jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Flavian Stavarache | Azahara Luna‐Triguero | Sofı́a Calero | José Manuel Vicent‐Luna
Source: arXiv (Cornell University) (preprint, 2023-10-24)
Field: Chemistry — Inorganic Chemistry

Adapted Thermodynamical Model for the Prediction of Adsorption in Nanoporous Materials In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential components. Those are linked to physicochemical properties of the adsorbates, such as the vapor saturation pressure and density in the adsorbed state. To conduct this analysis, we obtain adsorption isotherms for several metal-organic frameworks, encompassing a range of pore sizes, shapes, and chemical compositions. We then apply and evaluate multiple combinations of models for saturation pressure and density. After the evaluation of the method, we propose a working thermodynamic model for computing adsorption isotherms, which entails using the critical isochore as an approximation of the saturation pressure above the critical point and applying Hauer's method with a universal thermal expansion coefficient for density in the adsorbed state. This framework is applicable not only to simulated isotherms but also to experimental data from the literature for various molecules and structures, demonstrating robust predictive capabilities and high transferability. Our method showcases superior performance in terms of accuracy, generalizability, and simplicity compared to existing methods currently in use. For the first time, a method starting from a single adsorption curve and based on physically interpretable parameters can predict adsorption properties across a wide range of operating conditions. Adsorption ; Nanoporous ; Saturation (graph theory) ; Thermodynamics ; Vapor pressure ; Generalizability theory ; Porosity ; Materials science ; Porous medium ; Transferability ; Computer science ; Chemistry ; Mathematics ; Physical chemistry ; Nanotechnology ; Physics ; Machine learning Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Catalytic Processes in Materials Science
Authors: Gokulnath Ganesan | Markus Hackl | Shishir P. S. Chundawat
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-10-21)
Field: Materials Science — Biomaterials

Characterizing the Cellulose Binding Interactions of Type-A Carbohydrate-Binding Modules using Acoustic Force Spectroscopy Abstract A critical understanding of carbohydrate binding modules (CBMs) is vital for the manipulation of a variety of biological functions they support, including biomass deconstruction, polysaccharide biosynthesis, pathogen defence, and plant development. The unbinding characteristics of CBMs from a polysaccharide substrate surface can be studied using rupture force measurements since it enables a quantitative inference of binding properties through the application of dynamic force spectroscopy (DFS) theory. With the increase in usage of CBMs for diverse applications, it is important to engineer and characterize CBMs that have desired sets of interactions with various carbohydrate substrates. However, though the effect of mutations in the binding motif residues is known to influence CBM binding affinity, its effect on the rupture forces is still not well quantified. This is primarily due to the low experimental throughput of most single-molecule DFS techniques available to characterize the force-induced dissociation of protein-ligand interactions. Here, we have determined the rupture forces of microscopic beads functionalized with various wild-type and mutant CBMs using a highly multiplexed DFS technique called Acoustic Force Spectroscopy (AFS). We have characterized the acoustic force-induced dissociation of specifically two type A CBMs (i.e., CBM3a and CBM64) and relevant seven binding motif targeting CBM mutants unbinding from a nanocellulose surface, over a broad range of DFS loading rates (i.e., 0.1 pN/s to 100 pN/s). Our analysis of the rupture force DFS data yields apparent CBM-cellulose bond interaction parameters, which enables a quantitative comparison of the effect of corresponding mutations on cellulose-CBM binding interactions that compares favorably with results from classical bulk ensemble based binding assays. In summary, detailed insights into the rupturing mechanism of multi-CBM fused domains provides motivation for usage of specific constructs for industrial biotechnological applications. Force spectroscopy ; Nanocellulose ; Carbohydrate-binding module ; Cellulose ; Chemistry ; Mutant ; Molecule ; Dissociation (chemistry) ; Polysaccharide ; Biophysics ; Nanotechnology ; Materials science ; Biochemistry ; Organic chemistry ; Biology Advanced Cellulose Research Studies ; Bacteriophages and microbial interactions ; Skin and Cellular Biology Research
Authors: IJSREM JOURNAL
Source: INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT (article, 2023-08-05)
Field: Materials Science — Biomaterials

