jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lina Uribe | Silvia Di Grande | Luigi Crisci | Federico Lazzari | Marco Mendolicchio | Vincenzo Barone
Source: The Journal of Physical Chemistry A (article, 2024-03-26)
Field: Chemistry — Spectroscopy

Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol A comprehensive analysis of the structural, conformational, and spectroscopic properties in the gas phase has been performed for five prototypical steroid hormones, namely, androsterone, testosterone, estrone, β-estradiol, and estriol. The revDSD-PBEP86 double-hybrid functional in conjunction with the D3BJ empirical dispersion and a suitable triple-ζ basis set provides accurate conformational energies and equilibrium molecular structures, with the latter being further improved by proper account of core-valence correlation. Average deviations within 0.1% between computed and experimental ground state rotational constants are reached when adding to those equilibrium values vibrational corrections obtained at the cost of standard harmonic frequencies thanks to the use of a new computational tool. Together with the intrinsic interest of the studied hormones, the accuracy of the results obtained at DFT cost for molecules containing about 50 atoms paves the way toward the accurate investigations of other flexible bricks of life. Estriol ; Estrone ; Androsterone ; Steroid ; Chemistry ; Hormone ; Testosterone (patch) ; Molecule ; Computational chemistry ; Endocrinology ; Biology ; Organic chemistry ; Biochemistry Molecular Spectroscopy and Structure ; Advanced Chemical Physics Studies ; Atmospheric Ozone and Climate
Authors: Yufan Wang | Zhouxiaosong Zeng | Zhiqiang Tian | Cheng Li | Kai Braun | Lanyu Huang | Yang Li | Xinyi Luo | Jiali Yi | Guangcheng Wu | Guixian Liu | Dong Li | Yu Zhou | Mingxing Chen | Xiao Wang | Anlian Pan
Source: Advanced Materials (article, 2024-09-14)
Field: Materials Science — Materials Chemistry

Sliding Ferroelectricity Induced Ultrafast Switchable Photovoltaic Response in ε‐InSe Layers 2D sliding ferroelectric semiconductors have greatly expanded the ferroelectrics family with the flexibility of bandgap and material properties, which hold great promise for ultrathin device applications that combine ferroelectrics with optoelectronics. Besides the induced different resistance states for non-volatile memories, the switchable ferroelectric polarizations can also modulate the photogenerated carriers for potentially ultrafast optoelectronic devices. Here, it is demonstrated that the room temperature sliding ferroelectricity can be used for ultrafast switchable photovoltaic response in ε-InSe layers. By first-principles calculations and experimental characterizations, it is revealed that the ferroelectricity with out-of-plane (OOP) polarization only exists in even layer ε-InSe. The ferroelectricity is also demonstrated in ε-InSe-based vertical devices, which exhibit high on-off ratios (≈10<sup>4</sup>) and non-volatile storage capabilities. Moreover, the OOP ferroelectricity enables an ultrafast (≈3 ps) bulk photovoltaic response in the near-infrared band, rendering it a promising material for self-powered reconfigurable and ultrafast photodetector. This work reveals the essential role of ferroelectric polarization on the photogenerated carrier dynamics and paves the way for hybrid multifunctional ferroelectric and optoelectronic devices. Materials science ; Ferroelectricity ; Optoelectronics ; Ultrashort pulse ; Band gap ; Polarization (electrochemistry) ; Semiconductor ; Photodetector ; Nanotechnology ; Optics ; Dielectric ; Laser 2D Materials and Applications ; Perovskite Materials and Applications ; Chalcogenide Semiconductor Thin Films
Authors: Hai Lin Wang | Hui Feng | Yan Kai Zhang | Tai Yi Zhang | Shi Sun | Yue Teng Chen | Tie Jun Cui
Source: Science Advances (article, 2024-05-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multichannel highly secure wireless communication system with information camouflage capability Information metasurface has shown great potential in wireless communications owing to its ability to flexibly control electromagnetic waves. However, it is still a big challenge to achieve high-security and large-channel capacity wireless communications by a simple system. Here, we propose a space-polarization-division multiplexing secure wireless communication system with information camouflage capability based on the information metasurface, which can realize multichannel encrypted wireless communications with different polarization coding strategies independently and simultaneously. A polarization mask key is introduced to encrypt the target message, and the