jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: H. Cruz‐Martínez | H. Rojas‐Chávez | Lidia Santiago‐Silva | L. López‐Sosa | Patrizia Calaminici
Source: Journal of Computational Chemistry (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

Metal Dimers‐Doped h‐<scp>BN</scp> Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An <scp>ADFT</scp> Study Toxic gases monitoring and detection are fundamental to lessening public health problems. Therefore, in this work, to explore emergent sensor materials, 3d-metal dimers-doped hexagonal boron nitride (h-BN) structures were investigated employing auxiliary density functional theory (ADFT) as novel CO and NO gas sensors. Firstly, the stabilities of Co<sub>2</sub>, Ni<sub>2</sub>, and Cu<sub>2</sub> dimers deposited on defective h-BN were determined. Then, sensitivities of 3d-metal dimers-doped h-BN structures towards the NO and CO gases were investigated. It was found that the interaction energies of these 3d-metal dimers embedded on defective h-BN are higher than those deposited on pristine h-BN structure, which indicates that the 3d-metal dimers exhibit good stability on defective h-BN. Moreover, this work demonstrated that the CO and NO adsorption energies on 3d-metal dimers-doped h-BN structures are higher than those computed in the literature for pristine h-BN structure. Consequently, the here considered 3d-metal dimers-doped h-BN structures can be good candidates for toxic CO and NO gas detection. Metal ; Doping ; Hexagonal boron nitride ; Density functional theory ; Materials science ; Adsorption ; Boron nitride ; Nitride ; Chemistry ; Nanotechnology ; Physical chemistry ; Computational chemistry ; Optoelectronics Boron and Carbon Nanomaterials Research ; Graphene research and applications ; 2D Materials and Applications
Authors: John E. Estela‐García | Paula Hohoff | Tim A. Osswald
Source: Physics of Fluids (article, 2025-03-01)
Field: Materials Science — Polymers and Plastics

Processing behavior evolution of recycled polypropylene: An integrated experimental and Computer-Aided engineering simulation study Polypropylene (PP) comprises 21% of global plastics production and 18% of plastics waste, yet less than 1% of solid-waste PP is recycled in the United States (U.S.), representing significant environmental and economic challenges. Mechanical recycling, the most prevalent recycling method, subject's materials to thermomechanical stresses, which typically degrade polymer properties, affecting the quality of polymer products. This study replicates the impact of mechanical recycling through multiple extrusion cycles to examine the effects on PP's processing behavior. Dynamic scanning calorimetry (DSC) measurements showed stable melting behavior across all processing conditions, while crystallization analysis exhibited consistent shifts in kinetic parameters. Rheological characterization demonstrated progressive viscosity reductions through successive cycles, particularly pronounced at elevated reprocessing temperatures. The integration of this experimental data into injection molding simulations showed that recycled PP maintains viable processing characteristics. Our findings establish quantitative correlations between processing history and material behavior, enabling optimization of processing parameters directly rather than relying on trial-and-error approaches. While these results reflect idealized recycling conditions with minimal contamination, they provide a framework for understanding fundamental property evolution during mechanical recycling. Physics ; Polypropylene ; Mechanical engineering ; Computational science ; Composite material ; Engineering ; Computer science Polymer crystallization and properties ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Yutaka Maruyama | H. Kojima | Nobuyuki Matubayasi
Source: Journal of Computational Chemistry (article, 2025-06-08)
Field: Materials Science — Materials Chemistry

