jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Giannis D. Savva | Raz L. Benson | Ilektra A. Christidi | Michail Stamatakis
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2023-05-21)
Field: Materials Science — Materials Chemistry

Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks Kinetic Monte Carlo (KMC) simulations have been instrumental in multiscale catalysis studies, enabling the elucidation of the complex dynamics of heterogeneous catalysts and the prediction of macroscopic performance metrics, such as activity and selectivity. However, the accessible length- and time-scales have been a limiting factor in such simulations. For instance, handling lattices containing millions of sites with 'traditional' sequential KMC implementations is prohibitive owing to large memory requirements and long simulation times. We have recently established an approach for exact, distributed, lattice-based simulations of catalytic kinetics which couples the Time-Warp algorithm with the Graph-Theoretical KMC framework, enabling the handling of complex adsorbate lateral interactions and reaction events within large lattices. In this work, we develop a lattice-based variant of the Brusselator system, a prototype chemical oscillator pioneered by Prigogine and Lefever in the late 60s, to benchmark and demonstrate our approach. This system can form spiral wave patterns, which would be computationally intractable with sequential KMC, while our distributed KMC approach can simulate such patterns 15 and 36 times faster with 625 and 1600 processors, respectively. The medium- and large-scale benchmarks thus conducted, demonstrate the robustness of the approach, and reveal computational bottlenecks that could be targeted in further development efforts. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'. Kinetic Monte Carlo ; Monte Carlo method ; Statistical physics ; Kinetics ; Scale (ratio) ; Kinetic energy ; Lattice (music) ; Dynamic Monte Carlo method ; Computer science ; Physics ; Mathematics ; Classical mechanics ; Statistics Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: Robert Baumgarten | Piyush Ingale | Fabian Ebert | Aliaksei Mazheika | Esteban Gioria | Katharina Trapp | Kevin D. Profita | Raoul Naumann d’Alnoncourt | Matthias Drieß | Frank Rosowski
Source: ChemCatChem (article, 2023-11-17)
Field: Materials Science — Materials Chemistry

Controlling the Coke Formation in Dehydrogenation of Propane by Adding Nickel to Supported Gallium Oxide Abstract Atomic layer deposition was applied on mesoporous silica to synthesize a highly dispersed gallium oxide catalyst. This system was used as starting material to investigate different loadings of nickel in the dehydrogenation of propane under industrially relevant, Oleflex‐like conditions. The formation of NiGa alloys was confirmed by X‐ray diffraction analysis and electron microscopy. Surprisingly, the nanoalloys enhanced the selectivity towards C 3 H 6 while decreasing the tendency for coking. Herein, in situ thermogravimetry, and measured mass fractions of carbon revealed that the coking rate was reduced by over 50 % compared to the pristine gallium oxide. Generally, the increased selectivity can be explained by the partial hydrogenation and reduction of the gallium oxide surface. The optimum temperature for the removal of deposited carbon was evaluated by a temperature programmed oxidation. Finally, the best‐performing Ni−GaO x catalyst was employed in a cycled experiment with periodic reaction and regeneration tests. After regeneration, the selected Ni−GaO x catalyst provided a higher yield of propylene compared to the unmodified gallium oxide. Dehydrogenation ; Gallium ; Catalysis ; Oxide ; Inorganic chemistry ; Coke ; Materials science ; Nickel ; Thermogravimetry ; Propane ; Nickel oxide ; Selectivity ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Hailong Yang | Guoli Yue | Tao Li | Lingling Du | Hao‐Hong Li | Zhi‐Rong Chen | Shou‐Tian Zheng
Source: European Journal of Inorganic Chemistry (article, 2023-08-03)
Field: Materials Science — Materials Chemistry