cipher message is further concealed behind a cover image with steganography and sent to the user by using the polarization modulation strategy. Different polarization mask keys can be adopted in each individual communication by changing the polarization coding strategy to enhance the system security. The proposed scheme integrates computational algorithm encryption and physical layer security together and thus has the advantages of high security, large channel capacity, and strong camouflage ability. Camouflage ; Computer science ; Encryption ; Wireless ; Computer network ; Multiplexing ; Secure communication ; Coding (social sciences) ; Communications system ; Telecommunications Metamaterials and Metasurfaces Applications ; Wireless Communication Security Techniques ; Advanced Wireless Communication Technologies
Authors: Xue Zhang | Tianhao Li | Hongqiang Zhou | Yao Li | Junjie Li | Xiaowei Li | Yongtian Wang | Lingling Huang
Source: Laser & Photonics Review (article, 2024-01-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Switchable Diffraction Pattern Based on Cascaded Metasurfaces Abstract Metasurfaces have great advantages in the field of laser detection because of their ability to generate large amounts of point sources or various diffraction patterns. Here,cascaded metasurfaces (CM) for generating switchable spatial light distributions is utilized, which can be used for optical scanning and identifications. The light distribution is composed of several distinct diffraction patterns, and the scanning of the diffraction space is realized by multiple pixel‐scale alignment strategies between two pieces of CM. Through combining Dammann optimization and the gradient descent method, various diffraction patterns under different matching situations can be guaranteed by phase superposition. Various diffraction conditions with highly identifiable intensity distribution are guaranteed by using the optimization method. Such optical scanning devices based on CM have small footprints, high integration, flexible composition, and stable diffractive combination features. By manipulating CM to generate changeable spatial diffraction phenomenon may provide flexible modulation properties to optical scanning, measurement, and other applications. Diffraction ; Superposition principle ; Optics ; Spatial light modulator ; Pixel ; Materials science ; Diffraction efficiency ; Computer science ; Physics Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Random lasers and scattering media
Authors: Desirée Martín‐García | Marilina García‐Aranda | Maximino Redondo
Source: International Journal of Molecular Sciences (article, 2024-02-14)
Field: Chemistry — Spectroscopy

Biomarker Identification through Proteomics in Colorectal Cancer Colorectal cancer (CRC) is a devastating disease that ranks third in diagnosis and as the second leading cause of cancer-related deaths. The early detection of CRC has been shown to be the most effective strategy to improve treatment outcomes and patient survival. Therefore, current lines of research focus on the development of reliable diagnostic tools. Targeted therapies, in combination with standard chemotherapy and immune checkpoint inhibitors, have emerged as promising treatment protocols in CRC. However, their effectiveness is linked to the molecular characteristics of each patient. The importance of discovering biomarkers that help predict response to therapies and assess prognosis is evident as they allow for a fundamental step towards personalized care and successful treatments. Among the ongoing efforts to identify them, mass spectrometry-based translational proteomics presents itself as a unique opportunity as it enables the discovery and application of protein biomarkers that may revolutionize the early detection and treatment of CRC. Our objective is to show the most recent studies focused on the identification of CRC-related protein markers, as well as to provide an updated view of advances in the field of proteomics and cancer. Colorectal cancer ; Proteomics ; Medicine ; Biomarker discovery ; Disease ; Biomarker ; Cancer ; Identification (biology) ; Translational research ; Bioinformatics ; Targeted therapy ; Oncology ; Computational biology ; Internal medicine ; Biology ; Pathology Advanced Proteomics Techniques and Applications ; Colorectal Cancer Treatments and Studies ; Genetic factors in colorectal cancer
Authors: Xiaohu Zhang | Qinmiao Chen | Dongliang Tang | Kaifeng Liu | Haimo Zhang | Lintong Shi | Mengyao He | Yongcai Guo | Shumin Xiao