ERmod‐OpenACC: GPU Acceleration of Solvation Free Energy Calculation With Energy‐Representation Theory ERmod-OpenACC is a GPU-accelerated implementation of a calculation package for the solvation free energy. In the implementation, the most computationally intensive processes-the calculation of the pair energies and the construction of the correlation function-have been optimized for GPUs. ERmod-OpenACC also supports single precision to maximize performance on RTX series GPUs, which are commonly used in molecular dynamics simulations. A common problem with OpenACC is data transfer between the CPU and GPU. By minimizing data transfer, the package's performance has been significantly improved. Compared to a single Xeon core (3.1 GHz), ERmod-OpenACC achieves a speedup of up to approximately <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mn>16</mml:mn> <mml:mo>.</mml:mo> <mml:mn>5</mml:mn> <mml:mo>×</mml:mo></mml:mrow> <mml:annotation>$$ 16.5\times $$</mml:annotation></mml:semantics> </mml:math> when running on RTX 4080 SUPER. The package also supports multiple GPUs via MPI, achieving a speedup of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mn>2</mml:mn> <mml:mo>×</mml:mo></mml:mrow> <mml:annotation>$$ 2\times $$</mml:annotation></mml:semantics> </mml:math> with 2 GPUs and approximately <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mn>14</mml:mn> <mml:mo>.</mml:mo> <mml:mn>5</mml:mn> <mml:mo>×</mml:mo></mml:mrow> <mml:annotation>$$ 14.5\times $$</mml:annotation></mml:semantics> </mml:math> with 16 GPUs. The only external library required to compile ERmod-ACC is NVIDIA HPC SDK. The package is available at https://github.com/drmaruyama/ermod-openacc. Acceleration ; Solvation ; Representation (politics) ; Computer science ; Energy (signal processing) ; Computational science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Advanced NMR Techniques and Applications
Authors: Muhsinul Ihsan | Ali Harris | Mukminah Mukminah | Megawati Megawati | Nining Purwati | Handa Muliasari | Bayu Priyambodo | Clive Jones | Leo Nankervis
Source: Jurnal Ilmiah Perikanan dan Kelautan (article, 2025-02-17)
Field: Materials Science — Biomaterials

The Characteristics of Chitosan Derived from Lobster Shells and its Effect on Fungi Activity and Water Stability of Lobster Pellets Graphical Abstract Highlights of Research The chitosan was successfully produced from lobster shells Panulirus homarus. The characteristics and quality of chitosan from lobster shells Panulirus homarus were observed. The anti-fungal activity of chitosan was assessed. Chitosan enhances the water stability of lobster pellets. Abstract Tropical rock lobster aquaculture is a lucrative industry that is currently limited by the lack of appropriate formulated feed. Its nocturnal, benthic feeding behavior necessitates a water-stable feed that maintains integrity under tropical marine conditions without degrading. Chitosan, a biopolymer derived from lobster (Panulirus homarus) shells, has potential applications in aquaculture as an antifungal agent and feed binder. We report on the characteristics of chitosan extracted from the exoskeleton of spiny lobsters (Panulirus homarus), including its effect on fungal activity and water stability of pellets. Chitosan was produced through three main steps: deproteination, demineralization, and deacetylation. The resulting chitosan was characterized through crude composition (AOAC methods), FTIR spectra, and scanning electron microscope (SEM), while antifungal activity was assessed through in vitro assays. Chitosan was used to coat lobster feed pellets by immersion method at different concentrations (0%, 0,5%, 1%, 1,5%, and 2%), and its impact on pellet water stability was assessed. There were three replications in fungal activity and water stability test. The yield of chitosan was 5.9 ± 0.01% of the total shell mass, with 96.99% ± 0.01 degree of deacetylation (DD). The resulting product contained 5.94 ± 0.07% moisture, 36.72 ± 0.05% ash and 2.73 ± 0.08% nitrogen. Chitosan morphology was characterized as an irregular shape with dimensions ranging from 157 to 391 µm, with a combination of striated surface textures. Increasing concentration of chitosan increased water stability of pellets up to 1.5% inclusion, while 0.5% optimized Fusarium sp. inhibition. These findings suggest that chitosan from lobster shells can be sustainably utilized to enhance feed quality, reducing fungal contamination and nutrient leaching in aquaculture systems. Chitosan ; Spiny lobster ; Homarus ; Chitin ; Pellet ; Food science ; Fishery ; Chemistry ; Pellets ; Biology ; Materials science ; Crustacean ; Ecology ; Biochemistry ; Composite material Nanocomposite Films for Food Packaging
Authors: Amandine Duparchy | Harshita Naithani | Sanyukta Ghosh | Michael Parzer | Fabian Garmroudi | Eckhard Müller | Johannes de Boor
Source: Energy Materials (article, 2025-07-10)
Field: Materials Science — Materials Chemistry

