jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shereen M. Hamdy | Amal W. Danial | Sanaa M. F. Gad El-Rab | Ahmed A. M. Shoreit | Abd El‐Latif Hesham
Source: BMC Microbiology (article, 2022-07-22)
Field: Materials Science — Biomaterials

Production and optimization of bioplastic (Polyhydroxybutyrate) from Bacillus cereus strain SH-02 using response surface methodology PHB-producing strain was identified as Bacillus cereus SH-02 (OM992297). Under optimum conditions from RSM analysis, the maximum PHB content and concentration of this strain can reach (3100.799 mg/L and 28.799%); respectively. FTIR, NMR, and Mass spectrometry were used to confirm the polymer as PHB. Our results demonstrated that optimization using RSM is one of the strategies used for reducing the production cost. RSM can determine the optimal factors to produce the polymer in a better way and in a larger quantity without consuming time. Polyhydroxybutyrate ; Response surface methodology ; Bacillus cereus ; Biopolymer ; Food science ; Bioplastic ; Strain (injury) ; Fermentation ; Industrial microbiology ; Biology ; Bacteria ; Chemistry ; Chromatography ; Polymer ; Organic chemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: H.O. Tekın | Ghada ALMisned | G. Süsoy | Hesham M.H. Zakaly | Shams A.M. Issa | Gökhan Kılıç | Y. S. Rammah | G. Lakshminarayana | Antoaneta Ene
Source: Open Chemistry (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

A detailed investigation on highly dense CuZr bulk metallic glasses for shielding purposes Abstract Gamma-ray shielding properties of eight different metallic glasses based on Cu x Zr100- x : x = 35 (Cu35Zr65) − 70 (Cu70Zr30) were determined using Monte Carlo simulations and Phy-X/PSD software. A typical gamma-ray transmission setup has been modeled in MCNPX Monte Carlo code. The general trend of the linear attenuation coefficients ( μ ) was reported as ( μ ) Cu35Zr65 &lt; ( μ ) Cu40Zr60 &lt; ( μ ) Cu45Zr55 &lt; ( μ ) Cu50Zr50 &lt; ( μ ) Cu55Zr45 &lt; ( μ ) Cu60Zr40 &lt; ( μ ) Cu65Zr35 &lt; ( μ ) Cu70Zr30 . In terms of half value layer (HVL) values, the Cu35Zr65 sample has the highest value (2.984 cm) and the Cu70Zr30 sample has the lowest value (2.769 cm) at 8 MeV photon energy. The mean free path (MFP) values were 4.305 and 3.995 cm for Cu35Zr65 and Cu70Zr30 samples, respectively. Generally, MFP and HVL values of the studied glasses were reported as (MFP,HVL) Cu35Zr65 &gt; (MFP,HVL) Cu40Zr60 &gt; (MFP,HVL) Cu45Zr55 &gt; (MFP,HVL) Cu50Zr50 &gt; (MFP,HVL) Cu55Zr45 &gt; (MFP,HVL) Cu60Zr40 &gt; (MFP,HVL) Cu65Zr35 &gt; (MFP,HVL) Cu70Zr30 for all photon energy range. The Cu70Zr30 sample showed maximum values of both the effective conductivity ( C eff ) and effective electron density ( N eff ). In addition, the Cu70Zr30 sample has minimum exposure and energy absorption buildup factor (EBF and EABF) values at all studied gamma-ray energies. The results revealed that the Cu70Zr30 sample has superior attenuation properties among all studied samples. Half-value layer ; Mean free path ; Materials science ; Photon energy ; Attenuation ; Monte Carlo method ; Electromagnetic shielding ; Electron ; Photon ; Analytical Chemistry (journal) ; Physics ; Optics ; Nuclear physics ; Chemistry ; Composite material ; Mathematics Radiation Shielding Materials Analysis ; Glass properties and applications ; Nuclear materials and radiation effects
Authors: Changpeng Lin | Samuel Poncé | Nicola Marzari
Source: npj Computational Materials (article, 2022-11-15)
Field: Materials Science — Materials Chemistry