The Old Polyoxometalates in New Application as Molecular Resistive Switching Memristors Abstract The coming big‐data era has created a huge demand for next‐generation memory technologies with characters of higher data‐storage densities, faster access speeds, lower power consumption and better environmental compatibility. In this field, the design of resistive switching active materials is pivotal but challengeable. Polyoxometalates (POMs) are promising candidates for next‐generation molecular memristors due to their versatile redox characters, excellent electron reservoirs and good compatibility/convenience in microelectronics processing. In this review, five kinds of POM‐based active materials in nonvolatile memories (inorganic POMs, crystalline organic‐inorganic hybrid POMOFs, polymer modified POMs, POM/transition metal oxides composites and the deposition of POM on metal surfaces) were described. The components of POMs active materials, device fabrications, device parameters, and resistive switching mechanisms relative to their structures were summarized. Finally, challenges and future perspectives of POMs‐based memristors were also presented. Microelectronics ; Nanotechnology ; Compatibility (geochemistry) ; Memristor ; Chemistry ; Power consumption ; Resistive touchscreen ; Resistive random-access memory ; Electrical engineering ; Materials science ; Engineering ; Composite material ; Power (physics) Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced Memory and Neural Computing
Authors: Francisca L. Aranda | M. Zúñiga | Bernabé L. Rivas
Source: Journal of the Chilean Chemical Society (article, 2023-09-01)
Field: Materials Science — Biomaterials

Polymers in Circular Economy: A Comprehensive Approach to Sustainability. An overview. ABSTRACT The circular economy has emerged as a fundamental paradigm in the search for sustainable solutions in the global economic context, as an innovative approach that seeks to transform the way we consume and produce goods and services. Its fundamental principles are based on the reduction, reuse and recycling of resources, promoting sustainability and minimizing waste. This new way of thinking has applications in a variety of sectors, from manufacturing to waste management. The implementation of government policies and regulations play an important role in promoting the circular economy by setting standards and requirements for responsible resource management. However, there are challenges and barriers that need to be overcome, such as resistance to change and the need for upfront investments. Despite these obstacles, there are successful examples of circular economy around the world, demonstrating the tangible benefits of this approach in terms of waste reduction. This paper presents an exploration and analysis of the circular economy, providing a vision of its foundation, applications and challenges in promoting a more sustainable management of resources and products globally. Circular economy ; Sustainability ; Polymer ; Business ; Materials science ; Biochemical engineering ; Natural resource economics ; Environmental economics ; Polymer science ; Environmental science ; Economics ; Engineering ; Composite material ; Biology ; Ecology biodegradable polymer synthesis and properties
Authors: Xiaomei Wang
Source: Energy Technology (article, 2023-10-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Graphene‐Based Microfibers Electrode Materials for Wearable Fiber‐Shaped Supercapacitors In recent times, fiber‐shaped supercapacitors (FSCs) have emerged as a highly promising class of energy storage devices owing to their superb flexibility, elevated energy density, and lengthy cycle life. Herein, the recent advancements in the application of graphene‐based microfibers electrode materials in FSCs are comprehensively reviewed. The synthesis methodologies of graphene‐based materials and their subsequent integration into FSCs are thoroughly discussed. Additionally, the performance characteristics of FSCs based on graphene, including their elevated specific capacitance, exceptional cycling stability, and superior flexibility, are highlighted. Finally, the challenges and future prospects of graphene‐based FSCs are discussed. On the whole, this article provides a detailed insight into the expansive potential of graphene‐based FSCs, along with current challenges and future opportunities. Supercapacitor ; Graphene ; Materials science ; Microfiber ; Flexibility (engineering) ; Nanotechnology ; Expansive ; Energy storage ; Capacitance ; Electrode ; Composite material ; Physics Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Advancements in Battery Materials
Authors: Nikolaos Mittas | Despina A. Gkika | Konstantinos Georgiou | Abdullah N. Alodhayb | Naglaa AbdelAll | Ghada A. Khouqeer | George Z. Kyzas
Source: Environmental Science and Pollution Research (article, 2023-11-07)
Field: Chemistry — Analytical Chemistry