Advancements in Polyhydroxyalkanoates (PHA) Production via Fermentation Polyhydroxyalkanoates (PHA) have emerged as promising biopolymers due to their biodegradability and potential to replace conventional plastics. This review paper provides an overview of PHA production through fermentation, with a specific focus on utilizing whey as a cost-effective substrate. The paper highlights the importance of microorganism selection, whey pre-treatment requirements, recycling waste streams, PHA purification techniques, and the influence of PHA monomer composition on product properties. By addressing these key aspects, this review aims to contribute to the development of economically viable and environmentally friendly PHA production processes Polyhydroxyalkanoates ; Biochemical engineering ; Environmentally friendly ; Production (economics) ; Fermentation ; Biodegradation ; Waste management ; Biotechnology ; Pulp and paper industry ; Chemistry ; Food science ; Engineering ; Bacteria ; Biology ; Organic chemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Recycling and Waste Management Techniques
Authors: Valeriy V. Ginzburg | Oleg Gendelman | Alessio Zaccone
Source: arXiv (Cornell University) (preprint, 2023-11-15)
Field: Materials Science — Materials Chemistry

Unified physical framework for stretched-exponential, compressed-exponential, and logarithmic relaxation phenomena in glassy polymers We develop a simple yet comprehensive nonlinear model to describe relaxation phenomena in amorphous glass-formers near the glass transition temperature. The model is based on the two-state, two-(time)scale (TS2) framework, and describes the isothermal relaxation of specific volume, enthalpy, or shear stress via a simple first-order nonlinear differential equation (the Trachenko-Zaccone [TZ] equation) for local cooperative events. These nonlinear dynamics of cooperatively rearranging regions (CRR) naturally arise from the TS2 framework. We demonstrate that the solutions of the TZ equation comprehensively encompass the Debye exponential relaxation, the Kohlrausch-Williams-Watts (KWW) stretched and compressed relaxations, and the Guiu-Pratt logarithmic relaxation. Furthermore, for the case of stress relaxation modeling, our model recovers, as one of its limits, the Eyring law for plastic flow, where the Eyring activation volume is related to thermodynamic parameters of the material. Using the example of polystyrene (PS), we demonstrate how our model successfully describes the Kovacs "asymmetry of approach" specific volume and enthalpy experiments, as well as the stress relaxation. Other potential applications of the model, including the dielectric relaxation, are also discussed. The presented approach disentangles the physical origins of different relaxation laws within a single general framework based on the underlying physics. Relaxation (psychology) ; Exponential function ; Nonlinear system ; Statistical physics ; Enthalpy ; Logarithm ; Thermodynamics ; Glass transition ; Amorphous solid ; Cole–Cole equation ; Stress relaxation ; Isothermal process ; Materials science ; Dielectric ; Physics ; Chemistry ; Mathematics ; Polymer ; Mathematical analysis ; Nuclear magnetic resonance Material Dynamics and Properties ; Polymer crystallization and properties ; Glass properties and applications
Authors: Igor S. Yakimov | А. Н. Залога | P. S. Dubinin | С. Д. Кирик | A. S. Samoilo | Oksana E. Bezrukovа | M.V. Noskov | Д. В. Хлыстов | A.V. Rukosuev | Polyus Krasnoyarsk JSC, Krasnoyarsk, Russia
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

