jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anna Lisa Palange | Irene Guerriero | Cristiano Pesce | Daniele Di Mascolo | Paolo Decuzzi
Source: Neuro-Oncology (article, 2023-11-01)
Field: Materials Science — Biomaterials

DDEL-12. A CONFORMABLE IMPLANTABLE DEVICE - MICROMESH - FOR THE SUSTAINED DELIVERY OF CHEMOTHERAPEUTIC MOLECULES AND IMMUNE CHECK POINT INHIBITORS AGAINST HIGH-GRADE GLIOMAS Abstract High-grade gliomas, like glioblastoma (GBM), continue to have a poor prognosis with therapeutic options limited to maximal safe resection and adjuvant radiochemotherapy. Effective treatment is hampered by the blood-brain barrier, limiting the intratumor permeation of systemically administered agents; and biological heterogeneity of malignant cells, requiring complex therapeutic regimens. A conformable, compartmentalized polymeric implant – microMESH – has been engineered to overcome these obstacles by realizing a localized, sustained release of drugs, small inhibitors, antibodies, and nanomedicines. In the present configuration, microMESH comprises a water-soluble polyvinyl alcohol microlayer, loaded with the immune checkpoint aCD47, intercalated with a microfabricated network of poly lactic-co-glycolic acid, carrying docetaxel (DTXL). Upon deposition over the tumor margins, microMESH adheres and conforms to the local tissue releasing thereof its therapeutic cargo for several weeks, circumventing possible systemic toxicity. Gel permeation chromatography, nuclear magnetic resonance spectroscopy, weight and pH variations were measured to assess the microMESH biodegradation over time. microMESH biocompatibility and cytotoxicity were assessed on cancer cell monolayers and spheroids. The preclinical performance of microMESH was evaluated in two syngeneic mouse models of high-grade gliomas obtained via the intracranial inoculation of murine cancer cells – CT-2A, cold tumor; GL261, hot tumor. Flow cytometry was used to map the immune component in the tumor and assess the expression of immune checkpoints. Bioluminescence imaging was used to monitor tumor proliferation longitudinally. microMESH biodegraded in ~2 months with no documented toxicity. Preliminary experiments with an aCD47/DTXL–microMESH applied over the unresected margins of an orthotopic CT-2A model documented a median overall survival of 33.5 days against 18 days for untreated mice, 22 days for intravenously injected DTXL, 24 days for intraperitoneally administered aCD47 (statistically not significant difference among the control groups). microMESH allowed the sustained delivery of complex combination therapies directly at the tumor bed demonstrating superior efficacy over systemic therapies. Medicine ; Immune system ; Cancer research ; Flow cytometry ; Pathology ; Pharmacology ; Immunology Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; 3D Printing in Biomedical Research
Authors: Nathan Zhao | Zubaer M. Hossain
Source: ChemRxiv (preprint, 2023-10-09)
Field: Materials Science — Materials Chemistry

Novel Structural Reorientation and Distinct Material Anisotropy in Phosphorene Phosphorene, a puckered 2D allotrope of phosphorus, has shown high carrier mobility and high surface-area to volume ratio allowing for many multifunctional applications. Because of this, phosphorene has seen much interest from industries such as electronics, photonics, biomedics, linear polarizers, and plasmonics. One characteristic contributing to its wide attention in varying industries is its unique asymmetric lattice structure, resulting in phosphorene’s incredible in-plane anisotropy in thermal, electrical, optical, and phonon properties. In this research, we utilize Density Functional Theory (DFT) simulations to analyze phosphorene’s anisotropic character under heavy uniaxial deformation to near-fracture strain levels. Our results suggest a novel anisotropic behavior of phosphorene, where a structural reorientation occurs when strain is applied in the zigzag direction at a strain level of 24%. Despite tensile strain application, the material surprisingly contracts. The material undergoes a 90° reorientation, experiencing distinct changes in mechanical, electronic, and orbital characteristics. Our research explains the motivation behind this change, while also offering the conditions of when reorientations and material fractures may occur. Apart from such, we analyze phosphorene’s mechanical, electronic, and orbital response to deformation at different angles, providing fundamental insights into phosphorene’s unique behavior. We then discuss these findings’ possible applications within flexible electronics, allowing for advancements in creating prosthetics, bendable displays, and wearable electronics. Phosphorene ; Materials science ; Anisotropy ; Zigzag ; Condensed matter physics ; Electronics ; Flexible electronics ; Deformation (meteorology) ; Photonics ; Phonon ; Density functional theory ; Nanotechnology ; Optoelectronics ; Engineering physics ; Composite material ; Optics ; Band gap ; Physics ; Electrical engineering ; Chemistry ; Engineering ; Computational chemistry MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; 2D Materials and Applications
Authors: Yu Jin | Victor Wen‐zhe Yu | Marco Govoni | Andrew Xu | Giulia Galli
Source: arXiv (Cornell University) (preprint, 2023-09-07)
Field: Materials Science — Materials Chemistry

Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU and CPU based architectures, along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states, in order to interpret and predict optical absorption and emission mechanisms in spin-defects. Time-dependent density functional theory ; Excited state ; Density functional theory ; Vacancy defect ; Semiconductor ; Materials science ; Silicon carbide ; Crystallographic defect ; Diamond ; Atomic physics ; Condensed matter physics ; Molecular physics ; Physics ; Chemistry ; Optoelectronics ; Computational chemistry Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; Semiconductor materials and devices
Authors: Erfan Norian | Mona Abdi | Bandar Astinchap
Source: Research Square (preprint, 2023-11-02)
Field: Materials Science — Materials Chemistry

Theoretical perspective on the electronic, magnetic and thermodynamic properties of T-graphene: the tight-binding approach <title>Abstract</title> T-graphene has four atoms in its unit cell and is a member of the graphene allotrope family. In this essay, our computations were done using the tight-binding approach and in the presence of an external magnetic field. Also, the Density of states (DOS), electronic heat capacity, and Pauli susceptibility of T-graphene monolayer under the influence of parameters such as external magnetic field, temperature, and strain have been studied with the help of Green's function model. The evaluation results on the band structure of T-graphene indicate that energy levels lower than the Fermi level of this material reflect the nature of superconductivity. On the other hand, the metallic property is evident in the DOS and band structure for the T-graphene monolayer. Observations of the electronic heat capacity's temperature dependence illustrate variable states, showing an increase under external magnetic field and tensile biaxial strain and a decrease under compressive biaxial strain. On the other hand, studies on the Pauli susceptibility under the control of different parameters show the paramagnetic property of the T-graphene monolayer. Graphene ; Condensed matter physics ; Pauli exclusion principle ; Paramagnetism ; Materials science ; Density of states ; Superconductivity ; Monolayer ; Tight binding ; Fermi level ; Fermi energy ; Magnetic field ; Heat capacity ; Electronic band structure ; Electronic structure ; Nanotechnology ; Physics ; Quantum mechanics ; Electron Graphene research and applications ; 2D Materials and Applications ; Quantum and electron transport phenomena
Authors: Keiichiro Takahashi | Hiroshi Mamitsuka | Masatoshi Tosaka | Nanyi Zhu | Shigeru Yamago
Source: ChemRxiv (preprint, 2023-12-13)
Field: Materials Science — Materials Chemistry

CoPolDB: A Copolymerization Database for Radical Polymerization Although a large amount of knowledge on copolymers and coplymerization has been already accumulated in literature, there are no freely available databases with a proper graphical user interface (GUI) on copolymerization. Focusing on copolymerization with only two types of monomers (due to the focus on fundamentals) and copolymerization in radical polymerization, i.e. the most major polymerization, we present CoPolDB, a database of copolymerization with numerous helpful GUI functions, including two: 1) graphically showing multiple connections (with different reactivity ratios) between two monomers and the corresponding copolymer, assisting users' intuitive understanding, and 2) providing a list of alternative monomers for each monomer pair, according to the similarity to the original monomer. We believe that CoPolDB is a useful resource to understand the current copolymerization status entirely and comprehensively as well as an inspiring tool to promote polymer chemistry research. CoPolDB is available via https://www.copoldb.jp/. Copolymer ; Monomer ; Polymerization ; Polymer chemistry ; Reactivity (psychology) ; Computer science ; Polymer ; Polymer science ; Materials science ; Chemistry ; Organic chemistry Machine Learning in Materials Science ; Advanced Polymer Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis
Authors: Mustafa K. Ibrahim | S. N. Saud
Source: Research Square (preprint, 2023-10-23)
Field: Materials Science — Materials Chemistry

