jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniela Maria Alves | Luciana Cristina de Souza | Tamires de Paula dos Santos | Mauro Luiz Begnini | Ana Paula Silva Capuci
Source: Revista de Gestão Social e Ambiental (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Solubility of Amoxicillin Trihydrate Hydrochloride in Water Objectives: This study aims to determine the solubility of amoxicillin trihydrate hydrochloride in water at different temperatures, addressing the scarcity of solubility data for this substance in the literature. The research focuses on the solubility behavior of the semi-synthetic antibiotic, part of the β-lactam group, widely used orally. Theoretical Framework: Amoxicillin is a β-lactam antibiotic of great therapeutic importance. Its solubility is relevant to the effectiveness of oral formulations and varies according to temperature. The literature on the solubility equilibrium of this compound is limited, motivating new studies that assist in the development of pharmaceutical solutions and the understanding of its physicochemical properties. Method: The solubility of amoxicillin trihydrate hydrochloride was determined at three temperatures: 298.15 K, 309.15 K, and 318.15 K, using the UV spectrophotometry method. The experiment involved 3 hours of stirring and 2 hours of decantation, with a 1 mL aliquot taken for analysis. The samples were diluted in 100 mL volumetric flasks and analyzed by spectrophotometer. Results and Discussion: The experimental results allowed correlating the solubility of amoxicillin trihydrate hydrochloride with empirical equations from the literature. The solubilities obtained demonstrated precision, with low relative deviation between the experimental values and those calculated by the equations. This indicates that the empirical models are adequate for predicting solubility behavior at different temperatures. Research Implications: The research contributes to enriching the solubility database of antibiotics, essential for drug formulation and the development of new therapeutic applications. The precision of the experimental data supports future studies in the field of pharmacology and chemical engineering, particularly in the context of solid and liquid formulations. Originality/Value: The study is original in addressing the solubility of amoxicillin trihydrate hydrochloride in water at different temperatures, filling a gap in the literature. Additionally, the use of UV spectrophotometry and the correlation of the data with empirical equations reinforce the validity of the results, making it valuable for researchers and professionals in the pharmaceutical sector. Hydrochloride ; Solubility ; Amoxicillin ; Chemistry ; Organic chemistry ; Antibiotics Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Chemical and Physical Properties in Aqueous Solutions
Authors: Luigi Ranalli | Carla Verdi | Marios Zacharias | Jacky Evens | Feliciano Giustino | Cesare Franchini
Source: arXiv (Cornell University) (preprint, 2024-07-26)
Field: Materials Science — Materials Chemistry

Electron Mobilities in SrTiO$_3$ and KTaO$_3$: Role of Phonon Anharmonicity, Mass Renormalization and Disorder Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk KTaO$_3$ and SrTiO$_3$ above 150 K by refining the Boltzmann transport equations. This refinement includes incorporating temperature-dependent anharmonic phonon eigenfrequencies and eigenmodes into the electron-phonon interaction tensor, while maintaining the derivatives of the Kohn-Sham potential as computed in density functional perturbation theory. Using efficient machine-learned force fields and the stochastic self-consistent harmonic approximation, we accurately compute the dynamical matrices. At room temperature, the calculated mobility for SrTiO$_3$ exceeds experimental values by an order of magnitude, whereas the overestimation for KTaO$_3$ is way less pronounced. This discrepancy is explained through the more significant electron mass renormalization near the conduction band bottom due to anharmonic electron-phonon coupling and the presence of local disorder in SrTiO$_3$. Anharmonicity ; Condensed matter physics ; Renormalization ; Phonon ; Effective mass (spring–mass system) ; Mobilities ; Materials science ; Electron ; Physics ; Quantum mechanics Electronic and Structural Properties of Oxides
Authors: N. T. Saunders | Soubantika Palchoudhury | Jacek Jakowski | Jingsong Huang
Source: MRS Communications (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