AUTOMATED SYSTEM FOR X-RAY PHASE ANALYSIS OF THE MINERAL-PHASE COMPOSITION OF ORES AND TECHNOLOGICAL PRODUCTS The properties of complex ores that determine the technologies for their processing are inherent in the minerals and their compositions, rather than individual chemical elements. Therefore, conventional production control based solely on the chemical composition cannot fully determine the quality and technological properties of ores and enrichment products. In recent years, the use of automated X-ray diffraction quantitative phase analysis (XRD QPA) using the full-profile Rietveld method [1] has been intensively developed in global practice for controlling the mineral composition. The essence of the method is to model the diffraction pattern of the sample measured on a diffractometer with calculated diffraction patterns of its phases, which are computed from the atomic-crystalline structures of minerals. This refines the lattice parameters, peak profile of the diffraction peaks of phases, textures, and possibly the crystal structure parameters of the main phases of the sample. This makes Rietveld QPA the most accurate of the existing methods. However, the Rietveld QPA method is effective only when the qualitative mineral composition of ores and products is known and stable, and even partial changes in samples lead to errors. This impedes the development of automation of Rietveld XRD QPA in cases of significantly variable mineral composition. Diffractometer ; Rietveld refinement ; Diffraction ; Chemical composition ; Mineral ; X-ray crystallography ; Powder diffraction ; Materials science ; Phase (matter) ; Mineral processing ; Mineralogy ; Lattice constant ; Analytical Chemistry (journal) ; Crystal structure ; Chemistry ; Crystallography ; Metallurgy ; Optics ; Physics X-ray Diffraction in Crystallography ; Metal Extraction and Bioleaching ; Iron and Steelmaking Processes
Authors: Wenhao Fu | Xin Dai | King Wai Chiu | Vince St. Dollente Mesias | Hongni Zhu | Wei Liu | Jinqing Huang
Source: Research Square (preprint, 2023-01-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Real-time controlling a single DNA in hotspot for back-and-forth programmable site-specified SERS characterizations in solution Abstract Surface-enhanced Raman spectroscopy (SERS) is a powerful tool for single-molecule studies. However, it is challenging to characterize biomacromolecules with conformational complexity in solutions, concerning its credibility, sensitivity, repeatability, and accuracy, due to the limited molecular control of existing single-molecule SERS platforms. Here, we integrate dual-trap optical tweezers and nanoparticle-deposited nanostages with a typical Raman spectro-microscope to correlate single-molecule manipulations and molecular site-specified SERS characterizations. A single drug-bound DNA is stretched at sub-nanometer precision, while its specified site is placed into an inter-particle hotspot under spatial and temporal control. It allows back-and-forth translocations of the single drug-bound DNA through hotspot in a programmable manner, generating the real-time SERS readouts correlative to the specified DNA sites for re-examining the same single molecule multiple times. Hence, it utilizes the extra molecular controllability to minimize errors in direct single-molecule spatial SERS characterizations of biomacromolecules in solutions, providing implications for molecular interactions, encryption, and sequencing. Hotspot (geology) ; Computer science ; Nanotechnology ; Real-time computing ; Biological system ; Computer hardware ; Materials science ; Physics ; Biology ; Geophysics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Adam M. Wawro | Takahiro Muraoka | Wijak Yospanya | Mayu Kawame | Yudai NAKAGAWA | Mihoko Ui | Paweł M. Antonik | Peter B. Crowley | Kouhei Tsumoto | Kazushi Kinbara
Source: ChemRxiv (preprint, 2023-02-09)
Field: Materials Science — Biomaterials

Amphiphilic structured PEG derivatives suppressing protein thermal aggregation at extremely low molecular ratio Amphiphilic structured PEG derivatives consisting of octa(ethylene glycol) chains connected with aromatic vertices inhibited the thermally-induced lysozyme aggregation even when present at below 0.1 mM concentration. This concentration range is close to a 1:1 molar ratio with the additive and lysozyme, and was completely inaccessible for previously reported stabilizers. The possible mechanisms of the stabilizing actions revealed that the PEG-based amphiphiles do not in fact prevent aggregation at the molecular level, as assumed before, but rather prevent macroscopic precipitation of the denatured protein molecules and enable dissolution of them to the native, folded state at ambient temperature. The stabilizers do not interact with properly folded native lysozyme and therefore do not affect its natural catalytic properties, indicating a potential for practical use in protein-based therapeutics. Lysozyme ; Amphiphile ; PEG ratio ; Ethylene glycol ; Chemistry ; Protein aggregation ; Molar ratio ; Precipitation ; Molecule ; Small molecule ; Dissolution ; Chemical engineering ; Biophysics ; Polymer chemistry ; Polymer ; Organic chemistry ; Copolymer ; Catalysis ; Biochemistry Supramolecular Self-Assembly in Materials ; Protein purification and stability ; Advanced Drug Delivery Systems
Authors: Dávid Kovács | András Deák | G. Radnóczi | Zsolt E. Horváth | Attila Sulyok | Róbert Schiller | Ottó Czömpöly | Dániel Zámbó
Source: ChemRxiv (preprint, 2023-02-28)
Field: Materials Science — Materials Chemistry

