jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaotong Zhang | Yuanbo Zheng | Qian Zhang | Kai Wu | Qinwei Yu | Jianming Yang
Source: Polymers (article, 2025-06-06)
Field: Materials Science — Polymers and Plastics

Simulation of the Pyrolysis Process of Cyclohexane-Containing Semi-Aromatic Polyamide Based on ReaxFF-MD Cyclohexane-containing semi-aromatic polyamides (c-SaPA) exhibit excellent comprehensive properties. Existing studies predominantly focus on synthesis and modification, while fundamental investigations into pyrolysis mechanisms remain limited, which restricts the development of advanced materials for high-performance applications such as automotive and energy systems. This study employs Reactive Force Field Molecular Dynamics (ReaxFF-MD) simulations to establish a pyrolysis model for poly(terephthaloyl-hexahydro-m-xylylenediamine) (PHXDT), systematically probing its pyrolysis kinetics and evolutionary pathways under elevated temperatures. The simulation results reveal an activation energy of 107.55 kJ/mol and a pre-exponential factor of 9.64 × 10<sup>13</sup> s<sup>-1</sup> for the pyrolysis process. The primary decomposition pathway involves three distinct stages. The first is initial backbone scission generating macromolecular fragments, followed by secondary fragmentation that preferentially occurs at short-chain hydrocarbon formation sites alongside radical recombination. Ultimately, the process progresses to deep dehydrogenation, carbonization, and heteroatom elimination through sequential reaction steps. Mechanistic analysis identifies multi-pathway pyrolysis involving carboxyl/amide bond cleavage and radical-mediated transformations (N-C-O, C-C-O, OH· and H·), yielding primary products including H<sub>2</sub>, CO, H<sub>2</sub>O, CH<sub>3</sub>N, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>. Crucially, the cyclohexane structure demonstrates preferential participation in dehydrogenation and hydrogen transfer reactions due to its conformational dynamic instability and low bond dissociation energy, significantly accelerating the rapid generation of small molecules like H<sub>2</sub>. ReaxFF ; Pyrolysis ; Dehydrogenation ; Chemistry ; Activation energy ; Amide ; Photochemistry ; Materials science ; Molecule ; Hydrogen bond ; Organic chemistry ; Catalysis Polymer crystallization and properties ; Synthesis and properties of polymers ; Carbon Nanotubes in Composites
Authors: Guo-Wang Pang | Xue Wen | Lili Zhang | Yineng Huang
Source: Nanomaterials (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

First-Principles Study of Biaxial Strain Effects on Schottky Barrier Modulation in Graphene/ZnSe Heterostructures Reducing the Schottky barrier at the metal-semiconductor interface and achieving Ohmic contact is crucial for the development of high-performance Schottky field-effect transistors. This paper investigates the stability, interface interactions, interlayer charge transfer, and types of Schottky contacts in the graphene/ZnSe heterostructure structure using first-principles methods. It employs biaxial strain as a control mechanism. The results indicate that applying compressive strain increases the barrier and band gap while maintaining n-type contact; whereas tensile strain reduces the n-type barrier to negative values, inducing Ohmic contact and decreasing the band gap. The findings of this study will provide theoretical references for the design and fabrication of field-effect transistors, photodetectors, and other optoelectronic devices. Ohmic contact ; Schottky barrier ; Heterojunction ; Fabrication ; Strain (injury) ; Schottky diode ; Metal–semiconductor junction Graphene research and applications ; 2D Materials and Applications ; Nanowire Synthesis and Applications
Authors: Héctor D Romero-Cantú | Irini Furxhi | Carla Coelho | Ilaria Zanoni | Andrea Brigliadori | Anna Luisa Costa
Source: Discover Sustainability (review, 2025-12-03)
Field: Materials Science — Materials Chemistry

