jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sathish Kumar Mudedla | Maisa Vuorte | Elias Veijola | Kaisa Marjamaa | Anu Koivula | Markus B. Linder | Suvi Arola | Maria Sammalkorpi
Source: Cellulose (article, 2021-03-03)
Field: Materials Science — Biomaterials

Effect of oxidation on cellulose and water structure: a molecular dynamics simulation study Abstract Enzymatic cleavage of glycocidic bonds is an important, green and biocompatible means to refine lignocellulosic biomass. Here, the effect of the resulting oxidation point defects on the structural and water interactions of crystalline cellulose {100} surface are explored using classical molecular dynamics simulations. We show that even single oxidations reduce the connections within cellulose crystal significantly, mostly via local interactions between the chains along the surface plane but also via the oxidation defects changing the structure of the crystal in direction perpendicular to the surface. Hydrogen bonding on the surface plane of cellulose is analyzed to identify onset of desorption of glucose chains, and the desorption probed. To assess the actual soluble product profile and their fractions resulting from lytic polysaccharide monooxygenase (LPMO) enzyme oxidation on real cellulose crystal samples, we employ High-Performance Anion-Exchange Chromatography with Pulsed Amperometric-Detection (HPAEC-PAD) technique. The findings demonstrate the LPMO oxidation results in soluble glucose fragments ranging from 2 to 8 glucose units in length. Additionally, significantly more oxidized oligosaccharides were released in LPMO treatment of AaltoCell than Avicel, the two studied microcrystalline cellulose species. This is likely to result from the large reactive surface area preserved in AaltoCell due to manufacturing process. Furthermore, as can be expected, the oxidation defects at the surfaces lead to the surfaces binding a larger amount of water both via direct influence by the defect but also the defect induced protrusions and fluctuations of the glucose chain. We quantify the enhancement of water interactions of cellulose crystals due to the oxidation defects, even when no desorption takes place. The molecular simulations indicate that the effect is most pronounced for the C1-acid oxidation (carboxylic acid formation) but present also for the other defects resulting from oxidation. The findings bear significance in understanding the effects of enzymatic oxidation on cellulose nanocrystals, the difference between cellulose species, and cleavage of soluble products from the cellulosic material. Cellulose ; Microcrystalline cellulose ; Molecular dynamics ; Chemical engineering ; Cellulase ; Materials science ; Desorption ; Crystal (programming language) ; Beta-glucosidase ; Hydrogen bond ; Trichoderma reesei ; Chemistry ; Adsorption ; Organic chemistry ; Molecule ; Computational chemistry Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Lignin and Wood Chemistry
Authors: Bo Jiang | Yifei Yuan | Wei Wang | Kun He | Chao Zou | Wei Chen | Yun Yang | Shun Wang | Vitaliy Yurkiv | Jun Lü
Source: Nature Communications (article, 2021-09-27)
Field: Materials Science — Materials Chemistry

Surface lattice engineering for fine-tuned spatial configuration of nanocrystals Hybrid nanocrystals combining different properties together are important multifunctional materials that underpin further development in catalysis, energy storage, et al., and they are often constructed using heterogeneous seeded growth. Their spatial configuration (shape, composition, and dimension) is primarily determined by the heterogeneous deposition process which depends on the lattice mismatch between deposited material and seed. Precise control of nanocrystals spatial configuration is crucial to applications, but suffers from the limited tunability of lattice mismatch. Here, we demonstrate that surface lattice engineering can be used to break this bottleneck. Surface lattices of various Au nanocrystal seeds are fine-tuned using this strategy regardless of their shape, size, and crystalline structure, creating adjustable lattice mismatch for subsequent growth of other metals; hence, diverse hybrid nanocrystals with fine-tuned spatial configuration can be synthesized. This study may pave a general approach for rationally designing and constructing target nanocrystals including metal, semiconductor, and oxide. Nanocrystal ; Materials science ; Nanotechnology ; Lattice (music) ; Bottleneck ; Surface engineering ; Fine-tuning ; Computer science ; Physics ZnO doping and properties ; Copper-based nanomaterials and applications ; Quantum Dots Synthesis And Properties
Authors: Shuangbin Li | John T. S. Irvine
Source: Solid State Ionics (article, 2021-02-04)
Field: Materials Science — Materials Chemistry

