jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lorenzo Monacelli | Raffaello Bianco | Marco Cherubini | Matteo Calandra | Ion Errea | Francesco Mauri
Source: Journal of Physics Condensed Matter (article, 2021-05-28)
Field: Materials Science — Materials Chemistry

The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong anharmonicy invalidates any perturbative approach. To tackle this problem, we present the implementation on a modular Python code of the stochastic self-consistent harmonic approximation (SSCHA) method. This technique rigorously describes the full thermodynamics of crystals accounting for nuclear quantum and thermal anharmonic fluctuations. The approach requires the evaluation of the Born-Oppenheimer energy, as well as its derivatives with respect to ionic positions (forces) and cell parameters (stress tensor) in supercells, which can be provided, for instance, by first principles density-functional-theory codes. The method performs crystal geometry relaxation on the quantum free energy landscape, optimizing the free energy with respect to all degrees of freedom of the crystal structure. It can be used to determine the phase diagram of any crystal at finite temperature. It enables the calculation of phase boundaries for both first-order and second-order phase transitions from the Hessian of the free energy. Finally, the code can also compute the anharmonic phonon spectra, including the phonon linewidths, as well as phonon spectral functions. We review the theoretical framework of the SSCHA and its dynamical extension, making particular emphasis on the physical inter pretation of the variables present in the theory that can enlighten the comparison with any other anharmonic theory. A modular and flexible Python environment is used for the implementation, which allows for a clean interaction with other packages. We briefly present a toy-model calculation to illustrate the potential of the code. Several applications of the method in superconducting hydrides, charge-density-wave materials, and thermoelectric compounds are also reviewed. Anharmonicity ; Phonon ; Quantum ; Hamiltonian (control theory) ; Ionic bonding ; Crystal (programming language) ; Phase diagram ; Harmonic oscillator Machine Learning in Materials Science ; Hydrogen Storage and Materials ; High-pressure geophysics and materials
Authors: Julia Westermayr | Michael Gastegger | Kristof T. Schütt | Reinhard J. Maurer
Source: The Journal of Chemical Physics (article, 2021-06-21)
Field: Materials Science — Materials Chemistry

Perspective on integrating machine learning into computational chemistry and materials science Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic potentials. Not a day goes by without another proof of principle being published on how ML methods can represent and predict quantum mechanical properties-be they observable, such as molecular polarizabilities, or not, such as atomic charges. As ML is becoming pervasive in electronic structure theory and molecular simulation, we provide an overview of how atomistic computational modeling is being transformed by the incorporation of ML approaches. From the perspective of the practitioner in the field, we assess how common workflows to predict structure, dynamics, and spectroscopy are affected by ML. Finally, we discuss how a tighter and lasting integration of ML methods with computational chemistry and materials science can be achieved and what it will mean for research practice, software development, and postgraduate training. Workflow ; Perspective (graphical) ; Software ; Electronic structure ; Quantum chemistry ; Computational model ; Molecular dynamics Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; Advanced Chemical Physics Studies
Authors: Suhair S. Al‐Nimry | Alaa Abu Dayah | Inas Hasan | Rawand M. Daghmash
Source: Marine Drugs (review, 2021-03-08)
Field: Materials Science — Biomaterials

Cosmetic, Biomedical and Pharmaceutical Applications of Fish Gelatin/Hydrolysates There are several reviews that separately cover different aspects of fish gelatin including its preparation, characteristics, modifications, and applications. Its packaging application in food industry is extensively covered but other applications are not covered or covered alongside with those of collagen. This review is comprehensive, specific to fish gelatin/hydrolysate and cites recent research. It covers cosmetic applications, intrinsic activities, and biomedical applications in wound dressing and wound healing, gene therapy, tissue engineering, implants, and bone substitutes. It also covers its pharmaceutical applications including manufacturing of capsules, coating of microparticles/oils, coating of tablets, stabilization of emulsions and drug delivery (microspheres, nanospheres, scaffolds, microneedles, and hydrogels). The main outcomes are that fish gelatin is immunologically safe, protects from the possibility of transmission of bovine spongiform encephalopathy and foot and mouth diseases, has an economic and environmental benefits, and may be suitable for those that practice religious-based food restrictions, i.e., people of Muslim, Jewish and Hindu faiths. It has unique rheological properties, making it more suitable for certain applications than mammalian gelatins. It can be easily modified to enhance its mechanical properties. However, extensive research is still needed to characterize gelatin hydrolysates, elucidate the Structure Activity Relationship (SAR), and formulate them into dosage forms. Additionally, expansion into cosmetic applications and drug delivery is needed. Gelatin ; Drug delivery ; Self-healing hydrogels ; Coating ; Fish <Actinopterygii> ; Nanotechnology ; Biomedical engineering ; Chemistry ; Materials science ; Biotechnology ; Medicine ; Fishery ; Biology ; Polymer chemistry Collagen: Extraction and Characterization ; Protein Hydrolysis and Bioactive Peptides ; biodegradable polymer synthesis and properties
Authors: Yuning Shen | Julia E. Borowski | Melissa A. Hardy | Richmond Sarpong | Abigail G. Doyle | Tim Cernak
Source: Nature Reviews Methods Primers (article, 2021-03-18)
Field: Materials Science — Materials Chemistry