Structural, electronic, and optical-absorption properties of 2D Si thin films Abstract Recent experimental studies highlighted the potential of thin-film crystalline silicon (Si) for high-efficiency solar cells. Using density functional theory, we investigated 2D Si thin films across various orientations, thicknesses, and surface structures to elucidate their structure–property relationships. Through surface-energy calculations and Wulff construction, we determined the crystal habit of Si, which aligns with available experimental observations. Electronic-structure calculations underscored the critical role of valence saturation on surfaces in enabling semiconducting behavior in Si thin films, essential for optical applications. From optical-absorption calculations, we identified the surface index exhibiting the highest absorption coefficients for thin films Si solar cell applications. Graphical abstract Materials science ; Thin film ; Solar cell ; Valence (chemistry) ; Absorption (acoustics) ; Electronic structure ; Silicon ; Density functional theory ; Saturation (graph theory) ; Optoelectronics ; Chemical physics ; Condensed matter physics ; Nanotechnology ; Computational chemistry ; Composite material Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Semiconductor materials and interfaces
Authors: Michel Aguilera | Sergio Pino-Alarcón | Francisco J. Peña | Eugenio E. Vogel | P. Vargas | Vargas, Patricio
Source: arXiv (Cornell University) (preprint, 2024-05-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetocaloric effect for a $Q$-clock type system In this work, we study the magnetocaloric effect (MCE) in a working substance corresponding to a square lattice of spins with $Q$ possible orientations, known as the ``$Q$-state clock model". When the $Q$-state clock model has $Q\geq 5$ possible configurations, it presents the famous Berezinskii Kosterlitz Thouless (BKT) phase associated with vortices states. We calculate thermodynamic quantities using Monte Carlo simulations for even $Q$ numbers, ranging from $Q=2$ to $Q=8$ spin orientations per site in a lattice. We use lattices of different sizes with $L\times L = 8^{2}, 16^{2}, 32^{2}, 64^{2}, \text{and}\ 128^{2}$ sites, considering free boundary conditions and an external magnetic field varying between $B = 0$ and $B=1$ in natural units of the system. By obtaining the entropy, it is possible to quantify the MCE through an isothermal process in which the external magnetic field on the spin system is varied. In particular, we find the values of $Q$ that maximize the MCE depending on the lattice size and the magnetic phase transitions linked with the process. Given the broader relevance of the $Q$-state clock model in areas such as percolation theory, neural networks, and biological systems, where multi-state interactions are essential, our study provides a robust framework in applied quantum mechanics, statistical mechanics and related fields. Magnetic refrigeration ; Type (biology) ; Physics ; Geology Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Memory and Neural Computing
Authors: Chiến Văn
Source: Tạp chí điện tử Khoa học và Công nghệ Giao thông (article, 2024-08-24)
Field: Materials Science — Materials Chemistry

Dự đoán sức kháng cắt của dầm FRP-RC bằng mô hình học máy CatBoost tối ưu hóa FRP là vật liệu thay thế hiệu quả cho cốt thép truyền thống, tuy nhiên xác định sức kháng cắt của dầm FRP-RC vẫn là một thách thức do đặc tính khác biệt của vật liệu này so với thép. Nghiên cứu tập trung xây dựng cơ sở dữ liệu từ các thí nghiệm thu thập được và kết hợp với mô phỏng số để xây dựng một mô hình học máy có khả năng dự đoán chính xác sức kháng cắt của dầm FRP-RC. Nghiên cứu này tận dụng dữ liệu từ 453 kết quả thí nghiệm thu thập từ 54 công trình nghiên cứu và kết hợp với mô phỏng số để xây dựng một mô hình học máy dựa trên thuật toán CatBoost được tối ưu hóa bằng kỹ thuật tìm kiếm theo lưới và tìm kiếm ngẫu nhiên. Mô hình CatBoost tối ưu đạt được độ chính xác cao với các giá trị R2 là 0.998 và 0.953, giá trị RMSE là 5.647 và 21.908, tương ứng với tập dữ liệu đào tạo và tập dữ liệu kiểm chứng. Phân tích ảnh hưởng của các thông số đến sức kháng cắt của dầm FRP-RC được tiến hành với kỹ thuật phân tích SHAP, chỉ ra rằng chiều cao hiệu dụng, tỷ lệ nhịp cắt trên chiều cao hiệu dụng, tỷ lệ cốt đai FRP và tỷ lệ cốt dọc FRP là những yếu tố quan trọng nhất. Mô hình này không chỉ cung cấp một công cụ tính toán nhanh chóng và hiệu quả, mà còn giúp định lượng ảnh hưởng của các yếu tố khác nhau đến sức chịu cắt, từ đó hỗ trợ tối ưu hóa thiết kế và sử dụng vật liệu FRP trong xây dựng. Chemistry Structural mechanics and materials ; Geodetic Measurements and Engineering Structures ; Magnesium Oxide Properties and Applications
Authors: Imre Négyesi
Source: Scientific Bulletin (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

Opportunities for the Development of Military Cognitive Skills I (Theoretical Approach) Abstract In this article, as the first in a series of articles, we look at cognitive intelligence, in particular the potential for cognitive enhancement in the military and the relationship with AI. This article provides the theoretical foundation for the second part, in which practical results and further research are analysed. By 2024, exploring the potential applications of artificial intelligence (AI) will have become a key area of civil and military research. New machine learning techniques and new computational skills have allowed previously unimaginable abilities to be explored. The results achieved have made dreams that were previously thought unattainable achievable and further results are expected in the near future. Cognition ; Key (lock) ; Foundation (evidence) ; Computer science ; Cognitive science ; Artificial intelligence ; Military theory ; Management science ; Military intelligence ; Psychology ; Engineering ; Military science ; Management ; Political science ; Computer security Machine Learning in Materials Science ; Advanced Data Processing Techniques ; Radiation Effects in Electronics
Authors: Sujinda Chaiyachad | Trung-Phuc Vo | Warakorn Jindata | Sirisak Singsen | Tanachat Eknapakul | Chutchawan Jaisuk | Patrick Le Fèvre | F. Bertran | Dong-Hui Lu | Yaobo Huang | Hideki Nakajima | Watchara Liewrian | Ittipon Fongkaew | J. Minář | W. Meevasana
Source: arXiv (Cornell University) (preprint, 2024-11-21)
Field: Materials Science — Materials Chemistry

Emergence of a Bandgap in Nano-Scale Graphite: A Computational and Experimental Study Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap engineering could form heterostructures with complementary materials like transition metal dichalcogenides or perovskites for multi-functional devices. Graphite, conventionally regarded as a gapless material, exhibits a bandgap of ~100 meV in nano-scale patterned highly oriented pyrolytic graphite (HOPG), as revealed by angle-resolved photoemission spectroscopy (ARPES) and Raman measurements. Our state-of-the-art calculations, incorporating photoemission matrix element effects, predict this bandgap with remarkable accuracy and attribute it to mechanical distortions introduced during patterning. This work bridges theory and experiment, providing the direct evidence of a tunable bandgap in HOPG. Beyond its fundamental significance, this finding opens new possibilities for designing materials with tailored electronic properties, enabling advancements in terahertz devices and optoelectronics. Graphite ; Nano- ; Nanoscopic scale ; Scale (ratio) ; Materials science ; Band gap ; Nanotechnology ; Physics ; Optoelectronics ; Composite material ; Quantum mechanics Graphene research and applications ; Fiber-reinforced polymer composites
Authors: Nermin Hande Avcıoğlu | Sezen Bilen Özyürek
Source: Hacettepe Journal of Biology and Chemistry (article, 2024-06-10)
Field: Chemistry — Spectroscopy

Crude Oil Biosorption with Citrus sinensis Peels Kurutulmuş Cydonia oblonga, Persea americana, Malus domestica ve Citrus sinensis kabukları, ham petrolün uzaklaştırılmasında düşük maliyetli biyosorbanlar olarak kullanıldı. Bunlardan Citrus sinensis, %83.81'lik giderim oranı ile en etkili biyosorban olarak seçildi ve pH (4.0-10.0), adsorbent dozu (0.1-0.5 g/100 mL), ham petrol konsantrasyonu (0.25-2.5%) gibi adsorpsiyon parametrelerinin etkisi de araştırıldı. Kurutulmuş C. sinensis kabukları kullanılarak ham petrol uzaklaştırma için en yüksek uzaklaştırma oranı (%94.37, qe=1.81), pH=7.0, 0.25g/50 mL adsorbent dozu ve %1 ham petrol konsantrasyonu olarak bulundu. Ve kullanılmış kabuklar ile 6. döngünün sonunda %25.91 uzaklaştırma oranı (qe=0.49) gözlendi. Bu adsorpsiyonun kinetiği, Pseudo-ikinci derece modeli ile açıklandı (R2=0.8167) ve denge modelleme, Langmuir izotermi ile uyumlu bulundu (R2=0.9403). FTIR ile belirlenen ham petrol adsorpsiyonuna ve kurutulmuş kabukların lignoselülozik yapısındaki selüloz ve hemiselulozun karakteristik bantları belirlendi. Termogravimetrik profil, 1000˚C'de bile %17.5'lik bir kalıntı ağırlığı ile yüksek sıcaklığa karşı direnç gösterdi. Sonuç olarak, yaygın bir evsel ve endüstriyel gıda atığı olan C. sinensis kabukları, ham petrol uzaklaştırmada düşük maliyetli, kolayca bulunabilir, biyobozunur ve çevre dostu bir adsorban olarak kullanılabilirliği gösterildi. Chemistry ; Nuclear chemistry ; Food science ; Horticulture ; Biology Adsorption, diffusion, and thermodynamic properties of materials
Authors: Yunsie Chung | William H. Green
Source: ChemRxiv (preprint, 2024-03-20)
Field: Chemistry — Organic Chemistry

New functional form to describe the temperature dependence of liquid phase reaction rates Chemical reactions in subcritical or near-critical solvents hold significant promise for numerous industrial and environmental applications. The Arrhenius equation is typically used to describe the temperature dependence of reaction rates, yet it often falls short in capturing the behavior of liquid phase reaction rates near critical points of solvents. To address this limitation, we propose a novel functional form that can correctly describe the temperature trends of liquid phase rate constants from room temperature up to the critical temperature of a solvent. The proposed scheme uses four kinetic parameters with physical implications, two accounting for the gas phase contribution and the other two accounting for the solvation effect on reactions. The new functional form can accurately reproduce the anomalous temperature dependence of liquid phase rate constants in subcritical and near-critical regimes that the Arrhenius equation fails to capture. Furthermore, our preliminary finding suggests that the kinetic parameters associated with the solvation terms can be computed with ab initio approaches to estimate the temperature-dependent rate constants of liquid phase reactions based on their corresponding rate constants in gas phase. The proposed functional form provides an alternative approach to describe the non-Arrhenius behavior of diverse liquid phase reactions across a wide range of temperature. Liquid phase ; Phase (matter) ; Thermodynamics ; Materials science ; Chemistry ; Physics ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Crystallization and Solubility Studies ; Phase Equilibria and Thermodynamics
Authors: Fatemeh Madani | Hassan Morovvati | Thomas J. Webster | Sareh Najaf Asaadi | Seyed Mahdi Rezayat | Mahmoudreza Hadjighassem | Masood Khosravani | Mahdi Adabi
Source: Research Square (preprint, 2024-02-21)
Field: Materials Science — Biomaterials

Combinatorial chemotherapy via poloxamer 188 surface-modified PLGA nanoparticles that traverse the blood-brain-barrier in a glioblastoma model Abstract The effect of anti-glioblastoma therapies is dwindling due to insufficient delivery across the blood-brain-barrier. It has been stated that poloxamer 188-coated nanoparticles are able to circumvent the blood-brain-barrier. Building off of such success, this study presents the design, preparation, and evaluation of a combination of PLGA nanoparticles loaded with methotrexate (P-MTX NPs) and PLGA nanoparticles loaded with paclitaxel (P-PTX NPs) that were surface-modified by poloxamer188. Cranial tumors were implanted using C6 cells in a rat model and MRI demonstrated that the tumors were indistinguishable in the two rats with P-MTX NPs+P-PTX NPs treated groups. Brain PET scans exhibited a decreased brain-to-background ratio which could be attributed to the diminished metabolic tumor volume. The expression of p53 and Ki-67 as a good and poor prognosis factor, respectively were significantly more and less, in P-MTX NPs+P-PTX NPs than in the control. Furthermore, the biodistribution of PLGA NPs was determined by carbon quantum dots loaded into PLGA NPs (P-CQD NPs), and quantitative analysis of ex-vivo imaging of the dissected organs demonstrated that 17.2 ± 0.6 % of the NPs were concentrated in the brain after 48 h. These results demonstrate the promising combinatorial nano chemotherapy for the treatment of glioblastoma which needs to be urgently investigated in human clinical models. Traverse ; Glioblastoma ; Blood–brain barrier ; PLGA ; Poloxamer ; Nanoparticle ; Brain cancer ; Nanotechnology ; Cancer research ; Materials science ; Medicine ; Cancer ; Internal medicine ; Polymer ; Composite material ; Geography ; Central nervous system Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Nisal Ariyasinghe | J. Yasantha | Sachini Herath
Source: Sri Lankan Journal of Applied Statistics (article, 2024-10-10)
Field: Materials Science — Polymers and Plastics

Comparative Study on the Kernel Performance of Gaussian Processes for Mechanical Property Predictions of Woven Carbon Fibre Composites Carbon fibre woven composites owe their exceptional mechanical properties to the characteristics of their constituent materials: fibres and resin. However, uncertainties in these constituent properties introduce variations in the macroscale mechanical performance of composites. Especially with multiple plies, and the orthotropic nature of the material, prediction and quantification of the uncertain mechanical properties at the macroscale pose a challenge and remain computationally expensive during analysis. In this study, Gaussian Process Regression (GPR) is used to predict and quantify uncertainties propagated to the macroscale mechanical properties expressed in terms of the ABD stiffness matrix due to the uncertainties in the constituent material properties at the microscale. The GPR model incorporates 16 input uncertainties for each tow in a twoply composite and outputs the relevant ABD stiffness matrix. We investigate the applicability of different kernels in captur-ing the underlying relationship between microscale material properties and macroscale stiffnesses, which is crucial as the kernel choice governs the ability of the model to capture these underlying relationships. Our findings show that the predictions for Direct axial stiffness (A11 and A22) showed excellent agreement for all kernels with NRMSE values below 8 × 10−4 and nearunity R2 scores in interpolation and good agreement in extrapolation. The deviation of NRMSE values of the ESS kernel for D11 (direct bending stiffness) and D12 (bending coupling) is comparatively high. D22 (direct bending stiffness) represents a good agreement for all kernels with nearunity R2 scores. The GPR model’s ability to provide outputs over a distribution of functions allowed for 95% confidence intervals for each prediction, with most stiffness predictions exhibiting variations as low as ±0.2%. Despite a 5% microscale uncertainty, the actual macroscale uncertainty was lower, with minimal variations in A12, A66, D12, and D66 even for 20% material uncertainty. These results demonstrate the effectiveness of Gaussian process regression in predicting and quantifying uncertainties in the mechanical properties of carbon fibre composites. Composite material ; Materials science ; Woven fabric ; Gaussian ; Kernel (algebra) ; Property (philosophy) ; Mathematics ; Physics Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Radiative Heat Transfer Studies
Authors: Sichen Huang | Yan Lei | Zhenglong Zhang
Source: Zhongguo kexue. Wulixue Lixue Tianwenxue (article, 2024-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research progress on ultrafast electron dynamics in solids <p indent="0mm">The microstructure of matter and the ultrafast processes of electrons fundamentally determine its physical properties and potential applications. Therefore, the study of the ultrafast dynamics of electrons is crucial to reveal the physical properties and changes of matter. Attosecond technology with exceptional temporal resolution provides a new tool for the study of ultrafast electron dynamics in atoms, molecules, and solids. This article focuses on the important area of attosecond science: the ultrafast electron dynamics in solids, offering an overview of research progress of ultrafast dynamic processes of electronic excitation, electron injection, and electron screening in solids based on attosecond transient spectroscopy and time-dependent density functional theory. Furthermore, it provides a prospective on the future development of ultrafast electron dynamics. Medicine Organic and Molecular Conductors Research ; Advanced Electron Microscopy Techniques and Applications ; Quantum, superfluid, helium dynamics
Authors: Višnja Stepanić | Dalibor Hršak | Renata Kobetić
Source: Croatica Chemica Acta (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

The State of the Art on Chemical Databases and Libraries State (computer science) ; Chemical database ; Database ; Information retrieval ; Computer science ; World Wide Web ; Chemistry ; Programming language ; Organic chemistry History and advancements in chemistry ; Various Chemistry Research Topics ; Geochemistry and Geologic Mapping