jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hua Zhu | Zhaochuan Fan | Siyuan Song | Dennis Eggert | Yuzi Liu | Wenwu Shi | Yucheng Yuan | Kyung–Suk Kim | Michael Grünwald | Ou Chen
Source: ACS Nano (article, 2022-09-01)
Field: Materials Science — Materials Chemistry

Dual Atomic Coherence in the Self-Assembly of Patchy Heterostructural Nanocrystals Advances in the synthesis and self-assembly of nanocrystals have enabled researchers to create a plethora of different nanoparticle superlattices. But while many superlattices with complex types of translational order have been realized, rotational order of nanoparticle building blocks within the lattice is more difficult to achieve. Self-assembled superstructures with atomically coherent nanocrystal lattices, which are desirable due to their exceptional electronic and optical properties, have been fabricated only for a few selected systems. Here, we combine experiments with molecular dynamics (MD) simulations to study the self-assembly of heterostructural nanocrystals (HNCs), consisting of a near-spherical quantum dot (QD) host decorated with a small number of epitaxially grown gold nanocrystal (Au NC) "patches". Self-assembly of these HNCs results in face-centered-cubic (<i>fcc</i>) superlattices with well-defined orientational relationships between the atomic lattices of both QD hosts and Au patches. MD simulations indicate that the observed dual atomic coherence is linked to the number, size, and relative positions of gold patches. This study provides a strategy for the design and fabrication of NC superlattices with large structural complexity and delicate orientational order. Superlattice ; Nanocrystal ; Self-assembly ; Nanotechnology ; Materials science ; Quantum dot ; Nanoparticle ; Coherence (philosophical gambling strategy) ; Lattice (music) ; Fabrication ; Colloidal gold ; Nanoscopic scale ; Chemical physics ; Optoelectronics ; Physics Quantum Dots Synthesis And Properties ; Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Zexuan Wei | Jingwen Song | Renzhi Ma | Katsuhiko Ariga | Lok Kumar Shrestha
Source: Chemosensors (article, 2022-01-02)
Field: Chemistry — Organic Chemistry

Self-Assembled Corn-Husk-Shaped Fullerene Crystals as Excellent Acid Vapor Sensors Low-molecular-weight acid vapors cause aging and destruction in material processing. In this paper, facile fabrication of novel corn-husk-shaped fullerene C60 crystals (CHFCs) through the dynamic liquid–liquid interfacial precipitation method is reported. The CHFCs were grown at the liquid–liquid interface between isopropyl alcohol (IPA) and a saturated solution of C60 in mesitylene under ambient temperature and pressure conditions. The average length, outer diameter, and inner diameter of CHFCs were ca. 2.88 μm, 672 nm, and 473 nm, respectively. X-ray diffraction (XRD) analysis showed the CHFCs exhibit a mixed face-centered cubic (fcc) and hexagonal-close pack (hcp) crystal phases with lattice parameters a = 1.425 nm, V = 2.899 nm3 for fcc phase and a = 2.182 nm, c = 0.936 nm, a/c ratio = 2.33, and V = 3.859 nm3 for hcp phase. The CHFCs possess mesoporous structure as confirmed by transmission electron microscopy (TEM) and nitrogen sorption analysis. The specific surface area and the pore volume were ca. 57.3 m2 g−1 and 0.149 cm3 g−1, respectively, are higher than the nonporous pristine fullerene C60. Quartz crystal microbalance (QCM) sensing results show the excellent sensing performance CHFCs sensitive to acetic acid vapors due to the enhanced diffusion via mesoporous architecture and hollow structure of the CHFCs, demonstrating the potential of the material for the development of a new sensor system for aliphatic acid vapors sensing. Quartz crystal microbalance ; Materials science ; Mesoporous material ; Chemical engineering ; Vapor pressure ; Analytical Chemistry (journal) ; Fullerene ; Transmission electron microscopy ; Nanoporous ; Nanotechnology ; Adsorption ; Organic chemistry ; Chemistry Fullerene Chemistry and Applications ; Diamond and Carbon-based Materials Research ; Boron and Carbon Nanomaterials Research
Authors: Blas P. Uberuaga | Pauline Simonnin | Kevin M. Rosso | Daniel K. Schreiber | Mark Asta
Source: Journal of Materials Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