Automation and computer-assisted planning for chemical synthesis Retrosynthetic analysis ; Toolbox ; Automation ; Computer science ; Data science ; Artificial intelligence ; Field (mathematics) ; Interface (matter) ; Robot ; Software engineering ; Engineering ; Programming language ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Yajie Li | Wei‐Rong Cui | Qiao‐Qiao Jiang | Qiong Wu | Ru‐Ping Liang | Qiu‐Xia Luo | Jian‐Ding Qiu
Source: Nature Communications (article, 2021-08-05)
Field: Materials Science — Materials Chemistry

A general design approach toward covalent organic frameworks for highly efficient electrochemiluminescence Electrochemiluminescence (ECL) plays a key role in analysis and sensing because of its high sensitivity and low background. Its wide applications are however limited by a lack of highly tunable ECL luminophores. Here we develop a scalable method to design ECL emitters of covalent organic frameworks (COFs) in aqueous medium by simultaneously restricting the donor and acceptor to the COFs' tight electron configurations and constructing high-speed charge transport networks through olefin linkages. This design allows efficient intramolecular charge transfer for strong ECL, and no exogenous poisonous co-reactants are needed. Olefin-linked donor-acceptor conjugated COFs, systematically synthesized by combining non-ECL active monomers with C<sub>2v</sub> or C<sub>3v</sub> symmetry, exhibit strong ECL signals, which can be boosted by increasing the chain length and conjugation of monomers. The present concept demonstrates that the highly efficient COF-based ECL luminophores can be precisely designed, providing a promising direction toward COF-based ECL phosphors. Electrochemiluminescence ; Intramolecular force ; Covalent bond ; Acceptor ; Olefin fiber ; Combinatorial chemistry ; Materials science ; Monomer ; Covalent organic framework ; Nanotechnology ; Computer science ; Chemistry ; Polymer ; Electrode ; Physics ; Organic chemistry Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques
Authors: Joëlle A.J. Housmans | Guiqin Wu | Joost Schymkowitz | Frédéric Rousseau
Source: FEBS Journal (review, 2021-12-04)
Field: Materials Science — Materials Chemistry