Unravelling Role of the Microwave Sintering Effects on Microstructure, Density, and Corrosion Behavior of porous Ti-13.3at.% Nb Shape Memory Alloys Abstract This study investigates the impact of microwave sintering on the microstructure, density, and corrosion behaviour of porous Ti-13.3at.% Nb shape memory alloys (SMAs). The alloys were subjected to microwave sintering at 800°C and 1100°C for 20 and 40 minutes, focusing on understanding the structural changes and corrosion resistance. Microstructural characterization, including scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and electron backscatter diffraction (EBSD), were performed. The results revealed the formation of two distinct needle-like morphologies: straight and cross-linked needles (β SC ) and irregular lines or spaghetti-like needles (β S ). The area fraction of these needle structures increased with prolonged sintering duration and elevated sintering temperature, indicating enhanced diffusion between Ti and Nb elements. Density measurements showed a range of 73-75.5%, with the highest density (75.5%) achieved for samples sintered at 800°C for 40 minutes. However, a lower density (73%) was observed for samples sintered at 1100°C for 20 minutes, attributed to the rapid heating rate of microwave sintering. Corrosion characteristics were evaluated using potentiodynamic polarization (PDP) and electrochemical impedance spectra (EIS) in simulated body fluid (SBF). The corrosion behaviour was significantly influenced by sintering temperature rather than sintering duration. Samples sintered at 1100°C exhibited larger capacitive loops on their Nyquist plots compared to those sintered at 800°C, indicating improved corrosion resistance. With the 800°C sintering temperature, the sintering duration had a less pronounced impact on corrosion behaviour. The EBSD analysis revealed that Ti-Nb diffusion predominantly occurred at grain boundaries, with reduced diffusion in areas further from the grain boundaries. In conclusion, this study elucidates the profound influence of microwave sintering parameters on the microstructure and corrosion behaviour of porous Ti-13.3at.% Nb SMAs. The findings provide valuable insights into optimizing the sintering process for enhanced material properties, offering potential applications in biocompatible and corrosion-resistant engineering components. Sintering ; Materials science ; Microstructure ; Corrosion ; Electron backscatter diffraction ; Scanning electron microscope ; Dielectric spectroscopy ; Metallurgy ; Porosity ; Composite material ; Electrochemistry ; Chemistry ; Electrode Titanium Alloys Microstructure and Properties ; Advanced materials and composites ; Intermetallics and Advanced Alloy Properties
Authors: Chi Ho Wong | Yan Ming Yeung | Xin Zhao | Wing‐Cheung Law | Chak Yin Tang | Chee Leung Mak | Chi Wah Leung | ﻿Lei Shi | Rolf Lortz
Source: arXiv (Cornell University) (preprint, 2023-01-19)
Field: Materials Science — Materials Chemistry

Simulation of environmental impacts on the synthesis of carbyne with more than 6000 atoms for emerging continuously tunable energy barriers in CNT-based transistors Transistors made up of carbon nanotubes CNT have demonstrated excellent current-voltage characteristics which outperform some high-grade silicon-based transistors. A continuously tunable energy barrier across semiconductor interfaces is desired to make the CNT-based transistors more robust. Despite the direct band gap of carbyne inside a CNT can be widely tuned by strain, the size of carbyne cannot be controlled easily. The production of a monoatomic chain with more than 6000 carbon atoms is an enormous technological challenge. To predict the optimal chain length of a carbyne in different molecular environments, we have developed a Monte Carlo model in which a finite-length carbyne with a size of 4000-15000 atoms is encapsulated by a CNT at finite temperatures. Our simulation shows that the stability of the carbyne@nanotube is strongly influenced by the nature and porosity of the CNT, the external pressure, the temperature and the chain length. We have observed an initiation of chain-breaking process in a compressed carbyne@nanotube. Our work provides much needed input for optimising the carbyne length to produce carbon chains much longer than 6000 atoms at ~300K. Design rules are proposed for synthesizing ~1% strained carbyne@(6,5)CNT as a component in CNT-based transistors to tune the energy barriers continuously. Carbyne ; Materials science ; Carbon nanotube ; Nanotechnology ; Transistor ; Carbon fibers ; Optoelectronics ; Voltage ; Chemistry ; Composite material ; Composite number ; Electrical engineering ; Organic chemistry ; Engineering Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications ; Diamond and Carbon-based Materials Research
Authors: Prabodh V. Sapkale | Avinash Patil | Sandeep R. Patil | Smt Sharadchandrika | Suresh S. Patil | Suresh Patil | M Akram | M Iqbal | M Daniyal | A Khan | F Cheng | D Guo | M London | E Gallo | R Shah | D Shah | S Rebuzzi | R Alfieri | La Monica | S Minari | R Petronini | P Tiseo | M | P Arora | V Arora | H Lamba | D Wadhwa | Graham Lawton | Haitao Ji | Pavel Martse | Linda Roman | Richard Silverman | B Burkhart | C Schwalen | G Mann | J Naismith | D Mitchell | Sr Pattan | B Grybait | R Vaickelionien | M Stasevych | Komarovska | O Porokhnyavets | K Kantminien | V Novikov | V Mickeviius | Chang-Ling Liu | Zheng-Ming Li | A Th | Chaviara | Glhan Turan-Zitouni | A Petrou | M Fesatidou | A Geronikaki | H Kaur | A Goyal | Z Niu | Y Wang | S Zhang | Y Li | X Chen | S Wang | H Liu | P Sharma | K Bansal | A Sharma | D Sharma | A Deep | T Kimber | Y Chen | A Volkamer | K Lee | K Jeong | Y Lee | J Song | M Kim | G Lee | Y Kim | N Singh | S Tiwari | K Srivastava | M Siddiqi | M Gabr | N El-Gohary | E El-Bendary | M El-Kerdawy | N Ni | A Verma | T Mosmann | E Yuriev | J Holien | P Ramsland | S Kar | J Leszczynski | C Chagas | S Moss | L Alisaraie
Source:  (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Design and synthesis of 2, 4 disubstituted thiazole derivatives as a potential anticancer agent: Molecular docking, synthesis, analysis, and biological activity study Molecular docking studies were performed for the promising compounds to interpret their detected enzymatic activities based on their binding interactions with the receptor. Among the compounds studied, PVS 03 exhibited the highest docking score of -7.811 and had a strong affinity towards the receptor compared to other compounds. It also formed a hydrophobic bond with C10, C17, C18, and C14, which is essential for anticancer activity. All compounds were synthesized by the traditional synthesis method and the reaction was monitored by the TCL method. The percentage yield was calculated in that PVS 01 had a greater yield while PVS 04 showed a lower yield as shown in table 4, also % purity was carried out by the HPLC method in that PVS 10 have a greater purity while PVS 04 have less purity in the series of novel thiazole derivatives. Novel 2, 4 disubstituted thiazole derivatives were synthesized to screen their in vitro anticancer activity against Hep-G2 and MDAMB-231 cell lines. PVS 03 exhibited the best anticancer activity compared to dasatinib. However, PVS 06 and 07 showed no inhibition against MDAMB-231 cells, whilePVS01 to PVS 10 showed no inhibition against Hep-G2 cells. These previous encouraging results of biological evaluation of the newly synthesized thiazole could recommend an excellent framework for the detection of new potent antitumor leads. Overall, these findings suggest that the novel thiazole derivatives could be potential candidates for the development of EGFR inhibitors with improved anticancer activity. Thiazole ; Docking (animal) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Pharmacology ; Biology ; Medicine Synthesis and biological activity
Authors: Line Mouaffac | Karen Palacio‐Rodríguez | Fabio Pietrucci
Source: arXiv (Cornell University) (preprint, 2023-02-24)
Field: Materials Science — Materials Chemistry

Optimal reaction coordinates and kinetic rates from the projected dynamics of transition paths Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algorithm that tackles the two problems at once: starting from a limited number of reactive molecular dynamics trajectories (transition paths), we automatically generate with a Monte Carlo approach a sequence of different reaction coordinates that progressively reduce the kinetic rate of their projected effective dynamics. Based on a variational principle, the minimal rate accurately approximates the exact one, and it corresponds to the optimal reaction coordinate. After benchmarking the method on an analytic double-well system, we apply it to complex atomistic systems: the interaction of carbon nanoparticles of different sizes in water. Reaction coordinate ; Kinetic energy ; Kinetic Monte Carlo ; Statistical physics ; Molecular dynamics ; Reaction rate ; Monte Carlo method ; Sequence (biology) ; Computer science ; Physics ; Chemistry ; Mathematics ; Computational chemistry ; Classical mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Molecular Junctions and Nanostructures
Authors: A. Simon | Jens Weimar | Georg Martius | Martin Oettel
Source: arXiv (Cornell University) (preprint, 2023-11-07)
Field: Materials Science — Materials Chemistry

Machine learning of a density functional for anisotropic patchy particles Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here we formulate an approach to the Kern-Frenkel model via classical density functional theory to describe the positionally and orientationally resolved equilibrium density distributions in flat wall geometries. The density functional is split into a reference part for the orientationally averaged density and an orientational part in mean-field approximation. To bring the orientational part into a kernel form suitable for machine learning techniques, an expansion into orientational invariants and the proper incorporation of single-particle symmetries is formulated. The mean-field kernel is constructed via machine learning on the basis of hard wall simulation data. Results are compared to the well-known random-phase approximation which strongly underestimates the orientational correlations close to the wall. Successes and shortcomings of the mean-field treatment of the orientational part are highlighted and perspectives are given for attaining a full density functional via machine learning. Anisotropy ; Statistical physics ; Kernel (algebra) ; Density functional theory ; Mean field theory ; Homogeneous space ; Field (mathematics) ; Basis (linear algebra) ; Physics ; Condensed matter physics ; Mathematics ; Geometry ; Quantum mechanics ; Combinatorics Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Enhanced Oil Recovery Techniques
Authors: Zhang, Jingjing | Shang Chen | Guoshuai Du | Yunfei Yu | Wuxiao Han | Qinglin Xia | Ke Jin | Yabin Chen
Source: arXiv (Cornell University) (preprint, 2023-09-28)
Field: Materials Science — Materials Chemistry

Experimental observation of highly anisotropic elastic properties of two-dimensional black arsenic Anisotropic two-dimensional layered materials with low-symmetric lattices have attracted increasing attention due to their unique orientation-dependent mechanical properties. Black arsenic (b-As), with the puckered structure, exhibits extreme in-plane anisotropy in optical, electrical and thermal properties. However, experimental research on mechanical properties of b-As is very rare, although theoretical calculations predicted the exotic elastic properties of b-As, such as anisotropic Young's modulus and negative Poisson's ratio. Herein, experimental observations on highly anisotropic elastic properties of b-As were demonstrated using our developed in situ tensile straining setup based on the effective microelectromechanical system. The cyclic and repeatable load-displacement curves proved that Young's modulus along zigzag direction was ~1.6 times greater than that along armchair direction, while the anisotropic ratio of ultimate strain reached ~2.5, attributed to hinge structure in armchair direction. This study could provide significant insights to design novel anisotropic materials and explore their potential applications in nanomechanics and nanodevices. Anisotropy ; Materials science ; Zigzag ; Modulus ; Nanomechanics ; Poisson's ratio ; Elastic modulus ; Displacement (psychology) ; Ultimate tensile strength ; Condensed matter physics ; Composite material ; Nanotechnology ; Optics ; Poisson distribution ; Geometry ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research