The effect of Cr alloying on defect migration at Ni grain boundaries Abstract Mass transport along grain boundaries in alloys depends not only on the atomic structure of the boundary, but also its chemical make-up. In this work, we use molecular dynamics to examine the effect of Cr alloying on interstitial and vacancy-mediated transport at a variety of grain boundaries in Ni. We find that, in general, Cr tends to reduce the rate of mass transport, an effect which is greatest for interstitials at pure tilt boundaries. However, there are special scenarios in which it can greatly enhance atomic mobility. Cr tends to migrate faster than Ni, though again this depends on the structure of the grain boundary. Further, grain boundary mobility, which is sometimes pronounced for pure Ni grain boundaries, is eliminated on the time scales of our simulations when Cr is present. We conclude that the enhanced transport and grain boundary mobility often seen in this system in experimental studies is the result of non-equilibrium effects and is not intrinsic to the alloyed grain boundary. These results provide new insight into the role of grain boundary alloying on transport that can help in the interpretation of experimental results and the development of predictive models of materials evolution. Grain boundary ; Materials science ; Grain boundary strengthening ; Grain boundary diffusion coefficient ; Vacancy defect ; Mass transport ; Boundary (topology) ; Work (physics) ; Chemical physics ; Molecular dynamics ; Metallurgy ; Condensed matter physics ; Thermodynamics ; Microstructure ; Engineering physics ; Physics ; Computational chemistry ; Chemistry Fusion materials and technologies ; Microstructure and mechanical properties ; Nuclear Materials and Properties
Authors: Sierra Jubin | Aaditya Rau | Yuri Barsukov | S. Ethier | Igor Kaganovich
Source: Frontiers in Physics (article, 2022-08-09)
Field: Materials Science — Materials Chemistry

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly. Adsorption ; Graphene ; Density functional theory ; Molecular dynamics ; Boron ; Toolbox ; Chemical physics ; Computational chemistry ; Surface (topology) ; Materials science ; Nanotechnology ; Chemistry ; Statistical physics ; Computer science ; Physical chemistry ; Physics ; Mathematics ; Organic chemistry ; Geometry Boron and Carbon Nanomaterials Research ; Diamond and Carbon-based Materials Research ; Graphene research and applications
Authors: Igor D. Borges | Eduardo C. M. Faria | Jean M. F. Custódio | Vitor S. Duarte | Fernanda S. Fernandes | Christian Gonçalves Alonso | Flávio O. Sanches-Neto | Valter H. Carvalho‐Silva | Guilherme R. Oliveira | Hamilton B. Napolitano
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Insights into chalcone analogues with potential as antioxidant additives in diesel–biodiesel blends Biodiesel production is one of the promising strategies to reduce diesel consumption and an important contribution to climate change. However, biodiesel stability remains a challenging problem in biofuel use in the global energy matrix. In this context, organic additives have been investigated to minimize these problems and reduce harmful emissions to comply with fuel requirement standards. In this study, we discuss a comprehensive structural description, a behavior of B15 [85% volume of diesel and 15% volume of biodiesel (B100)] stability in the presence of antioxidants (chalcone analogues), and a theoretical calculation to pave the way for clarifying and expanding the potential of title compounds as an antioxidant additive for diesel-biodiesel blends. Finally, a systematic description of the oxidation stability was undertaken using a specialized machine learning computational pySIRC platform. Biodiesel ; Chalcone ; Diesel fuel ; Antioxidant ; Chemistry ; Organic chemistry ; Materials science ; Catalysis Free Radicals and Antioxidants ; Biodiesel Production and Applications ; Thermal and Kinetic Analysis
Authors: Rui Wang | Lucas R. Parent | Srikanth Gopalan | Yu Zhong
Source: Advanced Powder Materials (article, 2022-06-08)
Field: Materials Science — Materials Chemistry