General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials Abstract The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general invariance and equilibrium conditions of the lattice potential; these allow to recover the quadratic dispersions of flexural phonons in low-dimensional materials, in agreement with the phenomenological model for long-wavelength bending modes. We also prove that for any low-dimensional material the bending modes can have a purely out-of-plane polarization in the vacuum direction and a quadratic dispersion in the long-wavelength limit. In addition, we propose an effective approach to treat invariance conditions in crystals with non-vanishing Born effective charges where the long-range dipole-dipole interactions induce a contribution to the lattice potential and stress tensor. Our approach is successfully applied to the phonon dispersions of 158 two-dimensional materials, highlighting its critical relevance in the study of phonon-mediated properties of low-dimensional materials. Phonon ; Long wavelength limit ; Condensed matter physics ; Quadratic equation ; Physics ; Lattice (music) ; Discrete dipole approximation ; Wavelength ; Dipole ; Materials science ; Quantum mechanics ; Geometry ; Mathematics Thermal properties of materials ; High-pressure geophysics and materials ; Topological Materials and Phenomena
Authors: Patricia Skowronek | Florian Krohs | Markus Lubeck | Georg Wallmann | Ericka C M Itang | Polina Koval | Maria Wahle | Marvin Thielert | Florian Meier | Sander Willems | Oliver Raether | Matthias Mann
Source: Molecular & Cellular Proteomics (article, 2022-12-21)
Field: Chemistry — Spectroscopy

Synchro-PASEF Allows Precursor-Specific Fragment Ion Extraction and Interference Removal in Data-Independent Acquisition Data-independent acquisition (DIA) methods have become increasingly popular in mass spectrometry-based proteomics because they enable continuous acquisition of fragment spectra for all precursors simultaneously. However, these advantages come with the challenge of correctly reconstructing the precursor-fragment relationships in these highly convoluted spectra for reliable identification and quantification. Here, we introduce a scan mode for the combination of trapped ion mobility spectrometry with parallel accumulation-serial fragmentation (PASEF) that seamlessly and continuously follows the natural shape of the ion cloud in ion mobility and peptide precursor mass dimensions. Termed synchro-PASEF, it increases the detected fragment ion current several-fold at sub-second cycle times. Consecutive quadrupole selection windows move synchronously through the mass and ion mobility range. In this process, the quadrupole slices through the peptide precursors, which separates fragment ion signals of each precursor into adjacent synchro-PASEF scans. This precisely defines precursor-fragment relationships in ion mobility and mass dimensions and effectively deconvolutes the DIA fragment space. Importantly, the partitioned parts of the fragment ion transitions provide a further dimension of specificity via a lock-and-key mechanism. This is also advantageous for quantification, where signals from interfering precursors in the DIA selection window do not affect all partitions of the fragment ion, allowing to retain only the specific parts for quantification. Overall, we establish the defining features of synchro-PASEF and explore its potential for proteomic analyses. Fragment (logic) ; Interference (communication) ; Extraction (chemistry) ; Synchro ; Chemistry ; Computer science ; Chromatography ; Algorithm ; Physics ; Telecommunications Mass Spectrometry Techniques and Applications ; Nuclear Physics and Applications ; Ion-surface interactions and analysis
Authors: Linglong Li | Meng Wang | Yadong Zhou | Yang Zhang | Fan Zhang | Yongshun Wu | Yujia Wang | Yingjie Lyu | Nianpeng Lu | Guopeng Wang | Huining Peng | Shengchun Shen | Yingge Du | Zihua Zhu | Ce‐Wen Nan | Pu Yu
Source: Nature Materials (article, 2022-09-29)
Field: Materials Science — Polymers and Plastics

Manipulating the insulator–metal transition through tip-induced hydrogenation Materials science ; Insulator (electricity) ; Electric field ; Nanoscopic scale ; Ionic bonding ; Nanotechnology ; Dehydrogenation ; Optoelectronics ; Miniaturization ; Hydrogen ; Metal–insulator transition ; Electrochromism ; Chemical physics ; Metal ; Catalysis ; Ion ; Electrode ; Chemistry Transition Metal Oxide Nanomaterials ; Advanced Memory and Neural Computing ; Perovskite Materials and Applications
Authors: Naeemeh Peidavosi | Mahmoud Azami | Nima Beheshtizadeh | Ahmad Ramazani
Source: Scientific Reports (article, 2022-12-02)
Field: Materials Science — Biomaterials

Piezoelectric conductive electrospun nanocomposite PCL/Polyaniline/Barium Titanate scaffold for tissue engineering applications Recent trends in tissue engineering technology have switched to electrical potentials generated through bioactive scaffolds regarding their appropriate effects on cell behaviors. Preparing a piezo-electrical stimuli scaffold with high electrical conductivity for bone and cartilage tissue regeneration is the ultimate goal of the present study. Here, Barium Titanate nanoparticles (BaTiO<sub>3</sub> NPs) were used as piezoelectric material and highly conductive binary doped Polyaniline nanoparticles (PANI NPs) were synthesized by oxidative polymerization. Polycaprolactone (PCL) was applied as carrier substrate polymer and conductive spun nanofibrous scaffolds of PCL/PANI composites were prepared in two different amounts of PANI (3 and 5 wt.%). The conductivity of PCL/PANI nanofibers has been analyzed by standard four probes test. Based on the obtained results, the PCL/PANI5 (with 5 wt.% PANI) was selected due to the superior electrical conductivity of 8.06 × 10<sup>-4</sup> s cm <sup>- 1</sup>. Moreover, the piezoelectric nanofibrous scaffolds of PCL/BT composite were electrospun in three different amounts of BT (20, 30, and 40 wt.%). To investigate the synergic effect of conductive PANI and piezoelectric BT, ternary nanocomposite scaffolds of PCL/PANI/BT were prepared using the dual jet electrospinning technique. The piezoelectric properties have been analyzed by determining the produced voltage. The morphological assessment, contact angle, mechanical test, and MTT assay have been conducted to evaluate other properties including biocompatibility of nanofibrous scaffolds. The PCL/PANI5/BT40 composite resulted in an unprecedented voltage of 1.9 Volt. SEM results confirm that BT NPs have been distributed and embedded inside PCL fibers quite appropriately. Also, the chosen scaffolds were homogeneously intertwined and possessed an average fiber diameter of 288 ± 180 nm, and a contact angle of 92 ± 7°, making it a desirable surface for cell attachment and protein interactions. Moreover, Young's modulus, ultimate tensile stress, and elongation were obtained as 11 ± 1 MPa, 5 ± 0.6 MPa, and 109 ± 15% respectively. Obtained results assert the novel potential of piezo-electrical stimuli conductive nanocomposite scaffold for tissue engineering applications. Materials science ; Electrospinning ; Barium titanate ; Polycaprolactone ; Biocompatibility ; Nanocomposite ; Composite material ; Nanofiber ; Polyaniline ; Scaffold ; Composite number ; Tissue engineering ; Nanoparticle ; Ceramic ; Polymer ; Biomedical engineering ; Nanotechnology ; Polymerization Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Bone Tissue Engineering Materials
Authors: Mohammadreza Lalegani Dezaki | Mahdi Bodaghi | Ahmad Serjouei | Shukri Afazov | Ali Zolfagharian
Source: Sensors and Actuators A Physical (article, 2022-07-23)
Field: Materials Science — Materials Chemistry

Adaptive reversible composite-based shape memory alloy soft actuators This research demonstrates how a combination of two-way shape memory alloy (SMA), low-temperature liquid epoxy cure composites, and fibre reinforced plastic (FRP) may be utilised to create a novel reversible actuator with built driven functionality. The novelty of this work is that the actuator can reverse its original shape and be mounted on different customized structures. The strategy is based on a knowledge of SMA wires and the manufacturing principle underlying composite structure, as well as experiments to see how soft SMA-FRP can be programmed to bend. The folding mechanism is studied in terms of fabrication factors such as SMA training and strong interfacial bonding between SMA and epoxy resin, which influence the programming process and shape change. The two-way SMA wires are trained using the pre-straining method to programme the SMAs. The technique has been used to assemble the SMA wires with bond reliability to enhance the actuator interface's thermal behaviour. The SMA elements are directly inserted into FRP strips and epoxy resin is used as an adhesive, resulting in dynamic hybrid composites. The module is actuated using an electrical board with a current value between 3 and 6 A. The robustness, controllability, mechanical properties, and 500 life cycles of the actuator are tested. Results indicate a bending angle of 58 with 30 mm of deflection in 7 s after actuating the module. Also, 3D printing is used to print a gripper inspired by human fingers and a structure to lift various weights. The actuator's performance as a soft gripper is reliable in terms of grasping objects of different shapes. Shape-memory alloy ; SMA* ; Actuator ; Materials science ; Composite material ; Epoxy ; Deflection (physics) ; Composite number ; Shape-memory polymer ; Fibre-reinforced plastic ; Mechanical engineering ; Structural engineering ; Computer science ; Engineering Shape Memory Alloy Transformations ; Soft Robotics and Applications ; Polymer composites and self-healing
Authors: Kato Bredael | Silke Geurs | Dorien Clarisse | Karolien De Bosscher | Matthias D’hooghe
Source: Journal of Chemistry (article, 2022-05-19)
Field: Chemistry — Organic Chemistry

Carboxylic Acid Bioisosteres in Medicinal Chemistry: Synthesis and Properties Lead optimization represents the tedious process of fine-tuning lead compounds from biologically active hits to suitable drug candidates for clinical trials. By chemically modifying a hit structure, an improved compound can be obtained in terms of activity, selectivity, and pharmacokinetic ADME (absorption, distribution, metabolism, and excretion) properties. The carboxylic acid moiety is known to be a crucial functionality in many pharmaceutically active compounds. Despite its common use as a key functionality in drugs, its presence in a lead molecule is often associated with poor pharmacokinetic properties and toxicity. In this literature overview, we discuss how the shortcomings of a carboxylic acid can be circumvented by replacing this functionality with bioisosteres. In this way, the positive aspects of this moiety, such as its activity, for example, by virtue of its capacity to form hydrogen bonds, can be maintained or even improved. To that end, we provide an overview of the most promising carboxylic acid bioisosteres and discuss a selection of synthetic routes towards the main functionalities. Chemistry ; Moiety ; ADME ; Carboxylic acid ; Combinatorial chemistry ; Lead compound ; Drug discovery ; Organic chemistry ; Biochemistry ; In vitro Synthesis of Tetrazole Derivatives ; Chemistry and Chemical Engineering ; Computational Drug Discovery Methods
Authors: Xin Jin | Sifan Li | Lifang Guo | Jianli Hua | Da‐Hui Qu | Jianhua Su | Zhiyun Zhang | He Tian
Source: Journal of the American Chemical Society (article, 2022-03-08)
Field: Chemistry — Organic Chemistry

Interplay of Steric Effects and Aromaticity Reversals to Expand the Structural/Electronic Responses of Dihydrophenazines To gain insights into the coupling of conformational and electronic variables, we exploited steric hindrance to modulate a polycyclic skeleton with a bent conformation in the S<sub>0</sub> state and a twisted conformation in the S<sub>1</sub> state under the guidance of photoexcited aromaticity reversals. Polycyclic 5,10-dihydrophenazine (<b>DHP</b>) adopted a bent structure in S<sub>0</sub> but involved a bent-to-planar transformation in S<sub>1</sub> due to the excited-state aromaticity of the 8π-electron central ring. The <i>N</i>,<i>N</i>'-locations and 1,4,6,9-sites of the <b>DHP</b> skeleton provided a versatile chemical handle for fine-tuning intramolecular steric hindrance. Specifically, <i>N</i>,<i>N</i>'-diphenyl-5,10-dihydrophenazine (<b>DPP-00</b>) and its derivatives <b>DPP-10</b>-<b>DPP-22</b> were synthesized with different numbers of methyl groups on the 1,4,6,9-sites. X-ray crystal analyses suggested that the <b>DHP</b> skeletons of <b>DPP-00</b>-<b>DPP-22</b> had more bending configurations along the N···N axis with an increase in the number of methyl groups. Following the bending-promoted interruption of π-conjugation, the absorption spectra of <b>DPP-00</b>-<b>DPP-22</b> significantly blue-shifted from 416 to 324 nm. By contrast, the emission bands exhibited a reverse shift to longer wavelengths from 459 to 584 nm as the number of methyl substituents increased. Theoretical calculations revealed that introducing methyl groups caused the planar <b>DHP</b> skeleton in S<sub>1</sub> to further twist along the N···N axis, resulting in a twisted high-strain conformation. The greater Stokes shift of the more steric-hindered structure can be attributed to the release of larger strain and aromatic stabilization energy. This research highlighted the potential promise associated with the interplay of steric effects and aromaticity reversals in a single fluorophore. Steric effects ; Chemistry ; Bent molecular geometry ; Aromaticity ; Intramolecular force ; Crystallography ; Electronic effect ; Stereochemistry ; Ring (chemistry) ; Molecule Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Remya Rajan Renuka | Angeline Julius | Thodhal Yoganandham Suman | V. Mohanavel | Alagar Karthick | C Pazhanimuthu | Antony V. Samrot | M. Muhibbullah
Source: Journal of Nanomaterials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Role of Nanoparticles in Biodegradation and Their Importance in Environmental and Biomedical Applications In recent decades, research in nanomaterial specific to biodegradation has gained attraction owing to its physicochemical characteristics. Biodegradation is the main strategy used in the management of wastes. The role of nanoparticles helps in controlling the biodegradation rate. The biodegradation might not be quite effective in certain cases like high chemical deposition, due to its toxic nature towards microorganisms. The conventional strategies demonstrated a limited use of nature source, and this could be overcome through microbes and enzyme‐based biodegradation. Nanoparticles have improved the biodegradation rate through low‐density polyethylene development, thereby corrupting microbes. Thus, a major problem is confronted. Though innovation in science had a great impact in everyone’s life, it also has a negative impact through the increased use of toxic materials. Recent development and use of biodegradable nano‐based compounds have led to many secured forms of nanomedicines. In this review, we would discuss the more recent findings of nanoparticles related to biodegradation applications and elaborate how their characteristics could influence in various biomedical applications. Materials science ; Biodegradation ; Nanoparticle ; Nanotechnology ; Organic chemistry Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Nanoparticle-Based Drug Delivery
Authors: Arash Fattah‐alhosseini | Razieh Chaharmahali | Armin Rajabi | Kazem Babaei | Mosab Kaseem
Source: Journal of Functional Biomaterials (review, 2022-11-30)
Field: Materials Science — Biomaterials

Performance of PEO/Polymer Coatings on the Biodegradability, Antibacterial Effect and Biocompatibility of Mg-Based Materials Magnesium (Mg) alloys have recently attracted attention in biomedicine as biodegradable materials with non-toxic degradable products. Such compounds have become a frontier in the study of biodegradable materials because of their remarkable biomechanical compatibility and superior biocompatibility. The use of Mg-based implants reduces the negative consequences of permanent biological implants by eliminating the necessity for biomaterial surgery following the healing process. However, the quick deterioration, formation of considerable gas of hydrogen volumes and a rise in the body environment pH are obstacles in the application of Mg as an implant material. Hence, compelling advances for erosion resistance and biocompatibility of magnesium and its alloys are noteworthy. Surface modification may be a practical approach because it improves the erosion resistance compared with extensive preparation of a treated surface for progressed bone recovery and cell attachment. Coating produced by plasma electrolytic oxidation (PEO) seems a compelling method in order to enhance magnesium and the properties of its alloys. PEO-formed coatings cannot provide long-term protection in the physiological environment due to their porous nature. Thus, a polymer coating is applied on the porous PEO-formed coating, which is steadily applied on the surface. Polymer coatings improve the biocompatibility properties of Mg and its alloys and increase corrosion resistance. In this article, the most recent advancements in PEO/polymer composite coatings are reviewed, and the biocompatibility of such coatings is examined. Biocompatibility ; Materials science ; Plasma electrolytic oxidation ; Coating ; Corrosion ; Magnesium ; Polymer ; Biomaterial ; Surface modification ; Porosity ; Composite material ; Nanotechnology ; Chemical engineering ; Metallurgy ; Electrolyte ; Chemistry Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Orthopaedic implants and arthroplasty
Authors: Tilal Elsaman | Malik Suliman Mohamed | Eyman Mohamed Eltayib | Hatem A. Abdel-aziz | Abualgasim Elgaili Abdalla | Muhammad Usman Munir | Magdi Awadalla Mohamed
Source: Medicinal Chemistry Research (article, 2022-01-13)
Field: Chemistry — Organic Chemistry

Isatin derivatives as broad-spectrum antiviral agents: the current landscape Isatin ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Drug discovery ; Drug ; Outbreak Synthesis and biological activity ; Biochemical and Molecular Research ; HIV/AIDS drug development and treatment