Non-stoichiometry, structure and properties of proton-conducting perovskite oxides Perovskite (structure) ; Stoichiometry ; Catalysis ; Materials science ; Proton ; Octahedron ; Electrochemistry ; Inorganic chemistry ; Chemical physics ; Chemistry ; Chemical engineering ; Physical chemistry ; Crystal structure ; Crystallography ; Organic chemistry ; Physics Advancements in Solid Oxide Fuel Cells ; Perovskite Materials and Applications ; Advanced battery technologies research
Authors: Daniel Bahamón | Anlu Wei | Santiago Builes | Maryam Khaleel | Lourdes F. Vega
Source: Frontiers in Chemistry (article, 2021-01-11)
Field: Chemistry — Inorganic Chemistry

Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study Different types of amine-functionalized MOF structures were analyzed in this work using molecular simulations in order to determine their potential for post-combustion carbon dioxide capture and separation. Six amine models -of different chain lengths and degree of substitution- grafted to the unsaturated metal sites of the M<sub>2</sub>(dobdc) MOF [and its expanded version, M<sub>2</sub>(dobpdc)] were evaluated, in terms of adsorption isotherms, selectivity, cyclic working capacity and regenerability. Good agreement between simulation results and available experimental data was obtained. Moreover, results show two potential structures with high cyclic working capacities if used for Temperature Swing Adsorption processes: mmen/Mg/DOBPDC and mda-Zn/DOBPDC. Among them, the -mmen functionalized structure has higher CO<sub>2</sub> uptake and better cyclability (regenerability) for the flue gas mixtures and conditions studied. Furthermore, it is shown that more amine functional groups grafted on the MOFs and/or full functionalization of the metal centers do not lead to better CO<sub>2</sub> separation capabilities due to steric hindrances. In addition, multiple alkyl groups bonded to the amino group yield a shift in the step-like adsorption isotherms in the larger pore structures, at a given temperature. Our calculations shed light on how functionalization can enhance gas adsorption <i>via</i> the cooperative chemi-physisorption mechanism of these materials, and how the materials can be tuned for desired adsorption characteristics. Adsorption ; Physisorption ; Surface modification ; Amine gas treating ; Flue gas ; Steric effects ; Chemical engineering ; Selectivity ; Chemistry ; Alkyl ; Selective adsorption ; Yield (engineering) ; Microporous material ; Metal-organic framework ; Materials science ; Organic chemistry ; Physical chemistry ; Catalysis ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Rita Carvalho Veloso | Andréa R. Souza | Joana Maia | Nuno Ramos | J. Ventura
Source: Journal of Materials Science (review, 2021-10-12)
Field: Chemistry — Inorganic Chemistry

Nanomaterials with high solar reflectance as an emerging path towards energy-efficient envelope systems: a review Nanomaterials ; Materials science ; Reflectivity ; Nanotechnology ; Dissemination ; Computer science ; Telecommunications ; Optics ; Physics Pigment Synthesis and Properties ; TiO2 Photocatalysis and Solar Cells
Authors: Rongguan Yin | Zongyu Wang | Michael R. Bockstaller | Krzysztof Matyjaszewski
Source: Polymer Chemistry (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Tuning dispersity of linear polymers and polymeric brushes grown from nanoparticles by atom transfer radical polymerization Molecular weight distribution imposes considerable influence on the properties of polymers, making it an important parameter, impacting morphology and structural behavior of polymeric materials. Dispersity ; Atom-transfer radical-polymerization ; Polymer ; Polymer chemistry ; Molar mass distribution ; Materials science ; Polymerization ; Nanoparticle ; Linear polymer ; Chemical engineering ; Radical polymerization ; Polymer science ; Nanotechnology ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Nanofabrication and Lithography Techniques
Authors: Gita Singh | Sudeshna Chandra
Source: Electrochemical Science Advances (article, 2021-12-12)
Field: Materials Science — Materials Chemistry