Poorer is better: towards robust, high performance Mg<sub>2</sub>(Si,Sn) thermoelectric material by avoiding excess Mg Mg2(Si,Sn)-based semiconductors constitute promising thermoelectrics (TE), in particular as n-type materials. These are usually synthesized under Mg-excess to compensate for losses of Mg during synthesis and achieve the high carrier concentration required for optimal performance. However, this usage of excess Mg leads to loosely bound Mg in the material which is easily lost during operation, leading to a fast and massive degradation of the TE performance. In this work, we introduce Mg-poor n-type Mg2(Si,Sn), avoiding excess and loosely bound Mg. We find that (i) employing relatively large nominal Mg deficiency leads nevertheless to single-phase, Mg-poor Mg2(Si,Sn) by a self-adjustment of the composition during sintering, and (ii) that despite showing a lower dopant efficiency, Sb can be employed to achieve the required optimum carrier concentration, resulting in a figure of merit of zT = 1.2 ± 0.2 at 700 K, comparable to Mg-rich samples. This is confirmed by a comparison of Mg-rich and Mg-poor samples in a single parabolic band model which reveals similar microscopic material parameters such as weighted mobility and scattering constants. Finally, we compare Mg-poor synthesized samples with initially Mg-rich ones that experienced Mg loss. Despite similar global compositions we identify grain boundary scattering to be more pronounced in Mg-depleted samples, marking one of the fundamental reasons for the performance degradation of synthesized Mg-rich synthesized samples. Overall, this work highlights the importance of grain boundaries on grain boundaries for the performance of TE materials and the successful application of thermodynamic degrees of freedom to address fundamental challenges in TE material systems while retaining promising TE performance. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Metallurgy ; Engineering physics ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties
Authors: Yaokang Lv | Nianyu Liu | C.J. Chen | Zhiwei Cai | Jianhang Li
Source: Preprints.org (preprint, 2025-05-06)
Field: Materials Science — Biomaterials

Pharmaceutical Packaging Materials and Medication Safety: A Mini-Review Pharmaceutical packaging materials play a crucial role in ensuring the safety and efficacy of medications. Common materials include glass, plastics, metals, and rubber, each with unique properties. However, risks such as migration, microbial contamination, and poor barrier performance may compromise medication safety. This review summarizes the impact of packaging materials on medication safety, discusses recent regulatory updates in China, and highlights research progress and emerging technologies like nanomaterials, green packaging materials and intelligent packaging that may offer new opportunities for pharmaceutical industry. Business ; Drug packaging ; Medicine biodegradable polymer synthesis and properties ; Effects and risks of endocrine disrupting chemicals ; Polymer Science and PVC
Authors: Sudharsanam Subramaniyam | Sudhakar Bharatan | Sasikala Muthusamy | Sinthamani Sivaprakasam
Source: Coatings (article, 2025-01-28)
Field: Materials Science — Materials Chemistry