Bibliometric research analysis of molecularly imprinted polymers (MIPs): evidence and research activity dynamics The escalating issue of water pollution has become a worldwide issue that has captured the attention of numerous scientists. Molecularly imprinted polymers (MIPs) have emerged as adaptable materials with exceptional attributes, including easy synthesis, low cost, remarkable durability, long life, and accessibility. These attributes have motivated researchers to develop novel materials based on MIPs to tackle hazardous contaminants in environmental matrices. The purpose of this paper was to conduct a bibliometric analysis on MIPs' publications, in order to shed light on the developments and focus points of the field. The selected publications were obtained from Scopus database and subjected to a filtering process, resulting in 11,131 relevant publications. The analysis revealed that the leading publication source (journal) is Biosensors and Bioelectronics; the mostly employed keywords are solid-phase extraction, electrochemical sensor, and molecular recognition; and the top contributing countries are China, Iran, and the USA. The Latent Dirichlet Allocation (LDA) algorithm was used for extracting thematic axes from the textual content of the publications. The results of the LDA model showcase that the topic of synthesis and performance of MIPs for environmental applications can be considered as the most dominant topic with a share value of 72.71%. From the analysis, it can be concluded that MIPs are a cross-disciplinary research field. Molecularly imprinted polymer ; Latent Dirichlet allocation ; Computer science ; Scopus ; Topic model ; Data science ; Biochemical engineering ; Environmental science ; Engineering ; Artificial intelligence ; Political science ; Chemistry Analytical chemistry methods development ; Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies
Authors: Ziyang Wang | Lin Lin | Yanhui Feng | Fangyuan Sun
Source: Advances in Engineering Technology Research (article, 2023-02-02)
Field: Materials Science — Materials Chemistry

Enhancing the thermal boundary conductance of Cu/Diamond interface via diamond surface amorphization by molecular dynamics simulation Based on the non-equilibrium molecular dynamics simulation, a Cu/amorphous diamond/crystalline diamond sandwich model was established to investigate the effects of the amorphous degree diamond surface and the thickness of the amorphous layer on the thermal boundary conductance of Cu/crystalline diamond. The simulation results show that the thermal boundary conductance can be enhanced by diamond surface amorphization, and increases with the increase of the amorphous degree. For the fully amorphous layer, the thermal boundary conductance increases gradually with the increase of the thickness of the amorphous layer and can be enhanced up to 4 times. The analysis of the vibrational density of states, overlap energy and phonon participation ratio shows that the diamond surface amorphization promotes the vibrational coupling between diamond and Cu atoms at low frequencies, as well as the occurrence of phonon inelastic scattering, and thus improves the thermal transport capacity of interface. Diamond ; Materials science ; Amorphous solid ; Molecular dynamics ; Thermal conductivity ; Condensed matter physics ; Interfacial thermal resistance ; Phonon ; Material properties of diamond ; Thermal ; Chemical physics ; Composite material ; Crystallography ; Thermodynamics ; Thermal resistance ; Chemistry ; Computational chemistry ; Physics Diamond and Carbon-based Materials Research ; Thermal properties of materials ; Adhesion, Friction, and Surface Interactions
Authors: Yuzhe Wang | Pengcheng Li | Jianyong Ouyang | Jian Zhu
Source: Science China Technological Sciences (article, 2023-09-05)
Field: Materials Science — Polymers and Plastics

Smart window of large transparency-tuning capacity Transparency (behavior) ; Materials science ; PEDOT:PSS ; Elastomer ; Actuator ; Optoelectronics ; Opacity ; Dielectric ; Mechanical engineering ; Polymer ; Composite material ; Computer science ; Optics ; Electrical engineering ; Engineering Transition Metal Oxide Nanomaterials ; Advanced Sensor and Energy Harvesting Materials ; Ferroelectric and Piezoelectric Materials
Authors: Selin Sagbas | Venkat R. Bhethanabotla | Ramesh S. Ayyala | Nurettin Şahiner
Source: Materials (article, 2023-09-30)
Field: Materials Science — Materials Chemistry

Rapid Pathogen Purge by Photosensitive Arginine–Riboflavin Carbon Dots without Toxicity Photo-activatable antipathogenic carbon dots (CDs) were prepared by carbonization of citric acid and arginine (Arg) via 3 min microwave treatment for use in the eradication of common microorganisms. Nitrogen-doped Arg CDs were spherical in shape with a size range of 0.5 to 5 nm. The Arg CDs were modified with fluorescent dyes, such as fluorescein sodium salt (FSS, as Arg-FSS) and riboflavin (RBF, as Arg-RBF), to improve antimicrobial potency by enhancing their application in photodynamic therapy. The modified Arg CDs afforded fluorescence emission properties at 520 nm in the green region in addition to excellent blue fluorescence intensity at 420 nm under 345 nm excitation upon their FSS and RBF conjugation, respectively. Although the cytotoxicity of Arg CDs was decreased for Arg-RBF CDs to 91.2 ± 0.7% cell viability for fibroblasts, the Arg-based CDs could be safely used for intravenous applications at 1000 μg/mL concentration. The Arg CDs showed broad-spectrum antimicrobial activity against common pathogens and the minimum inhibitory concentration of Arg CDs was almost two-fold decreased for the modified forms without UV light. However, faster and more effective antibacterial activity was determined for photosensitive Arg-RBF CDs, with total bacterial eradication upon UV-A light exposure for 30 min. Citric acid ; Fluorescence ; Chemistry ; Nuclear chemistry ; Antimicrobial ; Hydrogen peroxide ; Carbonization ; Arginine ; Carbon fibers ; Photochemistry ; Materials science ; Biochemistry ; Organic chemistry ; Amino acid Carbon and Quantum Dots Applications ; Selenium in Biological Systems ; Nanocluster Synthesis and Applications
Authors: Frank Weinhold | Eric D. Glendening
Source: Physical Chemistry Chemical Physics (article, 2023-12-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials In the broad context of Dalton's atomic hypothesis and subsequent classical <i>vs.</i> quantum understanding of macroscopic materials, we show how Pauling's resonance-type conceptions, as quantified in natural resonance theory (NRT) analysis of modern wavefunctions, can be modified to unify description of interatomic interactions from the Lewis-like limit of localized e-pair covalency in molecules to the extreme delocalized limit of supramolecular "soft matter" aggregation. Such "NRT-centric" integration of NRT bond orders for hard- and soft-matter interactions is illustrated with application to a long-predicted and recently synthesized organometallic sandwich-type complex ("diberyllocene") that exhibits bond orders ranging from the soft limit (<i>b</i><sub>BeC</sub> ≈ 0.01) to the typical values (<i>b</i><sub>CC</sub> ≈ 1.35) of molecular resonance-covalency in the organic domain, with intermediate value (<i>b</i><sub>BeBe</sub> ≈ 0.86) for intermetallic Be⋯Be interaction. Delocalized electron ; Resonance (particle physics) ; Limit (mathematics) ; Supramolecular chemistry ; Chemical physics ; Soft matter ; Physics ; Materials science ; Nanotechnology ; Chemistry ; Quantum mechanics ; Molecule ; Mathematics ; Physical chemistry ; Mathematical analysis Organic and Molecular Conductors Research ; Advanced Chemical Physics Studies ; Quantum, superfluid, helium dynamics
Authors: David Ursueguía | Eva Dı́az | Salvador Ordóñez
Source: Energy & Fuels (article, 2023-09-27)
Field: Chemistry — Inorganic Chemistry

Effect of Water and Carbon Dioxide on the Performance of Basolite Metal–Organic Frameworks for Methane Adsorption MOFs are potential adsorbents for methane separation from nitrogen, including recovery in diluted streams. However, water and carbon dioxide can seriously affect the adsorption performance. Three commercial MOFs, basolite C300, F300, and A100, were studied under similar conditions to fugitive methane streams, such as water (75 and 100% relative humidity) and carbon dioxide (0.33%) presence in a fixed bed. The presence of available open metal sites of copper (Cu<sup>2+</sup>) and aluminum (Al<sup>3+</sup>) in the case of basolite C300 and A100, respectively, constitutes a clear drawback under humid conditions, since water adsorbs on them, leading to significant methane capacity losses. Surprisingly, basolite F300 is the most resistant material due to its amorphous structure, which hinders water access. The combination of carbon dioxide and water creates a synergy that seriously affects basolite A100, closely related to its breathing effect, but does not constitute an important issue for basolite C300 and F300. Methane ; Carbon dioxide ; Adsorption ; Metal-organic framework ; Environmental chemistry ; Humidity ; Chemistry ; Chemical engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Coal Properties and Utilization ; Industrial Gas Emission Control
Authors: Tomasz Kostrzewa | Izabela Nowak | Agnieszka Feliczak‐Guzik | Joanna Drzeżdżon | Dagmara Jacewicz | Magdalena Górska‐Ponikowska | Alicja Kuban‐Jankowska
Source: International Journal of Nanomedicine (article, 2023-05-01)
Field: Chemistry — Inorganic Chemistry