Experimental and computational investigations on the SO2 poisoning of (La0.8Sr0.2)0.95MnO3 cathode materials To study the formation of detrimental phases under the sulfur gas impurity to the long-term degradation in the cathode material, the classic cathode material, (La0.8Sr0.2)0.95MnO3 (LSM), was prepared, sintered, and annealed at 800, 900, and 1000 ​°C in the sulfur-containing atmospheres, respectively. Through X-ray diffraction, scanning electron microscope, and transmission electron microscopy techniques, as well as the computer coupling of phase diagrams and thermochemistry methodology, the secondary phases, especially the detrimental ones, under different conditions were predicted and experimentally verified correspondingly. Furthermore, sulfur poisoning results indicate that the accelerated tests might have degradation mechanisms different from actual operation conditions. More importantly, comprehensive comparisons among various impurity-containing conditions were also made to recommend better operation parameters. Cathode ; Impurity ; Sulfur ; Thermochemistry ; Materials science ; Transmission electron microscopy ; Scanning electron microscope ; Environmental scanning electron microscope ; Degradation (telecommunications) ; Diffraction ; Analytical Chemistry (journal) ; Chemical engineering ; Chemistry ; Metallurgy ; Inorganic chemistry ; Composite material ; Nanotechnology ; Optics ; Electronic engineering ; Physical chemistry ; Environmental chemistry ; Physics Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials
Authors: Dennis Trujillo | Ashok Gurung | Jiacheng Yu | Sanjeev K. Nayak | S. P. Alpay | Pierre‐Eymeric Janolin
Source: npj Computational Materials (article, 2022-12-08)
Field: Materials Science — Materials Chemistry

Data-driven methods for discovery of next-generation electrostrictive materials Abstract All dielectrics exhibit electrostriction, i.e., display a quadratic strain response to an electric field compared to the linear strain dependence of piezoelectrics. As such, there is significant interest in discovering new electrostrictors with enhanced electrostrictive coefficients, especially as electrostrictors can exhibit effective piezoelectricity when a bias electric field is applied. We present the results of a study combining data mining and first-principles computations that indicate that there exists a group of iodides, bromides, and chlorides that have electrostrictive coefficients exceeding 10 m 4 C –2 which are substantially higher than typical oxide electrostrictive ceramics and polymers. The corresponding effective piezoelectric voltage coefficients are three orders of magnitude larger than lead zirconate titanate. Electrostriction ; Piezoelectricity ; Lead zirconate titanate ; Materials science ; Electric field ; Dielectric ; Ceramic ; Ferroelectricity ; Condensed matter physics ; Composite material ; Optoelectronics ; Physics Machine Learning in Materials Science ; Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies
Authors: Yongchao Rao | Yongchao Lu | Lanting Zhang | Shenghong Ju | Ning Yu | Aimin Zhang | Li Chen | Hong Wang
Source: Journal of Materials Informatics (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

A metadata schema for lattice thermal conductivity from first-principles calculations Materials genome engineering databases represent fundamental infrastructures for data-driven materials design, in which the data resources should satisfy the FAIR (Findable, Accessible, Interoperable and Reusable) principles. However, a variety of challenges, such as data standardization, veracity and longevity, still impede the progress of data-driven materials science, including both high-throughput experiments and simulations. In this work, we propose a metadata schema for lattice thermal conductivity from first-principles calculations. The calculation workflow for lattice thermal conductivity includes structural optimization and the calculation of interatomic force constants and lattice thermal conductivity. The data generated during the calculation process corresponds to the virtual sample information, virtual source data and processed data, respectively, as specified in the General rule for materials genome engineering data of the Chinese Society for Testing and Materials. Following this general rule, the metadata structure and schema for each action are systematically defined and all metadata elements can be collected completely. Although this metadata schema is specific to lattice thermal conductivity calculations, it provides general rules and insights for other computational materials data in materials genome engineering. Metadata ; Workflow ; Interoperability ; Computer science ; Thermal conductivity ; Schema (genetic algorithms) ; Information retrieval ; Database ; Thermodynamics ; Physics ; World Wide Web Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Fei Xue | Yinkai Lei | Tianle Cheng | William K. Epting | Gregory Hackett | Harry Abernathy | Youhai Wen
Source: International Journal of Hydrogen Energy (article, 2022-12-28)
Field: Materials Science — Materials Chemistry