Current knowledge for implementing safe and sustainable by design across the life cycle of nanosilver textiles Abstract Silver nanomaterials (AgNMs) are increasingly integrated into textiles due to their unique functionalities, such as antimicrobial, odour-resistant, and self-cleaning properties. Their widespread use, though beneficial, raises concerns about environmental and human health impacts across their entire life cycle spanning synthesis, manufacturing, use, and end-of-life. This review evaluates the scientific literature available, selected through structured keyword-based searches across major academic databases, focusing on studies relevant to AgNMs in textile applications. The analysis is framed by the 12 Green Chemistry Principles and the Safe-and-Sustainable-by-Design (SSbD) framework, a European policy initiative that promotes the integration of safety, sustainability, and functionality from early design stages. This review identifies the promising results of plant-based and enzymatic methods as safer and more sustainable options due to their reduced usage of toxic reagents and use of renewable sources. The manufacturing stage remains complex due to diverse integration methods, occupational exposure concerns, and inconsistent application of sustainability metrics. The use phase underscores environmental implications primarily from AgNM release during laundering, while direct human health risks remain comparatively low. Finally, the end-of-life stage reveals lower-than-anticipated ecological risks, largely due to effective sequestration of AgNMs in wastewater treatment sludges, although these demands a transition towards circular recovery strategies. The review highlights critical knowledge gaps in long-term environmental behaviour, exposure modelling, and standardization of performance metrics. Recommendations include expanding quantitative data collection, improving transparency in product labelling, and integrating circular recovery strategies. Advancements in SSbD frameworks, quantitative sustainability indicators, and EU-led initiatives provide actionable pathways to enhance stakeholder confidence and promote sustainable textile innovation. This work provides a comprehensive and policy-relevant synthesis to guide future research and safer innovation in nanomaterial-enabled textiles. Graphical abstract Current (fluid) ; Sustainability ; Clothing ; Product life-cycle management Nanoparticles: synthesis and applications ; Dyeing and Modifying Textile Fibers ; Polymer Nanocomposites and Properties
Authors: Xiaoke Li | Wenbo Xing | Jun Ma | Wenbin He | Yang Cao | Ansheng Li | Yapeng Xu | Wuyi Ming
Source: Journal of Food Process Engineering (review, 2025-06-01)
Field: Chemistry — Analytical Chemistry

A Critical Review on Machine Vision in Potato Production: From Cultivation to Storage ABSTRACT In this paper, a comprehensive overview was conducted on machine vision in potato cultivation, harvesting, and storage. Common weeds and diseases encountered during potato cultivation were summarized, and the advantages and disadvantages of various detection methods were compared. Additionally, methods for soil clod separation and tuber damage detection during harvesting were reviewed, along with a comparative analysis of their strengths and weaknesses. Furthermore, the defect grading and sprouting detection methods during storage were discussed. While machine vision technology shows good detection ability in potato cultivation, harvesting, and storage, further research is still needed to enhance the accuracy and adaptability of these methods, ultimately promoting the development of the potato industry. Production (economics) ; Computer science ; Agricultural engineering ; Engineering ; Economics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Potato Plant Research
Authors: Dayuan Yuan | Liuyang Zhang | Chao Li | Shengqiang Shen
Source: Processes (article, 2025-04-29)
Field: Chemistry — Spectroscopy

Atomistic Mechanism of Ion Solution Evaporation: Insights from Molecular Dynamics The study of ion solution evaporation is of paramount importance to the environment as it pertains to numerous critical domains in our lives. This research employs molecular dynamics methods to systematically investigate the influence of ion species, concentration, temperature, and the surface area-to-volume ratio on the ion solution evaporation process. Firstly, we introduce the process of molecular dynamics modeling of ion solutions, encompassing the selection of simulation parameters, the definition of potential energy functions, and the adjustment of time steps. Subsequently, we analyze the molecular dynamics simulation results from various aspects, such as atomic motion and ion concentration distribution, to elucidate the mechanisms underlying the ion solution evaporation. Finally, we summarize the significance of this study, emphasizing its potential applications in industrial production, water resource management, and ecological preservation, thereby providing a robust theoretical foundation for environmental protection and sustainable development. Mechanism (biology) ; Molecular dynamics ; Evaporation ; Chemical physics ; Materials science ; Dynamics (music) ; Ion ; Nanotechnology ; Chemistry ; Computational chemistry ; Physics ; Thermodynamics ; Organic chemistry Mass Spectrometry Techniques and Applications ; nanoparticles nucleation surface interactions ; Diamond and Carbon-based Materials Research
Authors: David Holec | Johann Grillitsch | José Marques Correia Neves | David Obersteiner | Thomas Klein
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2025-08-04)
Field: Materials Science — Materials Chemistry