A guide to studying protein aggregation Disrupted protein folding or decreased protein stability can lead to the accumulation of (partially) un- or misfolded proteins, which ultimately cause the formation of protein aggregates. Much of the interest in protein aggregation is associated with its involvement in a wide range of human diseases and the challenges it poses for large-scale biopharmaceutical manufacturing and formulation of therapeutic proteins and peptides. On the other hand, protein aggregates can also be functional, as observed in nature, which triggered its use in the development of biomaterials or therapeutics as well as for the improvement of food characteristics. Thus, unmasking the various steps involved in protein aggregation is critical to obtain a better understanding of the underlying mechanism of amyloid formation. This knowledge will allow a more tailored development of diagnostic methods and treatments for amyloid-associated diseases, as well as applications in the fields of new (bio)materials, food technology and therapeutics. However, the complex and dynamic nature of the aggregation process makes the study of protein aggregation challenging. To provide guidance on how to analyse protein aggregation, in this review we summarize the most commonly investigated aspects of protein aggregation with some popular corresponding methods. Protein aggregation ; Computational biology ; Chemistry ; Computer science ; Biology ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Endoplasmic Reticulum Stress and Disease
Authors: Xing Li | Yang Bai | Xian Shi | Na Su | Gongzhe Nie | Rumeng Zhang | Hongbo Nie | Liqun Ye
Source: Materials Advances (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Applications of MXene (Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>) in photocatalysis: a review MXenes are two-dimensional nanomaterials, which can be constructed from different elements. MXenes ; Photocatalysis ; Nanomaterials ; Materials science ; Nanotechnology ; Chemistry ; Catalysis MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Sebastiano Bellani | Antonino Bartolotta | Antonio Agresti | Giuseppe Calogero | Giulia Grancini | Aldo Di Carlo | Emmanuel Kymakis | Francesco Bonaccorso
Source: Chemical Society Reviews (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Solution-processed two-dimensional materials for next-generation photovoltaics In the ever-increasing energy demand scenario, the development of novel photovoltaic (PV) technologies is considered to be one of the key solutions to fulfil the energy request. In this context, graphene and related two-dimensional (2D) materials (GRMs), including nonlayered 2D materials and 2D perovskites, as well as their hybrid systems, are emerging as promising candidates to drive innovation in PV technologies. The mechanical, thermal, and optoelectronic properties of GRMs can be exploited in different active components of solar cells to design next-generation devices. These components include front (transparent) and back conductive electrodes, charge transporting layers, and interconnecting/recombination layers, as well as photoactive layers. The production and processing of GRMs in the liquid phase, coupled with the ability to "on-demand" tune their optoelectronic properties exploiting wet-chemical functionalization, enable their effective integration in advanced PV devices through scalable, reliable, and inexpensive printing/coating processes. Herein, we review the progresses in the use of solution-processed 2D materials in organic solar cells, dye-sensitized solar cells, perovskite solar cells, quantum dot solar cells, and organic-inorganic hybrid solar cells, as well as in tandem systems. We first provide a brief introduction on the properties of 2D materials and their production methods by solution-processing routes. Then, we discuss the functionality of 2D materials for electrodes, photoactive layer components/additives, charge transporting layers, and interconnecting layers through figures of merit, which allow the performance of solar cells to be determined and compared with the state-of-the-art values. We finally outline the roadmap for the further exploitation of solution-processed 2D materials to boost the performance of PV devices. Photovoltaics ; Graphene ; Materials science ; Nanotechnology ; Engineering physics ; Photovoltaic system ; Physics ; Engineering ; Electrical engineering 2D Materials and Applications ; Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications
Authors: Jagodish C. Sarker | Graeme Hogarth
Source: Chemical Reviews (review, 2021-04-13)
Field: Materials Science — Materials Chemistry

Dithiocarbamate Complexes as Single Source Precursors to Nanoscale Binary, Ternary and Quaternary Metal Sulfides Nanodimensional metal sulfides are a developing class of low-cost materials with potential applications in areas as wide-ranging as energy storage, electrocatalysis, and imaging. An attractive synthetic strategy, which allows careful control over stoichiometry, is the single source precursor (SSP) approach in which well-defined molecular species containing preformed metal-sulfur bonds are heated to decomposition, either in the vapor or solution phase, resulting in facile loss of organics and formation of nanodimensional metal sulfides. By careful control of the precursor, the decomposition environment and addition of surfactants, this approach affords a range of nanocrystalline materials from a library of precursors. Dithiocarbamates (DTCs) are monoanionic chelating ligands that have been known for over a century and find applications in agriculture, medicine, and materials science. They are easily prepared from nontoxic secondary and primary amines and form stable complexes with all elements. Since pioneering work in the late 1980s, the use of DTC complexes as SSPs to a wide range of binary, ternary, and multinary sulfides has been extensively documented. This review maps these developments, from the formation of thin films, often comprised of embedded nanocrystals, to quantum dots coated with organic ligands or shelled by other metal sulfides that show high photoluminescence quantum yields, and a range of other nanomaterials in which both the phase and morphology of the nanocrystals can be engineered, allowing fine-tuning of technologically important physical properties, thus opening up a myriad of potential applications. Ternary operation ; Nanomaterials ; Chemistry ; Nanotechnology ; Nanocrystal ; Dithiocarbamate ; Nanocrystalline material ; Quantum dot ; Metal ; Nanoparticle ; Electrocatalyst ; Combinatorial chemistry ; Chemical engineering ; Materials science ; Electrochemistry ; Organic chemistry ; Physical chemistry Nanocluster Synthesis and Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Omar Khatib | Simiao Ren | Jordan M. Malof | Willie J. Padilla
Source: Advanced Functional Materials (article, 2021-05-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Deep Learning the Electromagnetic Properties of Metamaterials—A Comprehensive Review Abstract Deep neural networks (DNNs) are empirically derived systems that have transformed traditional research methods, and are driving scientific discovery. Artificial electromagnetic materials (AEMs)—including electromagnetic metamaterials, photonic crystals, and plasmonics—are research fields where DNN results valorize the data driven approach; especially in cases where conventional methods have failed. In view of the great potential of deep learning for the future of artificial electromagnetic materials research, the status of the field with a focus on recent advances, key limitations, and future directions is reviewed. Strategies, guidance, evaluation, and limits of using deep networks for both forward and inverse AEM problems are presented. Metamaterial ; Deep learning ; Plasmon ; Electromagnetic field ; Artificial intelligence ; Artificial neural network ; Computer science ; Field (mathematics) ; Focus (optics) ; Key (lock) ; Nanotechnology ; Materials science ; Physics ; Optics ; Mathematics ; Optoelectronics Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Animal Vocal Communication and Behavior
Authors: Lucía Abarca‐Cabrera | Paula Fraga‐García | Sonja Berensmeier
Source: Biomaterials Research (review, 2021-02-12)
Field: Materials Science — Biomaterials