Phase-field modeling of crack growth and mitigation in solid oxide cells Materials science ; Yttria-stabilized zirconia ; Electrolyte ; Composite material ; Temperature cycling ; Microstructure ; Oxide ; Fracture toughness ; Electrode ; Cubic zirconia ; Metallurgy ; Thermal ; Chemistry ; Ceramic Advancements in Solid Oxide Fuel Cells ; Nuclear Materials and Properties ; Metallurgical Processes and Thermodynamics
Authors: Maximilian Cohen | Tejas Goculdas | Dionisios G. Vlachos
Source: Reaction Chemistry & Engineering (article, 2022-12-21)
Field: Chemistry — Spectroscopy

Active learning of chemical reaction networks<i>via</i>probabilistic graphical models and Boolean reaction circuits Reaction networks are identified with active learning design of experiments using Bayesian statistics and Boolean principles in a generalizable methodology. Bayesian network ; Computer science ; Probabilistic logic ; Graphical model ; Boolean function ; Electronic circuit ; Theoretical computer science ; Machine learning ; Artificial intelligence ; Algorithm ; Engineering Analytical Chemistry and Chromatography ; Advanced Control Systems Optimization ; Gene Regulatory Network Analysis
Authors: Filipa Lebre | Nivedita Chatterjee | Stefania de Freitas Zefirino Costa | Eli Fernández‐de Gortari | Carla Lopes | João Meneses | Luís Ortiz | Ana R. Ribeiro | Vânia Vilas‐Boas | Ernesto Alfaro‐Moreno
Source: Preprints.org (preprint, 2022-05-17)
Field: Materials Science — Materials Chemistry

Nanosafety: An Evolving Concept to Bring the Safest Possible Nanomaterials to Society and Environment The use of nanomaterials has been increasing in recent times, and they are widely used in industries such as cosmetics, drug, food, water treatment and agriculture. The rapid development of new nanomaterials demands a set of approaches to evaluate the potential toxicity and risks related to them. In this regard, nanosafety has been using and adapting already existing methods (toxicological approach), but the unique characteristics of nanomaterials demand new approaches (nanotoxicology) to fully understand the potential toxicity, immunotoxicity and (epi)genotoxicity. Also, new technologies, such as organ-on-chip and sophisticated sensors, are under development and/or adaptation. All the information generated is used to develop new in silico approaches trying to predict the potential effects of newly developed materials. The overall evaluation of how from the production to final disposition chain of nanomaterials is evaluated under Life Cycle Assessment (LCA), which is becoming an important element of nanosafety considering sustainability and environmental impact. In this review we give an overview of all these elements of nanosafety. Risk analysis (engineering) ; Biochemical engineering ; Sustainability ; Cosmetics ; Life-cycle assessment ; Nanotoxicology ; Computer science ; Nanotechnology ; Engineering ; Business ; Production (economics) ; Chemistry ; Materials science ; Biology Nanoparticles: synthesis and applications
Authors: Guadalupe Yoselín Aguilar-Lira | Jesús Eduardo López‐Barriguete | Prisciliano Hernández | Giaan Arturo Álvarez‐Romero | Juan Manuel Gutiérrez
Source: Sensors (article, 2022-12-30)
Field: Chemistry — Electrochemistry

