jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qian Chen | Chenghua Sun | Xinjie Wang | Lixuan Wang | Guoqiang Hao | Jisong Hu | Rui Zhang | Qingguo Xu
Source: Research Square (preprint, 2025-11-20)
Field: Materials Science — Materials Chemistry

Electric-Field Engineering and SISSO Prediction of Schottky Barrier Heights Heterojunction ; Electric field ; Schottky barrier ; Transferability ; Lattice (music) ; Schottky diode ; RADIUS ; Independence (probability theory) 2D Materials and Applications ; Machine Learning in Materials Science ; Graphene research and applications
Authors: Joshua Osaretin Onaifo | Godfrey Osatohamwan Otabor | Gregory Esosa Onaiwu | Philip idemudia Edogun | Ikhazuagbe Hilary Ifijen
Source:  (article, 2025-01-03)
Field: Materials Science — Polymers and Plastics

Polyurethane Foam: Production Processes and Advanced Material Characterization Polyurethane foam was synthesized using polyether polyol and water-based blowing agents, with the inclusion of a flame retardant and silicone surfactant to enhance its performance and durability. The foam's mechanical and thermal properties were systematically characterized, focusing on density, indentation force deflection (IFD), tensile strength, elongation at break, compression set, resilience, and fatigue resistance. Testing was conducted following ASTM standards to ensure reliability and comparability. The foam exhibited a density of 71.40 ± 2.50 kg/m³, an IFD of 6.90 ± 1.25 N at 25% deflection, tensile strength of 0.22 ± 0.03 MPa, elongation at break of 69.00 ± 5.00%, compression set of 11.30 ± 1.50%, and resilience of 65.00 ± 5.50%. Dynamic and static fatigue tests confirmed minimal degradation under cyclic and sustained loading, demonstrating its robustness. While its tensile strength and elongation at break were slightly lower than standard polyurethane foams, its other properties, including thermal insulation and durability, aligned well with industry requirements. This study highlights the foam's potential for applications in bedding, automotive, and insulation materials due to its balance of mechanical performance and long-term durability. Future research should optimise mechanical properties and explore sustainable formulation components to enhance its environmental profile while maintaining its commercial viability. Polyurethane ; Characterization (materials science) ; Production (economics) ; Materials science ; Process engineering ; Composite material ; Nanotechnology ; Engineering Polymer composites and self-healing
Authors: Lorenzo Soprani | Andrea Giunchi | Marco Bardini | Quintin N. Meier | Gabriele D’Avino
Source: Journal of Chemical Theory and Computation (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Accurate and Efficient Phonon Calculations in Molecular Crystals via Minimal Molecular Displacements Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the accurate first-principles calculation of solid-state vibrations (i.e. phonons) stands as a major computational challenge in molecular crystals characterized by many atoms in the unit cell and by weak intermolecular interactions. Here, we propose a formulation of harmonic lattice dynamics based on a natural basis of molecular coordinates consisting of rigid-body displacements and intramolecular vibrations. This enables a sensible minimal molecular displacement approximation for the calculation of the dynamical matrix, combining isolated molecule calculations with only a small number of expensive crystal supercell calculations, ultimately reducing the computational cost by up to a factor of 10. The comparison with reference calculations demonstrates the quantitative accuracy of our method, especially for the challenging and dispersive low-frequency region for which it is designed. Our method provides an excellent description of the thermodynamic properties and offers a privileged molecular-level insight into the complex phonon band structure of molecular materials. Phonon ; Molecular dynamics ; Computer science ; Materials science ; Physics ; Molecular physics ; Chemistry ; Computational chemistry ; Condensed matter physics Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research ; Organic and Molecular Conductors Research
Authors: Mamoona Jillani | Nur Hidayah Tahang | Nur Amira Mohd Yusuf | Suhaila Sapari | Yee Shi Wee | Fazira Ilyana Abdul Razak
Source: Malaysian Journal of Fundamental and Applied Sciences (article, 2025-11-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Investigating the Effect of Ligand Conjugation or Substituent in Ruthenium Complexes for Nonlinear Optical Application Different nonlinear optic (NLO) properties can be achieved by incorporating various π-conjugated substituents with benzene and naphthalene in ruthenium complexes. To assess the NLO characteristics, a combination of experimental and computational approaches was employed to validate the gathered data. This research involved the synthesis of eight compounds, specifically four distinct diaminophosphine ligands (L1-L2) and their corresponding complexes (C1-C4). The synthesis process yielded a percentage range of 36-69%, and the compounds were subsequently characterized using techniques such as Fourier transform infrared spectroscopy (FTIR), 1H and 31P nuclear magnetic resonance (NMR), as well as ultraviolet-visible (UV-vis) spectroscopy. The experimental results were then compared to the theoretical calculations of FTIR, NMR, and UV-Vis spectroscopy to ensure data validation. In the computational aspect of the study, density functional theory (DFT) based on the B3LYP/6-31G(d,p) level was employed to investigate the NLO properties. The DFT method successfully optimized the geometry of the studied compounds with a deviation error ranging from 0.53% to 4.39% in terms of bond lengths and bond angles. By calculating the first hyperpolarizability, βtot, at 1064 nm, it was determined that C3 exhibited a strong NLO property (6748.34 x 10-30 esu) according to the DFT analysis. This high NLO property can be attributed to the presence of an amine group, which acts as a potent electron-donating group (EDG). Furthermore, the calculation of the lowest HOMO-LUMO energy gap for C3 supported these findings and indicated its suitability as a prime candidate for NLO applications. Ruthenium ; Substituent ; Density functional theory ; Spectroscopy ; Fourier transform infrared spectroscopy ; Resonance (particle physics) ; Ligand (biochemistry) ; Amine gas treating ; Benzene Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Metal complexes synthesis and properties
Authors: Paul L. A. Popelier | Bienfait Kabuyaya Isamura | Olivia Aten | Mo Nosratjoo
Source: Research Square (preprint, 2025-08-12)
Field: Materials Science — Materials Chemistry

Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature Robustness (evolution) ; Statistical physics ; Molecular dynamics ; Computer science ; Gaussian ; Physics ; Nanotechnology ; Materials science ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Nhat Huy Chu | Trung Quang Nguyen | Nguyễn Tiến Đạt | Anh Le Tuan Hoang | Thinh Truong Vu | Ngoc B. Nguyen | Anh Le | Minh Thi Nguyen | Trương Ngọc Minh
Source: Preprints.org (preprint, 2025-06-09)
Field: Materials Science — Biomaterials

Polylactic Acid Manufacturing Technologies: Toward Standardized Production and Policy Frameworks for National Bioplastic Adoption – A Case Study in Vietnam Polylactic acid (PLA) is a biodegradable polymer synthesized from renewable feedstocks such as corn starch, sugarcane, and cassava, presenting a sustainable alternative to conventional petroleum-based plastics worldwide. Global plastic pollution, particularly from single-use plastics, has driven increasing interest in PLA, with national policies and international initiatives aiming to reduce plastic waste and greenhouse gas emissions. PLA production offers notable environmental benefits, including 25–55% lower energy consumption and up to 70% fewer greenhouse gas emissions compared to traditional plastics. Despite these advantages, PLA faces technical challenges such as low thermal stability (~60°C), brittleness, and limited gas barrier properties. Recent innovations—such as nanofiller incorporation and stereocomplex PLA with enhanced thermal resistance exceeding 230°C—have addressed many of these limitations. The global PLA production capacity reached approximately 1 million metric tons per year and is projected to exceed 3 million tons by 2030, driven by advances in cost-effective raw materials, enzymatic recycling technologies, and hybrid bioplastic systems. This review systematically explores the current status, technological challenges, and strategic policy measures supporting PLA adoption globally, emphasizing the importance of innovation, circular economy approaches, and multi-stakeholder collaboration to realize PLA’s full potential as a cornerstone of sustainable material development. Bioplastic ; Polylactic acid ; Production (economics) ; Business ; Engineering ; Waste management ; Chemistry ; Economics biodegradable polymer synthesis and properties
Authors: Yahong Wang | Ziang Xu | Xiangying Jin | Bo Zhao | Wenchao Jia | Danping Xie
Source: Communications Materials (article, 2025-11-19)
Field: Chemistry — Electrochemistry

Antifouling bismuth composite for robust electrochemical detection of heavy metals in complex matrices Electrochemical detection of heavy metals in complex matrices, such as biofluids, food, and water, using bismuth-based composites allows for point-of-care diagnostics in healthcare, food safety, and environmental monitoring. However, challenges remain in commercialization, particularly due to electrode fouling and sensitivity loss. This study introduces a robust antifouling coating consisting of a 3D porous cross-linked bovine serum albumin (BSA) matrix and 2D g-C3N4, supported by conductive bismuth tungstate. This composite effectively prevents nonspecific interactions, enhances electron transfer, and maintains 90% of the signal after one month in untreated human plasma, serum, and wastewater. It enables sensitive and multiplexed detection of heavy metals in plasma, serum, and water, providing a simple, stable, and efficient solution for the development of electrochemical sensors. Electrode fouling is a liming factor for the electrochemical detection of heavy metals in complex matrices. Here, an antifouling composite coating based on bovine serum albumin, 2D g-C3N4 and bismuth tungstate maintains 90% signal after one month in untreated human plasma, serum and wastewater. Biofouling ; Bismuth ; Fouling ; Composite number ; Electrode ; Coating ; Bovine serum albumin Electrochemical Analysis and Applications ; Heavy metals in environment ; Advanced biosensing and bioanalysis techniques
Authors: Kuoran Xing | Qiang Wang | Glebert Cañete Dadol | Yinglu Chen | Narattam Sikdar | Zhe Wu | Jacqueline S. J. Tan | David Tai Leong
Source: Food Quality and Safety (article, 2025-10-08)
Field: Chemistry — Analytical Chemistry

Potential applications of artificial intelligence with large datasets for predicting food biotoxicity Abstract Food safety is a critical global concern, as toxic substances in food pose serious risks to public health. With the rise of novel food products such as cell-cultured, fermented, and genetically modified items, there is an urgent need for more efficient and accurate methods to assess food toxicity. Traditional testing approaches often lack the speed, scalability, and sensitivity needed to detect emerging toxicants. Omics-based technologies now offer comprehensive insights into biological responses, enabling the identification of subtle or unknown toxic effects. However, the complexity and scale of omics data present significant challenges for interpretation. To address this, artificial intelligence (AI) has emerged as a powerful tool to analyze large datasets and improve toxicity prediction. In this review, we summarize key categories of food toxicants, introduce omics technologies and publicly available databases, outline general AI modeling workflows, and highlight recent applications of AI in food safety. Together, AI with large amount of food-related data are shaping the future of food safety strategies. Key (lock) ; Food safety ; Identification (biology) ; Scale (ratio) ; Emerging technologies ; Novel food Spectroscopy and Chemometric Analyses
Authors: Songül Karabulut | Rüstem Binali | Muhammet Enver Gökdemir | Tayfun Çetin | Bekir Yavuzer
Source: NWSA Academic Journals (article, 2025-10-25)
Field: Materials Science — General Materials Science

EXPERIMENTAL AND STATISTICAL EVALUATION OF THE MACHINABILITY OF PURE ZINC BY TURNING METHOD Machinability ; Zinc ; Statistical analysis ; Machining ; Surface roughness Metallurgical and Alloy Processes ; Mineral Processing and Grinding ; Metallurgical Processes and Thermodynamics
Source: Biointerface Research in Applied Chemistry (article, 2025-10-14)
Field: Materials Science — Biomaterials