Bio-nano interactions: binding proteins, polysaccharides, lipids and nucleic acids onto magnetic nanoparticles The major interest in nanoparticles as an application platform for biotechnology arises from their high surface-to-volume ratio. Iron oxide nanoparticles (IONPs) are particularly appealing due to their superparamagnetic behavior, which enables bioseparation using external magnetic fields. In order to design advanced biomaterials, improve binding capacities and develop innovative processing solutions, a thorough understanding of the factors governing organic-inorganic binding in solution is critical but has not yet been achieved, given the wide variety of chemical and physical influences. This paper offers a critical review of experimental studies of the interactions between low cost IONPs (bare iron oxides, silica-coated or easily-functionalized surfaces) and the main groups of biomolecules: proteins, lipids, nucleic acids and carbohydrates. Special attention is devoted to the driving forces and interdependencies responsible of interactions at the solid-liquid interface, to the unique structural characteristics of each biomolecular class, and to environmental conditions influencing adsorption. Furthermore, studies focusing on mixtures, which are still rare, but absolutely necessary to understand the biocorona, are also included. This review concludes with a discussion of future work needed to fill the gaps in knowledge of bio-nano interactions, seeking to improve nanoparticles' targeting capabilities in complex systems, and to open the door for multipurpose recognition and bioseparation processes. Nucleic acid ; Polysaccharide ; Nanoparticle ; Magnetic nanoparticles ; Chemistry ; Nano- ; Chemical engineering ; Nanotechnology ; Materials science ; Biochemistry ; Engineering Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Bacteriophages and microbial interactions
Authors: Yutao Sang | Minghua Liu
Source: Chemical Science (review, 2021-11-09)
Field: Materials Science — Biomaterials

Hierarchical self-assembly into chiral nanostructures One basic principle regulating self-assembly is associated with the asymmetry of constituent building blocks or packing models. Using asymmetry to manipulate molecular-level devices and hierarchical functional materials is a promising topic in materials sciences and supramolecular chemistry. Here, exemplified by recent major achievements in chiral hierarchical self-assembly, we show how chirality may be utilized in the design, construction and evolution of highly ordered and complex chiral nanostructures. We focus on how unique functions can be developed by the exploitation of chiral nanostructures instead of single basic units. Our perspective on the future prospects of chiral nanostructures <i>via</i> the hierarchical self-assembly strategy is also discussed. Chirality (physics) ; Nanostructure ; Self-assembly ; Nanotechnology ; Materials science ; Chiral symmetry ; Physics ; Quantum mechanics Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Surface Chemistry and Catalysis
Authors: Fitri Aulia Permatasari | Muhammad Alief Irham | Satria Zulkarnaen Bisri | Ferry Iskandar
Source: Nanomaterials (review, 2021-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbon-Based Quantum Dots for Supercapacitors: Recent Advances and Future Challenges Carbon-based Quantum dots (C-QDs) are carbon-based materials that experience the quantum confinement effect, which results in superior optoelectronic properties. In recent years, C-QDs have attracted attention significantly and have shown great application potential as a high-performance supercapacitor device. C-QDs (either as a bare electrode or composite) give a new way to boost supercapacitor performances in higher specific capacitance, high energy density, and good durability. This review comprehensively summarizes the up-to-date progress in C-QD applications either in a bare condition or as a composite with other materials for supercapacitors. The current state of the three distinct C-QD families used for supercapacitors including carbon quantum dots, carbon dots, and graphene quantum dots is highlighted. Two main properties of C-QDs (structural and electrical properties) are presented and analyzed, with a focus on the contribution to supercapacitor performances. Finally, we discuss and outline the remaining major challenges and future perspectives for this growing field with the hope of stimulating further research progress. Supercapacitor ; Quantum dot ; Nanotechnology ; Graphene ; Capacitance ; Materials science ; Carbon fibers ; Composite number ; Carbon quantum dots ; Electrode ; Physics ; Composite material Supercapacitor Materials and Fabrication ; Carbon and Quantum Dots Applications ; Advancements in Battery Materials