Effects of Substrate Biasing and Sulfur Annealing on the Surface of MoS2 Thin Films and TFT In this work, we report the properties of molybdenum disulfide (MoS2) thin films deposited on the p-type silicon substrate using RF magnetron sputtering. The structural, vibrational and morphological properties of MoS2 thin films were investigated using the Raman spectroscopy, X-ray diffraction technique (XRD), atomic force microscope (AFM) and scanning electron microscope (SEM). Raman spectroscopy result showed the appearance of broad E12g and A1g Raman peaks even without DC biasing the substrate and becomes sharp and distinct when the substrate is DC biased at 60 V. Post-deposition annealing in sulfur ambient resulted in sharp and distinct Raman E12g and A1g peaks confirming the formation of MoS2 thin film and improved Mo-S bonding on the top surface. X-ray diffraction spectra of the samples validates the formation of MoS2 thin film with the appearance of [002] XRD peak, when the substrates are biased. Improved morphological effects with the reduction in nano-sized defects, advent of continuous film and low surface rms roughness value of 0.872 nm, were observed on samples deposited with substrate biasing and post sulfur annealing. A back-gated thin film transistor was fabricated with Al as source-drain contacts and MoS2 as the semiconducting channel. The fabricated transistor exhibited p-type transfer characteristics with threshold voltage of −3.8 V. As a result of annealing and ambient exposure, MoO3 fragments on the top of thinned MoS2 layer resulted in extraction of hole from MoS2, resulting in the p-type behavior in the fabricated thin film transistor. The combination of XRD analysis, Raman measurements and EDS data of the film confirmed MoO3 inclusions in the MoS2 thin film. Biasing ; Annealing (glass) ; Thin-film transistor ; Materials science ; Sulfur ; Substrate (aquarium) ; Thin film ; Optoelectronics ; Nanotechnology ; Metallurgy ; Voltage ; Electrical engineering ; Engineering ; Layer (electronics) ; Geology 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Hao Cheng | Chenglong Yang | Weicheng Xu | Ziai Deng | Ge Guan | Z. Hussain | Yi Liu | Beibei Hu | Zhendong Qin | Maozhi Ren
Source: Frontiers in Nanotechnology (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Green synthesis of carbon quantum dots from Euglena gracilis for antibacterial and bioimaging applications Introduction Carbon quantum dots (CQDs) are a promising class of zero-dimensional carbon nanomaterials (&amp;lt;10 nm) that can be synthesized from organic precursors. They have attracted intense attentions due to their high water solubility, nontoxicity, excellent biocompatibility, and strong optical properties. Microalgae offer a low-cost, renewable, and eco-friendly source of carbon for CQD synthesis. Their high carbon content, functionalization potential, and biocompatibility make them ideal precursors for producing CQDs with excellent properties and versatile applications. Methods In this study, we explored the synthesis of Euglena gracilis -derived CQDs (E-CQDs) via a one-step hydrothermal green synthesis method and investigated their potential application in bioimaging and antibacterial materials. The synthesized E-CQDs were comprehensively characterized using TEM, XRD, FTIR, XPS, and UV-vis analysis. Results The TEM images showed that E-CQDs had a spherical shape with diameters ranging from 6.5 to 10.5 nm. The XRD patterns indicated that the E-CQDs were crystalline in nature. The FTIR results suggested that E-CQDs were functionalized with C-N and N-H bonds. XPS analysis showed that the E-CQDs were mainly composed of carbon,nitrogen, oxygen and silicon. The UV-vis spectra exhibited a peak at a wavelength of 252 nm, indicating strong absorption in the ultraviolet region. The antibacterial activity test demonstrated that E-CQDs had high inhibitory activity against Escherichia coli and Staphylococcus aureus, causing damage to their cell membranes. Additionally, the bioimaging assay indicated E-CQDs possessed the capacity for bioimaging applications in cells, such as Chlorella. Discussion This work presents a green synthesis approach for microalgae-derived CQDs, overcoming some environmental drawbacks of traditional chemical methods. It validates the dual-function paradigm where a single nanomaterial can simultaneously suppress bacterial growth and enable bioimaging. Biocompatibility ; Nanomaterials ; Carbon fibers ; Antibacterial activity ; Hydrothermal synthesis ; Fourier transform infrared spectroscopy ; Carbon quantum dots ; Hydrothermal circulation Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Shengya He | Chenglin Huang | Chuanjun Li
Source: Materials (review, 2025-06-18)
Field: Materials Science — Materials Chemistry