Unravelling the structural‐property relations of porphyrinoids with respect to photo‐ and electro‐chemical activities Abstract Porphyrins have multiple roles in living and nonliving systems because of their exceptional tunable chemical and physical properties. They are interesting macrocyclic compounds that could be modified in a number of ways. The structural diversity of porphyrinoids make them a unique choice for functional devices exhibiting photo‐ and electrochemical properties. Their properties can be modified or altered by either protonating the nitrogen atoms or by inducing charge transfer to the metal center. Structural changes induced by flattening and planar distortions, redox reactions, solvents, and porphyrin aggregations also influence the photo‐ and electro‐chemical properties of porphyrinoids. This review gives a brief explanation on the effects of structural orientation, molecular structure, and charge on the properties of porphyrinoids. The review also illustrates the correlation between the geometrical features and the photo‐ and electrochemical behavior of porphyrinoids. Porphyrin ; Electrochemistry ; Chemistry ; Flattening ; Chemical physics ; Charge (physics) ; Redox ; Computational chemistry ; Nanotechnology ; Materials science ; Photochemistry ; Organic chemistry ; Electrode ; Physical chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Porphyrin Metabolism and Disorders ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Anna Wuttig | Jeffrey S. Derrick | Matthias Loipersberger | Andrew Snider | Martin Head‐Gordon | Christopher J. Chang | F. Dean Toste
Source: Journal of the American Chemical Society (article, 2021-04-29)
Field: Chemistry — Organic Chemistry

Controlled Single-Electron Transfer via Metal–Ligand Cooperativity Drives Divergent Nickel-Electrocatalyzed Radical Pathways Electrocatalysis enables the construction of C-C bonds under mild conditions via controlled formation of carbon-centered radicals. For sequences initiated by alkyl halide reduction, coordinatively unsaturated Ni complexes commonly serve as single-electron transfer agents, giving rise to the foundational question of whether outer- or inner-sphere electron transfer oxidative addition prevails in redox mediation. Indeed, rational design of electrochemical processes requires the discrimination of these two electron transfer pathways, as they can have outsized effects on the rate of substrate bond activation and thus impact radical generation rates and downstream product selectivities. We present results from combined synthetic, electroanalytical, and computational studies that examine the mechanistic differences of single electron transfer to alkyl halides imparted by Ni metal-ligand cooperativity. Electrogenerated reduced Ni species, stabilized by delocalized spin density onto a redox-active tpyPY2Me polypyridyl ligand, activates alkyl iodides via outer-sphere electron transfer, allowing for the selective activation of alkyl iodide substrates over halogen atom donors and the controlled generation and sequestration of electrogenerated radicals. In contrast, the Ni complex possessing a redox-innocent pentapyridine congener activates the substrates in an inner-sphere fashion owning to a purely metal-localized spin, thereby activating both substrates and halogen atom donors in an indiscriminate fashion, generating a high concentration of radicals and leading to unproductive dimerization. Our data establish that controlled electron transfer via Ni-ligand cooperativity can be used to limit undesired radical recombination products and promote selective radical processes in electrochemical environments, providing a generalizable framework for designing redox mediators with distinct rate and potential requirements. Chemistry ; Electron transfer ; Cooperativity ; Alkyl ; Photochemistry ; Ligand (biochemistry) ; Redox ; Radical ; Coordination sphere ; Metal ; Inorganic chemistry ; Organic chemistry Radical Photochemical Reactions ; CO2 Reduction Techniques and Catalysts ; Catalytic C–H Functionalization Methods
Authors: Łukasz Banach | George T. Williams | John Fossey
Source: Advanced Therapeutics (article, 2021-08-15)
Field: Materials Science — Biomaterials