Ab initio modeling of TWIP and TRIP effects in $$\beta$$-Ti alloys Abstract Transformations in bcc- $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> , hcp- $$\alpha$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>α</mml:mi> </mml:math> , and the $$\omega$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>ω</mml:mi> </mml:math> phases of Ti alloys are studied using density functional theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> -stabilization caused by alloying Si, Fe, Cr, and Mo was observed, but the most stable phase appears between the $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> and the $$\alpha$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>α</mml:mi> </mml:math> phases, corresponding to the martensitic $$\alpha ''$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msup> <mml:mi>α</mml:mi> <mml:mrow> <mml:mo>′</mml:mo> <mml:mo>′</mml:mo> </mml:mrow> </mml:msup> </mml:math> phase. Next, the $$\{112\}\langle 11\bar{1}\rangle$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mo>{</mml:mo> <mml:mn>112</mml:mn> <mml:mo>}</mml:mo> <mml:mo>⟨</mml:mo> <mml:mn>11</mml:mn> <mml:mover> <mml:mrow> <mml:mn>1</mml:mn> </mml:mrow> <mml:mrow> <mml:mo>¯</mml:mo> </mml:mrow> </mml:mover> <mml:mo>⟩</mml:mo> </mml:mrow> </mml:math> bcc twins are separated by a positive barrier, which further increases by alloying w.r.t. pure Ti. The $$\{332\}\langle 11\bar{3}\rangle$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mo>{</mml:mo> <mml:mn>332</mml:mn> <mml:mo>}</mml:mo> <mml:mo>⟨</mml:mo> <mml:mn>11</mml:mn> <mml:mover> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> <mml:mrow> <mml:mo>¯</mml:mo> </mml:mrow> </mml:mover> <mml:mo>⟩</mml:mo> </mml:mrow> </mml:math> twinning yields negative barriers for all species but Mo and Fe. This is because the transition state is structurally similar to the $$\alpha$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>α</mml:mi> </mml:math> phase, which is preferred over the $$\beta$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>β</mml:mi> </mml:math> phase for the majority of alloying elements. Lastly, the impact of alloying on twin boundary energies is discussed. These results may serve as design guidelines for novel Ti-based alloys with specific application areas. Graphical Abstract Twip ; Ab initio ; BETA (programming language) ; Materials science ; Chemistry ; Metallurgy ; Computer science ; Microstructure ; Crystal twinning Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Metal and Thin Film Mechanics
Authors: Nurul Asmak Md Lazim | Siti Hamidah Mohd Setapar
Source: Journal of Human Centered Technology (article, 2025-08-06)
Field: Materials Science — Polymers and Plastics

Extensive Review on Humidity and Moisture on Skin Device Analysis Moisture and humidity influence the skin properties, particularly in the coefficient of friction (CF). In the process of dexterous manipulation, changing in skin hydration will trigger the mechanical properties of object interface and alter the required minimum force to slip any object on the surface. The moisture level of the skin can be obtained based on two principles either the principle of capacitance or conductance. However, there are only few studies reported on the device to measure skin moisture with limited information on the device capacity. On the other hand, currently available devices in the market are mostly manual reported, and it is difficult to find a complete research study on the device prior to marketing. Other devices that are familiar in the aforementioned fields are normally established based on the lab scale standard in comparison with the developed devices, which are not for universal use. For example home-based monitoring or personal skin care routine. Not to mention, the measurement varies from image sensor and many others. Therefore, in this study, the fundamental concept of a device based on pressure sensor was discussed. The information on the quantitative skill measurement was also provided. In the last part, all the devices that are related to moisture and humidity measurement were tabulated and their performances were highlighted. Humidity ; Moisture ; Environmental science ; Meteorology ; Geography Textile materials and evaluations
Authors: Abdulmajeed Abdulkareem | Ahmed Hassoon Mageed
Source: Archiv der Pharmazie (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