Simultaneous Voltammetric Determination of Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) Using a Modified Carbon Paste Electrode and Chemometrics This work presents the simultaneous quantification of four non-steroidal anti-inflammatory drugs (NSAIDs), paracetamol, diclofenac, naproxen, and aspirin, in mixture solutions, by a laboratory-made working electrode based on carbon paste modified with multi-wall carbon nanotubes (MWCNT-CPE) and Differential Pulse Voltammetry (DPV). Preliminary electrochemical analysis was performed using cyclic voltammetry, and the sensor morphology was studied by scanning electronic microscopy and electrochemical impedance spectroscopy. The sample set ranging from 0.5 to 80 µmol L<sup>-1</sup> was prepared using a complete factorial design (3<sup>4</sup>) and considering some interferent species such as ascorbic acid, glucose, and sodium dodecyl sulfate to build the response model and an external randomly subset of samples within the experimental domain. A data compression strategy based on discrete wavelet transform was applied to handle voltammograms' complexity and high dimensionality. Afterward, Partial Least Square Regression (PLS) and Artificial Neural Networks (ANN) predicted the drug concentrations in the mixtures. PLS-adjusted models (<i>n</i> = 12) successfully predicted the concentration of paracetamol and diclofenac, achieving correlation values of R ≥ 0.9 (testing set). Meanwhile, the ANN model (four layers) obtained good prediction results, exhibiting R ≥ 0.968 for the four analyzed drugs (testing stage). Thus, an MWCNT-CPE electrode can be successfully used as a potential sensor for voltammetric determination and NSAID analysis. Chemometrics ; Voltammetry ; Chemistry ; Chromatography ; Electrode ; Pharmacology ; Medicine ; Electrochemistry Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Advanced Chemical Sensor Technologies
Authors: Krishna Chaitanya Pitike | Huibin Ke | Danny J. Edwards | Wahyu Setyawan
Source: Journal of Nuclear Materials (article, 2022-04-27)
Field: Materials Science — Materials Chemistry

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study Binding energy ; Nucleation ; Materials science ; Dissociation (chemistry) ; Crystallography ; Vacancy defect ; Impurity ; Cluster (spacecraft) ; Density functional theory ; Atom (system on chip) ; Helium ; Chemical physics ; Atomic physics ; Physical chemistry ; Chemistry ; Computational chemistry ; Physics Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Douglas Vieira Thomaz | Renê Oliveira do Couto | Riccardo Goldoni | Cosimino Malitesta | Elisabetta Mazzotta | Gianluca Martino Tartaglia
Source: Antioxidants (article, 2022-04-27)
Field: Chemistry — Electrochemistry

Redox Profiling of Selected Apulian Red Wines in a Single Minute Wine is a complex bioproduct whose chemical composition is highly variable across production regions. In order to shed light on affordable ways to promote the characterization of wines and explore the physicochemical basis of their antioxidant capacity, this work reported on the quick and easy redox profiling of selected red wines from Apulia, Italy. Therefore, an affordable and quickly performed semiempirical quantum chemistry approach, i.e., the extended Hückel method, was used to compute the bandgaps of the main phytochemical markers attributed to red wines. The findings of these calculations were then compared to an electroanalytical investigation in the form of cyclic and square-wave voltammetry, and the electric current of the redox profiles was used as the input dataset for principal component analysis. Results showcased that the semiempirical quantum chemistry calculations allowed the correlation of the bandgaps to the observed faradaic signals upon voltammetry; thereby, also providing insights on their antioxidant appeal by highlighting the feasibility of charge-transfer processes at low electric potentials. Furthermore, the principal component analysis showed that the electric current dataset gathered in a time span of 55 s allowed the appropriate separation of the samples, which hints at the possible use of quick voltammetric assays as fingerprinting tools. Voltammetry ; Redox ; Principal component analysis ; Chemistry ; Cyclic voltammetry ; Analytical Chemistry (journal) ; Electrode ; Chromatography ; Computer science ; Organic chemistry ; Electrochemistry ; Physical chemistry ; Artificial intelligence Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Phytochemicals and Antioxidant Activities