Insulin Delivery Using Dynamic Covalent Boronic Acid/Ester‐Controlled Release Abstract The number of people affected by diabetes mellitus increases globally year on year. Elevated blood glucose levels may result from a lack of insulin to manage these levels and can, over a prolonged period, lead to serious repercussions. Diabetes mellitus patients must monitor and control their blood‐glucose levels with invasive testing and often alongside administration of intravenous doses of insulin, which can often lead to suboptimal compliance. To mitigate these issues, “closed‐loop” insulin delivery systems are deemed to be among superior options for rapid relief from the demanding and troublesome necessity of self‐directed care. The reversible dynamic covalent chemistry of boronic acid derivatives and their competitive affinity to 1,2‐ and 1,3‐diols (such as those present in saccharides) allows for the design and preparation of responsive self‐regulated insulin delivery materials which respond to elevated and changing glucose levels. A range of meritorious and noteworthy contributions in the domain of boron‐mediated insulin delivery materials is surveyed, and providing a multidisciplinary context in the realisation of the ambitious goal of ultimately addressing the desire to furnish glucose‐responsive insulin delivery materials through innovative synthesis and rigorous testing is targetted. Insulin delivery ; Insulin ; Context (archaeology) ; Boronic acid ; Diabetes mellitus ; Closed loop ; Chemistry ; Medicine ; Type 1 diabetes ; Internal medicine ; Endocrinology ; Combinatorial chemistry ; Engineering ; Biology Electrospun Nanofibers in Biomedical Applications ; Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes
Authors: Ning Wang | Zhou Xiao Liu | Can Ding | Jiannan Zhang | Guorong Sui | Hongzhi Jia | Xiumin Gao
Source: IEEE Transactions on Industrial Electronics (article, 2021-05-26)
Field: Materials Science — Materials Chemistry

High Efficiency Thermoelectric Temperature Control System With Improved Proportional Integral Differential Algorithm Using Energy Feedback Technique This article proposes an efficient thermoelectric temperature control system based on an improved proportional integral differential (PID) algorithm in which energy feedback technology is used to enhance thermoelectric cooling. In the proposed power management system, two groups of batteries are efficiently and alternatingly charged and discharged such that the information of the circuit can be monitored in real time. The PID algorithm is improved by using the idea of a state machine to control the thermoelectric coolers (TEC) through an H-bridge circuit with pulsewidth modulation. Finally, the energy feedback circuit combined with improved synchronous switching technology is designed to recycle the energy to drive the sensor. By inputting current of 3.1 A, a wide range of temperature control from 1.437 to 60.187 °C was implemented. While targeting a temperature of 10 °C at an ambient temperature of 22 °C, the proposed temperature control system had a control time of 30.5 s, compared with 287 s when using the conventional method, with an accuracy of 0.1 °C, and an error of only ±0.35 °C. The results confirm that electric energy at a peak voltage of 1.2 V and current of 24 μA can be recovered. The proposed energy feedback system can thus improve the efficiency of energy utilization of TEC from a peripheral circuit. Thermoelectric cooling ; PID controller ; Temperature control ; Thermoelectric effect ; TEC ; Control theory (sociology) ; Energy (signal processing) ; Voltage ; Control system ; Computer science ; Electronic engineering ; Engineering ; Electrical engineering ; Control engineering ; Physics ; Control (management) Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Advanced Battery Technologies Research
Authors: Norhafezaidi Mat Saman | Mohd Hafizi Ahmad | Zolkafle Buntat
Source: IEEE Access (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

Application of Cold Plasma in Nanofillers Surface Modification for Enhancement of Insulation Characteristics of Polymer Nanocomposites: A Review Polymer nanocomposites have gained much attention among researchers due to their excellent characteristics, such as high thermal resistivity and the ability to withstand higher electrical stress. Introducing nanoparticles into the polymer matrix can further improve the insulation characteristics. However, the effectiveness of polymer nanocomposite to suppress an electrical tree, enhancing the partial discharge, and increase the breakdown strength is still a question mark due to the agglomeration issue of nanoparticles, which causing the nanoparticle to be dispersed non-uniformly within the polymer matrix. Plasma treatment is one of the methods that potentially replace conventional modification techniques such as chemical functionalization and heat treatment to improve the dispersion of nanoparticles, nanocomposite bonding, and the compatibility between polymer-nanoparticle interfaces. By altering the surface of nanoparticles using cold plasma with a glow discharge mechanism, the surface morphology of nanoparticles can be modified in terms of chemical structure, which indirectly solves the nanoparticle agglomeration. This study presents a review on the application of cold plasma in surface modification to enhance insulation characteristics of polymers nanocomposite. Various polymer hosts combined with different untreated and plasma-treated nanofillers are also reviewed. The trends on nanomaterial surface modification using the cold plasma technique based on its operating pressure to improve the dielectric properties of polymers nanocomposite are also discussed accordingly. Surface modification ; Materials science ; Nanocomposite ; Polymer ; Nanoparticle ; Polymer nanocomposite ; Composite material ; Nanomaterials ; Partial discharge ; Dielectric ; Economies of agglomeration ; Nanotechnology ; Chemical engineering ; Optoelectronics High voltage insulation and dielectric phenomena ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Wenxiang Liu | Yang Zhu | Yongqiang Wu | Cen Chen | Yang Hong | Yanan Yue | Jingchao Zhang | Bo Hou
Source: Catalysts (article, 2021-09-19)
Field: Materials Science — Materials Chemistry