Design, Synthesis, and Integrated In Silico–In Vitro Evaluation of Triazole‐Linked Benz/Imidazole‐2‐Thione/Selone Derivatives as Selective CDK1 Inhibitors for Breast Cancer Therapy Benz/imidazole-2-thione/selone-based triazoles, particularly their thione and selone analogs, are gaining attention for anticancer drug development due to their structural diversity and biological activity. However, their potential as targeted inhibitors of cancer-related proteins remains underexplored. This study reports the design, synthesis, and evaluation of novel benz/imidazole-2-thione/selone-based triazoles, focusing on cyclin-dependent kinase 1 (CDK1), a key regulator of cancer cell proliferation. The compounds were synthesized via a multistep approach involving imidazolium salt intermediates, followed by sulfur or selenium incorporation. Structural confirmation was achieved using FT-IR, NMR, and mass spectrometry. Molecular docking against CDK1, TERT, and VEGFR2 revealed strong binding affinities (-9.7 to -7.3 kcal/mol), with CDK1 selected for further in vitro study using MCF-7 breast cancer cells. Molecular dynamics (MD) simulations confirmed stable CDK1 binding for Compounds 2, 4, and 9, although Compound 9 showed conformational instability after 60 ns. ADMET profiling indicated favorable drug-likeness and permeability but highlighted metabolic liabilities and hERG inhibition risks, particularly for Compounds 4 and 9. The target prediction and pathway enrichment analyses predict that benz/imidazole-2-thione/selone-based triazoles exert their pharmacological effects primarily through the regulation of GPCR signaling pathways, likely via direct interaction with key regulators such as RGS8 and RGS4. In vitro assays demonstrated dose-dependent cytotoxicity, with Compound 4 showing the highest potency (IC<sub>50</sub> = 106.12 ± 1.03 µg/mL), followed by 9 and 2. These findings suggest that benz/imidazole-2-thione/selone-based triazoles are promising CDK1 inhibitors and support their further optimization as targeted breast cancer therapies. Cyclin-dependent kinase 1 ; hERG ; In vitro ; Breast cancer ; Docking (animal) ; Kinase ; In vitro toxicology ; Regulator ; Drug discovery ; Molecular model Click Chemistry and Applications ; Synthesis and biological activity ; Protein Degradation and Inhibitors
Authors: Nicolas Bergmann | Nicéphore Bonnet | Nicola Marzari | Karsten Reuter | Nicolas G. Hörmann
Source: ArXiv.org (preprint, 2025-05-26)
Field: Materials Science — Materials Chemistry

Machine Learning the Energetics of Electrified Solid/Liquid Interfaces We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the first-order energy change to introduced bias charges and stabilize this learning through Born effective charges. This permits the efficient extension of ML interatomic potential architectures to include finite bias effects up to second-order. Application to OH at Cu(100) rationalizes the experimentally observed pH-dependence of the preferred adsorption site in terms of a non-Nernstian charge-induced site switching. Energetics ; Leverage (statistics) ; Work (physics) ; Energy (signal processing) ; Function (biology) ; Potential energy ; Feature (linguistics) Machine Learning in Materials Science
Authors: Fatemeh Zakeri | Cory M. Widdifield
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Spectroscopy

<sup>1</sup>H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics Hydrogen magnetic shielding values from gauge including projector augmented wave (GIPAW) density functional theory (DFT) calculations, when combined with experimental solid-state <sup>1</sup>H nuclear magnetic resonance (NMR) chemical shift data collected on powdered microcrystalline organics, have been used to perform various crystal structure characterization tasks (<i>e.g.</i>, refinements, verifications, determinations). These tasks fall under the umbrella of 'NMR crystallography'. In several instances, an isotropic <sup>1</sup>H chemical shift (<i>δ</i><sub>iso</sub>) root-mean-squared deviation (RMSD) metric has been applied during these studies (including the first <i>de novo</i> crystal structure determination: M. Baias, J.-N. Dumez, P. H. Svensson, S. Schantz, G. M. Day and L. Emsley, <i>De Novo</i> Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography, <i>J. Am. Chem. Soc.</i>, 2013, <b>135</b>, 17501-17507). While it is assumed that the <sup>1</sup>H <i>δ</i><sub>iso</sub> RMSD metrics are converged, our study probes the robustness of these metrics. Specifically, we consider how the structure of the <i>δ</i><sub>iso</sub>(<sup>1</sup>H) RMSD metric varies depending on: (i) selected GIPAW DFT input parameters; (ii) the number of fitting parameters used during linear mapping; and (iii) the GIPAW DFT computational software. These <i>δ</i><sub>iso</sub>(<sup>1</sup>H) RMSD metrics were produced from a set of 24 benchmark crystal structures (428 crystallographically unique hydrogen atom environments). Interestingly, we find that the <i>δ</i><sub>iso</sub>(<sup>1</sup>H) RMSD metric structures are very robust to substantial degradation in the quality of the GIPAW DFT computations, which is unexplored in the NMR crystallography literature as prior studies focus on convergence rather than divergence. We then briefly consider the impact of our findings using the structure determination of thymol as an illustrative example and our results strongly suggest that if <i>δ</i><sub>iso</sub>(<sup>1</sup>H) RMSD metrics are being used, then the GIPAW DFT computations can be performed much more efficiently than at present. Overall, this should allow for more efficient NMR crystallography characterization tasks of important materials that contain <sup>1</sup>H nuclei, such as organic pharmaceuticals. Isotropy ; Crystallography ; Materials science ; Chemistry ; Computational chemistry ; Physics ; Optics Molecular spectroscopy and chirality ; Advanced NMR Techniques and Applications ; Various Chemistry Research Topics
Authors: Poulami Saha | Elamathi Natarajan
Source: ChemRxiv (preprint, 2025-05-22)
Field: Chemistry — Organic Chemistry

Discovery and In Silico Evaluation of Novel Triazole–Naphthalene Derivatives Targeting Phosphorylated Tau for Alzheimer’s Disease: Molecular Docking and ADMET Profiling. Alzheimer’s disease (AD) is a complex and progressive neurodegenerative disorder characterized by memory loss, cognitive decline, and neuronal death. A defining pathological hallmark of AD is the formation of intracellular neurofibrillary tangles composed of hyperphosphorylated tau protein. Inhibiting the aggregation of this abnormal form of tau has emerged as a promising strategy for disease-modifying therapy. In this study, we designed a novel molecular scaffold combining 1,2,4-triazole and naphthalene moieties (TND), and developed ten structurally diverse derivatives (TND-1 to TND-10) by functionalizing various positions with electron-withdrawing and electron-donating substituents. These compounds were evaluated for their binding affinity against phosphorylated tau protein (PDB ID: 6HRF) using AutoDock Vina and further assessed for pharmacokinetic profiles using SwissADME. Docking scores ranged from −7.8 to −9.1 kcal/mol, indicating good binding potential. The top three compounds, TND-4, TND-6, and TND-9, demonstrated strong hydrogen bonding and π–π interactions with key active-site residues of the tau protein. ADMET predictions showed that most derivatives had favorable CNS penetration, high gastrointestinal absorption, and satisfied Lipinski’s rule of five, suggesting drug-likeness. These findings highlight the therapeutic promise of triazole–naphthalene derivatives in targeting tau pathology in AD. This study lays the groundwork for further lead optimization and experimental validation of these virtual candidates in future anti-Alzheimer’s drug discovery efforts. In silico ; Docking (animal) ; Computational biology ; Profiling (computer programming) ; Chemistry ; Drug discovery ; Triazole ; Combinatorial chemistry ; Biology ; Computer science ; Biochemistry ; Medicine ; Organic chemistry Click Chemistry and Applications ; Synthesis of Tetrazole Derivatives ; Advanced Breast Cancer Therapies