Encapsulated Oxovanadium(IV) and Dioxovanadium(V) Complexes into Solid Lipid Nanoparticles Increase Cytotoxicity Against MDA-MB-231 Cell Line We observed that encapsulation of studied complexes into SLNs increases their cell cytotoxicity against MDA-MB-231 cell line and enhanced the effect of vincristine. Solid lipid nanoparticle ; Cytotoxicity ; Nanocarriers ; Zeta potential ; MTT assay ; Dispersity ; Viability assay ; Differential scanning calorimetry ; Materials science ; Chemistry ; Nuclear chemistry ; Cell growth ; Nanoparticle ; Biophysics ; Nanotechnology ; Apoptosis ; Biochemistry ; In vitro ; Organic chemistry ; Biology Vanadium and Halogenation Chemistry ; Polyoxometalates: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Rachel L. Hendrikse | Andrew E. Bayly | Peter K. Jimack
Source: The Journal of Chemical Physics (article, 2023-06-07)
Field: Chemistry — Organic Chemistry

Anionic surfactant solutions under shear using dissipative particle dynamics We present a dissipative particle dynamics study of surfactant solutions under shear, which allows us to investigate their rheological properties. We consider a variety of concentrations and phase structures, including micellar solutions and liquid crystal phases. It is shown that the viscosity of micellar solutions increases as a function of concentration, in agreement with what is expected from experimental data. We also show that micelles can exhibit shear-thinning behavior when a shear force is applied, which is a result of micelles breaking down into smaller aggregates. Lamellar and hexagonal phases are found to orientate under the application of shear, in agreement with experimental observations. It is normally suggested that lamellar phases under shear can exhibit a transition between orientations as the shear rate is increased, usually as a result of lower viscosity. We calculate the viscosity for different lamellar phase orientations, showing that, although the viscosity of perpendicular orientations is lower than that of parallel orientations, we do not observe a transition to the perpendicular phase at high shear rates. Finally, we show that the choice of Schmidt number has a significant impact on the results, which is important for determining the correct behavior via simulations. Dissipative particle dynamics ; Shear rate ; Lamellar structure ; Lamellar phase ; Rheology ; Shear (geology) ; Pulmonary surfactant ; Viscosity ; Liquid crystal ; Dissipative system ; Materials science ; Phase transition ; Perpendicular ; Shear thinning ; Thermodynamics ; Micelle ; Phase (matter) ; Chemistry ; Composite material ; Physics ; Organic chemistry ; Geometry ; Mathematics Surfactants and Colloidal Systems ; Block Copolymer Self-Assembly ; Material Dynamics and Properties
Authors: Ching Ching Lam | Jonathan M. Goodman
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions The selectivity in a group of oxazaborolidinium ion-catalysed reactions between aldehyde and diazo compounds cannot be explained using transition state theory. VRAI-selectivity, developed to predict the outcome of dynamically controlled reactions, can account for both the chemo- and the stereo-selectivity in these reactions, which are controlled by reaction dynamics. Subtle modifications to the substrate or catalyst substituents alter the potential energy surface, leading to changes in predominant reaction pathways and altering the barriers to the major product when reaction dynamics are considered. In addition, this study suggests an explanation for the mysterious inversion of enantioselectivity resulting from the inclusion of an <i>ortho</i><sup>i</sup>PrO group in the catalyst. Selectivity ; Ion ; Dynamics (music) ; Chemistry ; Chemical physics ; Computational chemistry ; Catalysis ; Physics ; Organic chemistry Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Asymmetric Hydrogenation and Catalysis