Position of Gold Dictates the Photophysical and Photocatalytic Properties of Cu2O in Cu2O/Au Multicomponent Nanoparticles Utilizing solar radiation for driving chemical reactions has been of great interest in the last decade. Although Cu2O nanocrystals as a low-cost, abundant, and tailorable photocatalyst are promising candidates to provide a platform for solar-driven applications, their photophysical properties are affected by the limited charge carrier mobility. This paper focuses on the more efficient utilization of the UV light-excited charge carriers in cuprous oxide by preparing different heterostructures with gold. While keeping the size, shape as well as overall composition of the heterostructures identical, the realization of the gold component is varied: either nanograins are created at the surface of the Cu2O nanooctahedra or nanorods are embedded in their interior. The effect of the morphology and the semiconductor-metal contact on the optical and photocatalytic properties is investigated in-detail by spectroscopy, spectrofluorometry, imaging techniques, X-ray diffractometry, and photoelectron spectroscopy extended with optical simulations and single-particle spectroscopy measurements. In terms of particle stability and photocatalytic activity, gold-decorated Cu2O nanooctahedra show superior properties. The comprehensive comparison of the multicomponent nanoparticles underlines the importance of the nanoscale design (including composition, morphology, and surface chemistry), which utilizes the photoexcited carriers in the semiconductor without injecting hot electrons from the metal. Nanorod ; Materials science ; X-ray photoelectron spectroscopy ; Photocatalysis ; Heterojunction ; Charge carrier ; Spectroscopy ; Nanoparticle ; Nanotechnology ; Semiconductor ; Chemical engineering ; Optoelectronics ; Chemistry ; Physics Copper-based nanomaterials and applications ; ZnO doping and properties ; Electronic and Structural Properties of Oxides
Authors: Qisheng Yu | Jiawei Huang | Changming Ke | Zhuang Qian | Liyang Ma | Shi Liu
Source: arXiv (Cornell University) (preprint, 2023-02-28)
Field: Materials Science — Materials Chemistry

Semiconducting nonperovskite ferroelectric oxynitride designed ab initio Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge compensation and density functional theory calculations, we discover HfO2-like mixed-anion materials, TaON and NbON, can crystallize in the polar Pca21 phase with a strong thermodynamic driving force to adopt anion ordering spontaneously. Both oxynitrides possess large remnant polarization, low switching barriers, and unconventional negative piezoelectric effect, making them promising piezoelectrics and ferroelectrics. Distinct from HfO2 that has a wide band gap, both TaON and NbON can absorb visible light and have high charge carrier mobilities, suitable for ferroelectric photovoltaic and photocatalytic applications. This new class of multifunctional nonperovskite oxynitride containing economical and environmentally benign elements offer a platform to design and optimize high-performing ferroelectric semiconductors for integrated systems. Ferroelectricity ; Materials science ; Semiconductor ; Piezoelectricity ; Optoelectronics ; Nitride ; Charge carrier ; Band gap ; Nanotechnology ; Engineering physics ; Density functional theory ; Dielectric ; Polarization (electrochemistry) ; Computational chemistry ; Chemistry ; Physical chemistry Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Goncagül Serdaroğlu
Source: DergiPark (Istanbul University) (article, 2023-06-09)
Field: Chemistry — Organic Chemistry

