic applications of Xe/Kr separation due to their high hydrothermal and chemical stability and comparatively easy and massive preparation by nonpoisonous, abundant, and cheap metal. Herein, we report on two isoreticular microporous Al-MOFs Al-Fum (Al-fumarate, Basolite A520) and Al-Fum-Me (Al-methyl-fumarate) with high radioactive stability for Xe/Kr separation. Appending methyl groups on the framework provides an effective approach to reduce and fine-tune the pore size of Al-Fum-Me to match well with the Xe atom and remarkably improve the framework-Xe affinity. Al-Fum-Me exhibits significantly enhanced Xe/Kr separation performance compared to Al-Fum, demonstrated by adsorption isotherms and breakthrough experiments. Gamma-ray irradiation experiments also identified the high radioactive stability of Al-Fum-Me, suggesting its great potential for practical application on Xe/Kr separation. Xenon ; Krypton ; Microporous material ; Adsorption ; Chemistry ; Metal-organic framework ; Irradiation ; Aluminium ; Metal ; Noble gas ; Materials science ; Chemical engineering ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Radioactive element chemistry and processing
Authors: Christina M. Geiselhart | Hatice Mutlu | Christopher Barner‐Kowollik
Source: Angewandte Chemie International Edition (review, 2020-11-21)
Field: Materials Science — Materials Chemistry

Prevent or Cure—The Unprecedented Need for Self‐Reporting Materials Self-reporting smart materials are highly relevant in modern soft matter materials science, as they allow for the autonomous detection of changes in synthetic polymers, materials, and composites. Despite critical advantages of such materials, for example, prolonged lifetime or prevention of disastrous material failures, they have gained much less attention than self-healing materials. However, as diagnosis is critical for any therapy, it is of the utmost importance to report the existence of system changes and their exact location to prevent them from spreading. Thus, we herein critically review the chemistry of self-reporting soft matter materials systems and highlight how current challenges and limitations may be overcome by successfully transferring self-reporting research concepts from the laboratory to the real world. Especially in the space of diagnostic self-reporting systems, the recent SARS-CoV-2 (COVID-19) pandemic indicates an urgent need for such concepts that may be able to detect the presence of viruses or bacteria on and within materials in a self-reporting fashion. Coronavirus disease 2019 (COVID-19) ; Nanotechnology ; Risk analysis (engineering) ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Computer science ; Pandemic ; 2019-20 coronavirus outbreak ; Data science ; Medicine ; Materials science ; Pathology Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Advanced Chemical Sensor Technologies
Authors: Su Chen | Prabhat Ranjan | Leonid G. Voskressensky | Erik V. Van der Eycken | Upendra K. Sharma
Source: Molecules (review, 2020-10-27)
Field: Chemistry — Organic Chemistry

Recent Developments in Transition-Metal Catalyzed Direct C–H Alkenylation, Alkylation, and Alkynylation of Azoles The transition metal-catalyzed C-H bond functionalization of azoles has emerged as one of the most important strategies to decorate these biologically important scaffolds. Despite significant progress in the C-H functionalization of various heteroarenes, the regioselective alkylation and alkenylation of azoles are still arduous transformations in many cases. This review covers recent advances in the direct C-H alkenylation, alkylation and alkynylation of azoles utilizing transition metal-catalysis. Moreover, the limitations of different strategies, chemoselectivity and regioselectivity issues will be discussed in this review. Alkynylation ; Alkylation ; Transition metal ; Catalysis ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Medicinal chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Catalytic Alkyne Reactions
Authors: Yohei Haketa | Kazuki Urakawa | Hiromitsu Maeda
Source: Molecular Systems Design & Engineering (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

First decade of π-electronic ion-pairing assemblies The prologue and progress of π-electronic ion-pairing assemblies, including synthesis of π-electronic ions, preparation of ion pairs, fabrication of assemblies as crystals, gels and liquid crystals and their characteristic properties, are summarized. Pairing ; Ion ; Fabrication ; Materials science ; Chemical physics ; Nanotechnology ; Chemistry ; Physics ; Condensed matter physics ; Superconductivity ; Organic chemistry Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Yemliha Altıntas | Baiquan Liu | Pedro Ludwig Hernández‐Martínez | Negar Gheshlaghi | Farzan Shabani | Manoj Sharma | Lin Wang | Handong Sun | Evren Mutlugün | Hilmi Volkan Demir
Source: Chemistry of Materials (article, 2020-08-25)
Field: Materials Science — Materials Chemistry

Spectrally Wide-Range-Tunable, Efficient, and Bright Colloidal Light-Emitting Diodes of Quasi-2D Nanoplatelets Enabled by Engineered Alloyed Heterostructures Recently, there has been tremendous interest in the synthesis and optoelectronic applications of quasi-two-dimensional colloidal nanoplatelets (NPLs). Thanks to the ultranarrow emission linewidth, high-extinction coefficient, and high photostability, NPLs offer an exciting opportunity for high-performance optoelectronics. However, until now, the applications of these NPLs are limited to available discrete emission ranges, limiting the full potential of these exotic materials as efficient light emitters. Here, we introduce a detailed systematic study on the synthesis of NPLs based on the alloying mechanisms in core/shell, core/alloyed shell, alloyed core/shell, and alloyed core/alloyed shell heterostructures. Through the engineering of the band gap supported by the theoretical calculations, we carefully designed and successfully synthesized the NPL emitters with continuously tunable emission. Unlike conventional NPLs showing discrete emission, here, we present highly efficient core/shell NPLs with fine spectral tunability from green to deep-red spectra. As an important demonstration of these efficient emitters, the first-time implementation of yellow NPL light-emitting diodes (LEDs) has been reported with record device performance, including the current efficiency surpassing 18.2 cd A–1, power efficiency reaching 14.8 lm W–1, and record luminance exceeding 46 900 cd m–2. This fine and wide-range color tunability in the visible range from stable and efficient core/shell NPLs is expected to be extremely important for the optoelectronic applications of the family of colloidal NPL emitters. Materials science ; Optoelectronics ; Light-emitting diode ; Heterojunction ; Diode ; Core (optical fiber) ; Nanotechnology Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films