Molecular Dynamics and Machine Learning in Catalysts Given the importance of catalysts in the chemical industry, they have been extensively investigated by experimental and numerical methods. With the development of computational algorithms and computer hardware, large-scale simulations have enabled influential studies with more atomic details reflecting microscopic mechanisms. This review provides a comprehensive summary of recent developments in molecular dynamics, including ab initio molecular dynamics and reaction force-field molecular dynamics. Recent research on both approaches to catalyst calculations is reviewed, including growth, dehydrogenation, hydrogenation, oxidation reactions, bias, and recombination of carbon materials that can guide catalyst calculations. Machine learning has attracted increasing interest in recent years, and its combination with the field of catalysts has inspired promising development approaches. Its applications in machine learning potential, catalyst design, performance prediction, structure optimization, and classification have been summarized in detail. This review hopes to shed light and perspective on ML approaches in catalysts. Dehydrogenation ; Molecular dynamics ; Catalysis ; Computer science ; Biochemical engineering ; Ab initio ; Nanotechnology ; Field (mathematics) ; Artificial intelligence ; Machine learning ; Materials science ; Computational chemistry ; Chemistry ; Engineering ; Mathematics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Arthur A. B. Pessa | Rafael S. Zola | Matjaž Perc | Haroldo V. Ribeiro
Source: Chaos Solitons & Fractals (article, 2021-12-03)
Field: Materials Science — Materials Chemistry

Determining liquid crystal properties with ordinal networks and machine learning Mesophase ; Representation (politics) ; Computer science ; Scalability ; Liquid crystal ; Simple (philosophy) ; Artificial intelligence ; Machine learning ; Granularity ; Materials science ; Theoretical computer science ; Biological system ; Data mining Machine Learning in Materials Science ; Molecular spectroscopy and chirality ; Protein Structure and Dynamics
Authors: Chenru Duan | Shuxin Chen | Michael G. Taylor | Fang Liu | Heather J. Kulik
Source: Chemical Science (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles Virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a single density functional approximation (DFA). Nevertheless, properties evaluated with different DFAs can be expected to disagree for cases with challenging electronic structure (<i>e.g.</i>, open-shell transition-metal complexes, TMCs) for which rapid screening is most needed and accurate benchmarks are often unavailable. To quantify the effect of DFA bias, we introduce an approach to rapidly obtain property predictions from 23 representative DFAs spanning multiple families, "rungs" (<i>e.g.</i>, semi-local to double hybrid) and basis sets on over 2000 TMCs. Although computed property values (<i>e.g.</i>, spin state splitting and frontier orbital gap) differ by DFA, high linear correlations persist across all DFAs. We train independent ML models for each DFA and observe convergent trends in feature importance, providing DFA-invariant, universal design rules. We devise a strategy to train artificial neural network (ANN) models informed by all 23 DFAs and use them to predict properties (<i>e.g.</i>, spin-splitting energy) of over 187k TMCs. By requiring consensus of the ANN-predicted DFA properties, we improve correspondence of computational lead compounds with literature-mined, experimental compounds over the typically employed single-DFA approach. Path (computing) ; Computer science ; Artificial intelligence ; Machine learning ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Catalysis and Oxidation Reactions