Source: Opto-Electronic Advances (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband high-efficiency dielectric metalenses based on quasi-continuous nanostrips Benefiting from the abrupt phase changes within subwavelength thicknesses, metasurfaces have been widely applied for lightweight and compact optical systems. Simultaneous broadband and high-efficiency characteristics are highly attractive for the practical implementation of metasurfaces. However, current metasurface devices mostly adopt discrete micro/nano structures, which rarely realize both merits simultaneously. In this paper, dielectric metasurfaces composed of quasi-continuous nanostrips are proposed to overcome this limitation. Via quasi-continuous nanostrips metasurface, a normal focusing metalens and a superoscillatory lens overcoming the diffraction limit are designed and experimentally demonstrated. The quasi-continuous metadevices can operate in a broadband wavelength ranging from 450 nm to 1000 nm and keep a high power efficiency. The average efficiency of the fabricated metalens reaches 54.24%, showing a significant improvement compared to the previously reported metalenses with the same thickness. The proposed methodology can be easily extended to design other metadevices with the advantages of broadband and high-efficiency in practical optical systems. Broadband ; Materials science ; Dielectric ; Optoelectronics ; Optics ; Power (physics) ; Limit (mathematics) ; Lens (geology) ; Diffraction ; Computer science ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Sathish Marimuthu | Arunkumar Prabhakaran Shyma | Shriswaroop Sathyanarayanan | Tamilselvi Gopal | Jaimson T. James | Suruthi Priya Nagalingam | Bharath Gunaseelan | Sivasri Babu | Raja Sellappan | Andrews Nirmala Grace
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

The dawn of MXene duo: revolutionizing perovskite solar cells with MXenes through computational and experimental methods Integrating MXene into perovskite solar cells (PSCs) has heralded a new era of efficient and stable photovoltaic devices owing to their supreme electrical conductivity, excellent carrier mobility, adjustable surface functional groups, excellent transparency and superior mechanical properties. This review provides a comprehensive overview of the experimental and computational techniques employed in the synthesis, characterization, coating techniques and performance optimization of MXene additive in electrodes, hole transport layer (HTL), electron transport layer (ETL) and perovskite photoactive layer of the perovskite solar cells (PSCs). Experimentally, the synthesis of MXene involves various methods, such as selective etching of MAX phases and subsequent delamination. At the same time, characterization techniques encompass X-ray diffraction, scanning electron microscopy, and X-ray photoelectron spectroscopy, which elucidate the structural and chemical properties of MXene. Experimental strategies for fabricating PSCs involving MXene include interfacial engineering, charge transport enhancement, and stability improvement. On the computational front, density functional theory calculations, drift-diffusion modelling, and finite element analysis are utilized to understand MXene's electronic structure, its interface with perovskite, and the transport mechanisms within the devices. This review serves as a roadmap for researchers to leverage a diverse array of experimental and computational methods in harnessing the potential of MXene for advanced PSCs. Materials science ; Perovskite (structure) ; MXenes ; X-ray photoelectron spectroscopy ; Nanotechnology ; Photovoltaic system ; Optoelectronics ; Chemical engineering MXene and MAX Phase Materials ; Perovskite Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Roya Moosaei | Samad Sabbaghi | Mohammad Sadegh Jafari Zadegan | Kamal Rasouli | Samaneh Ghaedi | Hamid Rajabi
Source: Journal of Molecular Liquids (article, 2024-03-13)
Field: Materials Science — Materials Chemistry

Silver nanoparticles modified titanium carbide MXene composite for RSM-CCD optimised chloride removal from water Unsafe levels of chloride in drinking water can make it unpalatable, susceptible to infrastructure corrosion and prone to heavy metals mobility. Conventional chloride mitigation strategies are subjected to inefficient performance and costly operation, necessitating innovations for more sustainable, affordable, and scalable technologies. In this study, silver nanoparticles-modified Ti3C2 MXene nanocomposite (AgMX) is synthesised via dry impregnation method for effective removal of chloride ion from water. The composite physicochemical properties were thoroughly characterised using various analytical techniques, including TEM, SEM, XRD, EDS, BET, zeta potential and pHpzc analysis. The experimental testing was