Advances in Solidification Processing in Steady Magnetic Field As a contactless physical field, a steady magnetic field (SMF) is capable of acting on substances, which leads to changes in physical and/or chemical properties and to further influencing thermodynamic and kinetic behaviors at macroscopic, mesoscopic, and microscopic scales. The application of the SMF to material science has evolved into an important interdisciplinary field-the Electromagnetic Processing of Materials (EPM). Therein, the implementation of the SMF for the solidification of metals and alloys has been increasingly given attention. The SMF was found to regulate nucleation, crystal growth, the distribution of solutes and structure morphology during alloy solidification via various magnetic effects, such as magnetic damping, the thermoelectric magnetic effect, magnetic orientation and magnetically controlled diffusion. In this review, we briefly summarize the main SMF effects and review recent progress in magnetic field-assisted solidification processing, including nucleation, dendritic growth, solute segregation and interfacial phenomena. Finally, future perspectives regarding controlling alloys' solidification using an SMF are discussed. Magnetic field ; Materials science ; Field (mathematics) ; Mechanics ; Physics ; Mathematics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgical Processes and Thermodynamics
Authors: Kyunghyeon Lee | Ki‐Hyun Kim | Emma Vargo | Gordon S. W. Craig | Ricardo Ruiz | Paul F. Nealey
Source: MRS Communications (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Directed self-assembly of block copolymers for high-precision patterning in the era of extreme ultraviolet lithography Abstract Extreme ultraviolet (EUV) lithography enables unprecedented resolution in semiconductor patterning but faces critical challenges in developing resist materials that achieve high-precision at economically viable throughput. Directed self-assembly (DSA) of block copolymers (BCPs) offers a promising solution for pattern rectification by leveraging thermodynamically determined domain structures to decouple BCP pattern quality from the imperfect original lithographic pattern. This prospective presents an overview of recent progress on the EUV + DSA strategy, covering advances in BCP material design, processing, metrology, and pattern transfer. We highlight recent advances in high-χ BCPs with perpendicular orientation and domain spacings compatible with EUV dimensions, leveraging A- b -(B- r -C) architectures. We also discuss progress in chemical pre-pattern fabrication using both positive- and negative tone resists, along with processing strategies to minimize defects and roughness based on BCP thermodynamics and assembly kinetics. We further examine metrology platforms for characterizing the thermodynamics of BCP materials and quantifying the size and shape of BCP domains. Lastly, we review pattern transfer strategies for generating functional inorganic masks suitable for semiconductor manufacturing. Together, these advances highlight the potential of DSA to complement EUV lithography, offering a pathway to address critical challenges in achieving high-precision patterning for the semiconductor industry. Graphical Abstract Extreme ultraviolet lithography ; Lithography ; Resist ; Extreme ultraviolet ; Metrology ; Semiconductor ; Nanolithography ; Fabrication ; Wafer Block Copolymer Self-Assembly ; Advancements in Photolithography Techniques ; Nanofabrication and Lithography Techniques
Authors: Jacqueline M. Cole | David J. Gosztola | José de Jesús Velazquez-Garcia | Jeffrey R. Guest
Source: Nature Communications (article, 2025-02-11)
Field: Materials Science — Materials Chemistry

Ternary molecular switching in a single-crystal optical actuator with correlated crystal strain A growing portfolio of single-crystal optical actuators is forging a new class of photonic materials that hold prospects for quantum technologies. Ruthenium-based complexes that exhibit this phenomenon via SO<sub>2</sub>-linkage photoisomerisation are of particular interest since they display multiple metastable states, once induced by green light; yet, complete photoconversion into each SO<sub>2</sub>-isomeric state is rarely achieved. We discover a new complex, trans-[Ru(SO<sub>2</sub>)(NH<sub>3</sub>)<sub>4</sub>(4-bromopyridine)]tosylate<sub>2</sub>, that produces 100% photoconverted η<sup>1</sup>-OSO isomeric crystal structures at 90 K, which fully transition into η<sup>2</sup>-(OS)O photoisomers upon warming to 100 K, while the dark-state η<sup>1</sup>-SO<sub>2</sub> structure is wholly recovered by heating the crystal to room temperature. Crystal structures and optical-absorption profiles of each state are captured via in-situ light-induced single-crystal X-ray diffraction and optical-absorption spectroscopy. Results show that both photoisomeric species behave as optical switches, but with distinct optical properties. The photoisomerisation process causes thermally-reversible micro- and nanoscopic crystal strain, as characterised by optical microscopy and in-situ light-induced atomic-force microscopy. Materials science ; Single crystal ; Crystal (programming language) ; Ternary operation ; Spectroscopy ; Absorption (acoustics) ; Crystallography ; Optical switch ; Absorption spectroscopy ; Optoelectronics ; Chemical physics ; Optics ; Chemistry ; Physics Porphyrin and Phthalocyanine Chemistry ; Supramolecular Chemistry and Complexes ; Photochromic and Fluorescence Chemistry