In Silico Evaluation of Cellulose, Chitosan, and Metal Clusters (Cu18 and Au32) for Ethylene Control Material in Postharvest Agriculture Effective ethylene (C2H4) control technology in postharvest agriculture is critical for minimizing crop wastage and improving supply chain efficiency. Here, we simulate the adsorption of C2H4 on cellulose, chitosan, copper cluster, and gold cluster using the framework of density functional theory. In all studied complexes, the adsorption processes of C2H4 are spontaneous, indicated by negative adsorption energies. The interaction of C2H4 with cellulose and chitosan is generally described as physisorption, where minimal orbital hybridization is visible and long-range interaction distances are measured. The low magnitude of adsorption energies yields a recovery time of 10-11-10-9 s at 298 K under UV incident radiation. The results of both copper and gold clusters show that the magnitude of adsorption can be in the regime of chemisorption and physisorption. In addition, the recovery time for copper and gold clusters can reach the range of 102 s and 101 s, respectively. The electron localization function and frontier orbitals revealed a strong hybridization between the copper and gold clusters with C2H4, further explaining the claim. The chemisorption character is also evident in the increased absorption intensities in the UV region of copper and gold clusters upon C2H4 adsorption. These observations are potential sensing properties of the metal cluster for ethylene. The analysis of the electronic density of states revealed that the copper and gold clusters generally maintain their metallicity after the attachment of the C2H4, except for minor broadening of peaks. The paper provides an in-depth perspective on C2H4 adsorption with biopolymers and metal clusters, providing future insights and clarifying previous experimental studies. These findings will serve as a reference for designing selective and low-cost materials for C2H4 regulation technologies in postharvest agriculture. Chemisorption ; Copper ; Adsorption ; Cluster (spacecraft) ; Metal ; Ethylene ; Gold cluster ; Transition metal Nanocomposite Films for Food Packaging
Authors: Karim Zongo | Hao Sun | Claudiane Ouellet‐Plamondon | Normand Mousseau | Laurent Karim Béland
Source: ArXiv.org (preprint, 2025-01-17)
Field: Materials Science — Materials Chemistry

Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate seven a-Si models containing between 216 and 4096 atoms. A thorough analysis of their short-range and medium-range structural properties is performed, alongside assessments of excess energy and mechanical properties. The seven ARTn-MTP models are compared with available experimental data and other high quality a-Si models present in the literature. The seven ARTn-MTP a-Si models are in excellent agreement with available experimental data. Notably, several of our models, including the 216-atom, 512-atom, and 1000-atom a-Si models, exhibit low coordination defects without any traces of crystalline grains. Historically overlooked in previous research, our study underlines the need to assess the validity of the continuous random-network hypothesis for the description of perfect amorphous model by characterizing local crystalline environment and to explore the crystallisation process of a-Si through modelling. Relaxation (psychology) ; Moment (physics) ; Amorphous solid ; Materials science ; Tensor (intrinsic definition) ; Silicon ; Moment tensor ; Amorphous silicon ; Condensed matter physics ; Physics ; Mathematics ; Chemistry ; Crystallography ; Pure mathematics ; Composite material ; Optoelectronics ; Classical mechanics ; Crystalline silicon ; Psychology ; Neuroscience Phase-change materials and chalcogenides ; Advanced Optical Imaging Technologies
Authors: David A. Poole | Naomi-Feline Ettema
Source: ChemRxiv (preprint, 2025-09-04)
Field: Materials Science — Materials Chemistry