optimised using CCD-RSM method in terms of adsorbent dosage (0.2–2 g/L), reaction time (1–17 min), and chloride concentration (10–90 mg/L). Under optimal conditions (adsorbent:1.55 g/L, time: 12.19 min, & concentration: 52.17 mg/L), a promising chloride removal of 91.8 % was achieved. Langmuir model showed the best fit to adsorption isotherm (R2: 0.9852) comparing to Freundlich and Dubinin-Kaganer-Radushkevich (DKR) isotherms, while pseudo-second-order kinetic model offered the closest data to the experimental results (R2: 9893) compared to the pseudo-first-order, Elovich and Intraparticle diffusion models R2: 0.2335,0.1212 and 0.2050, respectively. The composite reusability and regeneration potential after four repeated cycles were found practically efficient as ≥ 68 % and ≥ 84 %, respectively. The outcomes of this study can demonstrate the efficiency of the formulated composite as a promising material for the sustainable treatment of chloride-contaminated water. Freundlich equation ; Adsorption ; Chloride ; Langmuir ; Chemical engineering ; Zeta potential ; Composite number ; Langmuir adsorption model ; Wastewater ; Central composite design ; Materials science ; Response surface methodology ; Nuclear chemistry ; Nanoparticle ; Chemistry ; Environmental engineering ; Composite material ; Chromatography ; Metallurgy ; Nanotechnology ; Environmental science ; Organic chemistry MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Graphene and Nanomaterials Applications
Authors: Selay Sert Çok | Fatoș Koç | Adél Len | László Almásy | Zoltán Dudás
Source: Separation and Purification Technology (article, 2024-08-06)
Field: Chemistry — Spectroscopy

Silica aerogels modified with vinyl, epoxide, methacrylate moieties for the removal of ciprofloxacin by adsorption from water Water pollution caused by antibiotic effluents, particularly ciprofloxacin is a growing environmental concern. To address this problem, silica aerogels containing vinyl, epoxide, or methacrylate organic functionalities were synthesized through facile sol–gel synthesis under ambient conditions and employed as ciprofloxacin adsorbents in this study. The physicochemical and structural features of the materials were characterized using conventional and complementary techniques. Structural characterization confirmed the successful chemical functionalization of the silica surface for all samples. Similar to the pristine aerogel, the vinyl-functionalized aerogel displayed a typical mesoporous network, whereas epoxide and methacrylate functionalization caused dominantly macroporous structures. Batchwise sorption experiments were performed under different operating conditions. The results of the equilibrium and kinetic adsorption studies showed excellent alignment with the Langmuir isotherm and pseudo-second-order kinetic models, respectively. Under optimum conditions (C0 = 100 mg/L, mads/Vsoln = 0.5, pH=6, t = 90 min), the adsorption capacities of ciprofloxacin onto vinyl, epoxide, and methacrylate-modified aerogels were 62.7, 45.8 and 47.8 mg/g, respectively. Despite of the differences at micro- meso- and macrostructure level, obtaining similar adsorptive performances confirms that mechanism of sorption is not only relied on pore filling but also controlled by molecular interactions. The adsorbents also exhibited repetable sorption performance for at least six cycles. Aerogel ; Adsorption ; Sorption ; Epoxide ; Methacrylate ; Langmuir adsorption model ; Materials science ; Surface modification ; Mesoporous silica ; Mesoporous material ; Chemical engineering ; Chemistry ; Organic chemistry ; Copolymer ; Catalysis ; Polymer ; Nanotechnology Aerogels and thermal insulation ; Mesoporous Materials and Catalysis ; Adsorption and biosorption for pollutant removal
Authors: Hye‐Sun Kim | HyeonJi Kim | Wonsik Kim | Choah Kwon | Shengda Jin | Taejun Ha | Jae Hyeok Shim | Soohyung Park | Aqil Jamal | Sangtae Kim | Eun Seon Cho
Source: Nature Communications (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Facile synthesis of nanoporous Mg crystalline structure by organic solvent-based reduction for solid-state hydrogen storage Nanoporous metals have unique potentials for energy applications with a high surface area despite the percolating structure. Yet, a highly corrosive environment is required for the synthesis of porous metals with conventional dealloying methods, limiting the large-scale fabrication of porous structures for reactive metals. In this study, we synthesize a highly reactive Mg nanoporous system through a facile organic solution-based approach without any harsh etching. The synthesized nanoporous Mg also demonstrates enhanced hydrogen sorption kinetics and reveals unique kinetic features compared to Mg nanoparticles. The well-crystallized Mg nanoporous structure exhibits crystalline facet-dependent hydrogen sorption characteristics, featuring gradually improved hydrogen storage capacity up to 6 wt.