Terpene Derivatives: A Comprehensive Computational Insights in Drug-likeness and ADMT Properties, and DFT Study In this study, the terpene-like compounds were investigated to explore the possible reactivity tendency using DFT/B3LYP/6-311G** level and evaluation of absorption, distribution, and metabolism characteristics. The lipophilicity indexes of terpenes revealed that the T1 and T2 molecules were more lipophilic than the other molecules, whereas the T5 and T6 molecules were less lipophilic. The water solubility scores obtained from ALI and ESOL approaches indicated that T5 and T6 functionalized with the -C=O group&#039;s most soluble compounds, while T2 was the least soluble among the compounds. Regarding absorption, the T5 molecule was determined to be a promising structure among the compounds. Also, all compounds&#039; VD (L/kg) values were determined in the optimal range of 0.04-20 L/kg. The terpenes T1-T3 would exhibit a BBB Penetration at a medium level, while they would not be suitable structures for PPB %. The terpenes T4-T6 could be quite promising in distribution except for BBB Penetration. T6 structure was determined to be more suitable in terms of metabolism than the other terpenes. NBO analyses revealed that cieplak (σ→ σ*) interactions for T1-T4 would lower the stabilization energy, predicted at 7.04 kcal/mol. In contrast, the resonance (π→ π*) interaction for T5 was predicted with the energy of 20.26 kcal/mol, which was the highest contributed interaction to E(2). FMO analyses indicated that T5 (0.204 au) could prefer electron donation more than terpenes, while T4 (0.108 au) would prefer electron donation less. MEP plots implied that the surround of the oxygen atom for T3-T6 molecules would be the electron-rich region for the electrophiles, whereas the around of the double bonds of T1 and T2 would be possible sites for the electrophiles. According to the NPA approach, the atomic charge of the O1 atom of terpenes T4-T6 was predicted at -0.76279, -0.55670, and -0.55395, whereas the O28 atom&#039; charge was found to be at -0.77131, remarkable. The findings from this study are anticipated to provide invaluable insights into the relationship between electronic structure, ADM properties, and toxicity. This could potentially guide the future discovery, development, and refinement of terpene-based therapeutics. Terpene ; Drug ; Computational chemistry ; Chemistry ; Computer science ; Stereochemistry ; Pharmacology ; Biology Organic Chemistry Cycloaddition Reactions ; Chemical synthesis and pharmacological studies ; Free Radicals and Antioxidants
Authors: Nguyen Van Du | Nguyen Tu | Đỗ Quang Trung | Noy Sysavanh | Manh Trung Tran | Tong Thi Hao Tam
Source: Ministry of Science and Technology Vietnam (article, 2023-12-15)
Field: Materials Science — Materials Chemistry

Effects of the wheel rotation speed during the melt-spinning process on the structural morphology and the thermoelectric properties of Ti0.5Zr0.5NiSn alloy Half-Heusler alloys based on (Ti, Hf, Zr)NiSn possess excellent mechanical and chemical properties as well as high thermal stability, making them promising materials for high-performance thermoelectric (TE) power generators. However, the high cost of Hf limits its use in these alloys. Therefore, Hf-free (Ti, Zr)NiSn alloys synthesised using a rapid process offer a cost-effective approach to reducing product costs. In this study, we employed the fast synthesis melt-spinning (MS) method to prepare an Hf-free Ti0.5Zr0.5NiSn alloy while systematically optimising MS conditions. We found that by varying the rotation speed of the copper wheel in the MS system from 1000 to 4000 rpm, a marked change in the structural morphology of the melt-spun ribbons occurred. Grain growth during the spark plasma sintering process significantly affected TE properties of the bulk Ti0.5Zr0.5NiSn alloy depending on the structural morphology. As a result, a maximum ZT of ~1.1 at 823 K was achieved for a wheel rotation speed of 3000 rpm, which is comparable to ZT values obtained from the (Ti, Hf, Zr)NiSn-based half-Heusler alloys prepared by other methods. Materials science ; Alloy ; Spark plasma sintering ; Melt spinning ; Thermoelectric effect ; Spinning ; Rotational speed ; Metallurgy ; Composite material ; Sintering ; Mechanical engineering Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; Chalcogenide Semiconductor Thin Films
Authors: Hidenori Tanaka
Source: Trends in Glycoscience and Glycotechnology (article, 2023-05-24)
Field: Chemistry — Organic Chemistry

Development of a Synthetic Strategy for Gangliosides Using the Unique Chemical Structure of Sialic Acid Gangliosides are the components of lipid rafts involved in several biological events such as signal transduction. The synthesis of structurally well-defined gangliosides is necessary in order to elucidate the formation mechanisms and functions of lipid rafts at the molecular level. However, previous methods to achieve stereocontrol in glycosidic bond formation of sialic acid have shown that it is substrate-dependent. Therefore, the chemical synthesis of gangliosides and their glycans remains a challenging task in carbohydrate chemistry. This review presents the development of a 1,5-lactam synthetic strategy for gangliosides. Glycosidic bond ; Sialic acid ; Lipid raft ; Glycan ; Biochemistry ; Chemistry ; Ganglioside ; Carbohydrate conformation ; Signal transduction ; Chemical synthesis ; Polysaccharide ; Glycoprotein ; In vitro ; Enzyme Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Chemical Synthesis and Analysis