Evaluating Docking Approaches for Prediction of Cyclodextrin and Cucurbituril Host-Guest Complex Structures The accurate prediction of host–guest complex geometries is critical for structure-based affinity prediction and the rational design of macrocyclic carriers including cyclodextrins (CD) and cucurbiturils (CB). Here, we benchmark eight docking scoring functions to as-sess their reproduction of crystallographic structures and generation thermally accessible poses suitable for ensemble-based analyses. Our results suggest that while docking functions—broadly intended for protein-ligand complexes—are generally limited by either their scoring function’s ability to capture orientation-sensitive interac-tions, or the effectiveness of their search algorithms to explore space within the macrocycle cavity. In general, accurate scoring functions frequently fail to adequately sample conformational space with excessive computational costs while approximate scoring functions typically produce accurate poses but do not accurately model the interactions needed for molecular recognition. These problems are compounded by host-specific challenges, especially related to the role of electrostatic forces involved in CB complexa-tion and the multiple equivalent hydrogen-bond sites in the CD cavity. From these results, we propose a practical workflow for structure prediction, using approximate scoring functions for initial pose refinement followed by higher level calculations for the pose refinement. Cucurbituril ; Cyclodextrin ; Docking (animal) ; Chemistry ; Computer science ; Nanotechnology ; Combinatorial chemistry ; Supramolecular chemistry ; Materials science ; Organic chemistry ; Molecule ; Medicine Machine Learning in Materials Science ; Crystallization and Solubility Studies ; Chemical Synthesis and Analysis
Authors: Hong Kyu Lee | Hoi Ri Moon
Source: Bulletin of the Korean Chemical Society (article, 2025-12-17)
Field: Chemistry — Inorganic Chemistry

Mechanochemistry beyond synthesis: An alternative pathway for overcoming the challenges in <scp>metal‐organic frameworks</scp> Abstract Mechanochemistry offers a sustainable and efficient alternative to traditional solvothermal methods for advanced porous materials. In particular, it has been widely applied to the synthesis of metal–organic frameworks (MOFs), a representative class of porous materials with high surface area and tunable structures. By applying mechanical force through ball milling or twin‐screw extrusion, activation barriers are lowered in the free‐energy landscape, enabling rapid bond formation in minutes with minimal or no solvent. Recently, mechanochemistry has gained attention not only for an alternative method for conventional MOF syntheses but also as a way to reach structures and reaction pathways that are difficult to access with traditional methods. In this review, we present four case studies in which mechanochemistry was leveraged to overcome key limitations of MOFs, and we examine how these strategies address those challenges. This review covers four key applications. First, continuous, kilogram‐scale production of benchmark MOFs such as UiO‐66‐NH 2 , HKUST‐1, and ZIF‐8 has been achieved by twin‐screw extrusion under water‐assisted, solvent‐reduced conditions, reaching space–time yields up to 1 × 10 5 kg m −3 day −1 . Second, direct mechanochemical routes achieve MOFs inaccessible by solvothermal synthesis, including imine‐linked PCN‐161 and heterometallic [(PdM) 3 (BTC) 4 ] n materials in a single milling step. Third, sustainable recycling has been demonstrated by converting PET waste into BDC‐based MOFs and by reconstructing hydrolyzed MOF‐5, MOF‐177, UiO‐67, and ZIF‐65 into their original structures. Fourth, gentle encapsulation has embedded enzymes in MOF and COF hosts, preserving native activity and conferring resistance to acid and proteases. In each case, tuning milling parameters such as ball size, frequency, milling media, and additive loading controls force magnitude and reaction pathways to direct defect formation, nucleation kinetics, and crystal growth. To further advance the field, truly solvent‐free protocols must be developed, scale‐up should expand to diverse and complex structures, and deeper mechanistic insight is needed through in situ monitoring and modeling. Integrating mechanochemistry with complementary stimuli and sustainable raw materials will overcome diverse challenges in MOFs, enabling closed‐loop lifecycles and paving the way for advanced applications. Mechanochemistry ; Porosity ; Ball mill ; Surface modification ; Extrusion Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Energetic Materials and Combustion