% upon cycling. Also, continuum kinetics models coupled to atomistic simulations reveal that the compressive stress developed during the hydrogenation of nanoporous Mg enhances the sorption kinetics, as opposed to the sluggish kinetics under tensile stress in core-shell nanoparticles. It is expected that the synthetic strategy conceived in this study can be further implemented to prepare different kinds of reactive porous metals in a facile and scalable way for the development of large-scale and distributed hydrogen storage systems for the emerging low-carbon hydrogen economy. Nanoporous ; Materials science ; Hydrogen storage ; Sorption ; Chemical engineering ; Hydrogen ; Kinetics ; Porosity ; Nanoparticle ; Nanotechnology ; Alloy ; Chemistry ; Organic chemistry ; Adsorption ; Composite material Nanoporous metals and alloys ; Hydrogen Storage and Materials ; Nanomaterials for catalytic reactions
Authors: Linghe Yang | Ying Liu | Zheng Fang | Fuxing Shen | Baojian Liu | Rajamani Krishna | Zhiguo Zhang | Qiwei Yang | Qilong Ren | Zongbi Bao
Source: ACS Nano (article, 2024-01-16)
Field: Chemistry — Inorganic Chemistry

Leveraging Diffusion Kinetics to Reverse Propane/Propylene Adsorption in Zeolitic Imidazolate Framework-8 The separation challenge posed by propylene/propane mixtures arises from their nearly identical molecular sizes and physicochemical properties. Metal-organic frameworks (MOFs) have demonstrated potential in addressing this challenge through the precision tailoring of pore sizes and surface chemistry. However, introducing modifications at the molecular level remains a considerable hurdle. This work presents an approach to reversibly tune the propylene/propane adsorption preference in zeolitic imidazolate framework-8 (ZIF-8) by manipulating the particle size and gas flow rate. Systematically increasing the ZIF-8 crystals from 9 to 224 μm restricts propane diffusion, thereby reversing its preferential adsorption over propylene. Furthermore, raising the gas flow rate of mixed propylene/propane shifts the rate-determining breakthrough step from thermodynamic equilibrium to kinetics, again reversing the adsorption preference in a particular ZIF-8 sample. We propose "dynamic selectivity (<i>S</i><sub>d</sub>(<i>t</i>))" as a concept that incorporates both thermodynamic and kinetic factors to elucidate these unexpected findings. Moreover, the driving force equation, grounded on the concept of <i>S</i><sub>d</sub>(<i>t</i>), has improved the precision and stability of the computational simulation for fixed-bed adsorption processes. This work underscores the potential of diffusion-based modulation, implemented through manageable external changes, as a viable strategy to optimize separation performance in porous adsorbent materials. Zeolitic imidazolate framework ; Propane ; Kinetics ; Diffusion ; Adsorption ; Materials science ; Chemical engineering ; Imidazolate ; Metal-organic framework ; Chemistry ; Thermodynamics ; Inorganic chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis
Authors: Shengyang Zheng | Yaping Xu | Xu Yao | Chenzhe Wang | Ping Liu | Haitao Zhao | Jianbing Lu | Jing Ju
Source: Separations (article, 2024-02-18)
Field: Chemistry — Inorganic Chemistry

Efficient Removal of Tetracycline by Metal–Organic Framework ZIF-67 and Its Mechanism The widespread use of tetracycline (TC) poses potential hazards to ecosystems and human health. In this study, ZIF-67 was successfully synthesized using a room-temperature static synthesis method and applied to the efficient removal of TC from water. It was shown that the maximum adsorption of TC by ZIF-67 could reach 1583.128 mg·g−1 at pH = 5.0, an initial TC concentration of 450 mg·g−1, an adsorption time of 720 min, and a temperature of 308K.The pseudo-second-order kinetic model and Langmuir’s isothermal adsorption model could describe the adsorption process better, which proved that the adsorption of ZIF-67 on TC was mainly monolayer adsorption dominated by chemisorption. Mechanistic studies showed that the adsorption process of ZIF-67 on TC was mainly through electrostatic interactions, pore adsorption, π–π interactions, and framework coordination of ZIF-67 surface cations with TC. Adsorption ; Chemisorption ; Chemistry ; Monolayer ; Metal-organic framework ; Isothermal process ; Langmuir adsorption model ; Langmuir ; Chemical engineering ; Metal ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal