jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dingsi Li | Shufeng Lin | Jiahui Hao | Baohan He | Huagui Zhang | Mingfeng Chen
Source: International Journal of Molecular Sciences (article, 2023-09-13)
Field: Materials Science — Polymers and Plastics

A Rigid–Flexible and Multi-Siloxane Bridge Strategy for Toughening Epoxy Resin with Promising Flame Retardancy, Mechanical, and Dielectric Properties Developing highly efficient and multifunctional epoxy resins (EPs) that overcome the shortcomings of flammability and brittleness is crucial for pursuing sustainable and safe application but remains a huge challenge. In this paper, a novel biomass-containing intumescent flame retardant containing a rigid-flexible and multi-siloxane bridge structure (DPB) was synthesized using siloxane; 9,10-dihydro-9-oxa-10-phosphaphenanthrene 10-oxide (DOPO); and biomass vanillin. DPB could facilitate the formation of a carbon residual with an intumescent structure, which effectively blocked the propagation of heat and oxygen. As a result, the peak heat release rate (pHRR) and total heat release (THR) of DPB/EP-7.5 decreased by 38.8% and 45.0%, respectively. In terms of mechanical properties, the tensile and flexural elongations at break of DPB/EP-7.5 increased by 77.2% and 105.3%, respectively. Impressively, DPB/EP-7.5 had excellent dielectric properties, with a dielectric constant of 2.5-2.9. This was due to the Si-O bonds (multi-siloxane bridges) contained in DPB/EP, which can quench the polarization behavior of the hydroxyl group. This paper provides a facile strategy for the preparation of multifunctional EP, which will pave the way for the promotion and application of EP in the high-end field. Siloxane ; Materials science ; Epoxy ; Composite material ; Flammability ; Dielectric ; Flexural strength ; Fire retardant ; Ultimate tensile strength ; Polymer Flame retardant materials and properties ; Synthesis and properties of polymers ; Epoxy Resin Curing Processes
Authors: Tillman Brehmer | Benny Duong | Manuela Marquart | Luise Friedemann | Peter J. Faust | Peter Boeker | Matthias Wüst | Jan Leppert
Source: ACS Omega (article, 2023-05-23)
Field: Chemistry — Spectroscopy

Retention Database for Prediction, Simulation, and Optimization of GC Separations This work presents an open source database with suitable retention parameters for prediction and simulation of GC separations and gives a short introduction to three common retention models. Useful computer simulations play an important role to save resources and time in method development in GC. Thermodynamic retention parameters for the ABC model and the <i>K</i>-centric model are determined by isothermal measurements. This standardized procedure of measurements and calculations, presented in this work, have a useful benefit for all chromatographers, analytical chemists, and method developers because it can be used in their own laboratories to simplify the method development. The main benefits as simulations of temperature-programed GC separations are demonstrated and compared to measurements. The observed deviations of predicted retention times are in most cases less than 1%. The database includes more than 900 entries with a large range of compounds such as VOCs, PAHs, FAMEs, PCBs, or allergenic fragrances over 20 different GC columns. Isothermal process ; Retention time ; Work (physics) ; Computer science ; Chemistry ; Range (aeronautics) ; Process engineering ; Database ; Chromatography ; Materials science ; Thermodynamics ; Engineering ; Mechanical engineering Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Chemical Thermodynamics and Molecular Structure
Authors: Luca Salvatore | Francesca Russo | Maria Lucia Natali | Zahra Rajabimashhadi | Sonia Bagheri | Claudio Mele | Francesca Lionetto | Alessandro Sannino | Nunzia Gallo
Source: International Journal of Biological Macromolecules (article, 2023-12-01)
Field: Materials Science — Biomaterials

On the effect of pepsin incubation on type I collagen from horse tendon: Fine tuning of its physico-chemical and rheological properties Type I collagen is commonly recognized as the gold standard biomaterial for the manufacturing of medical devices for health-care related applications. In recent years, with the final aim of developing scaffolds with optimal bioactivity, even more studies focused on the influence of processing parameters on collagen properties, since processing can strongly affect the architecture of collagen at various length scales and, consequently, scaffolds macroscopic performances. The ability to finely tune scaffold properties in order to closely mimic the tissues' hierarchical features, preserving collagen's natural conformation, is actually of great interest. In this work, the effect of the pepsin-based extraction step on the material final properties was investigated. Thus, the physico-chemical properties of fibrillar type I collagens upon being extracted under various conditions were analyzed in depth. Correlations of collagen structure at the supramolecular scale with its microstructural properties were done, confirming the possibility of tuning rheological, viscoelastic and degradation properties of fibrillar type I collagen. Rheology ; Biomaterial ; Pepsin ; Viscoelasticity ; Chemistry ; Type I collagen ; Biomedical engineering ; Biophysics ; Scaffold ; Extraction (chemistry) ; Chemical engineering ; Materials science ; Nanotechnology ; Composite material ; Chromatography ; Biochemistry ; Enzyme Collagen: Extraction and Characterization ; Material Properties and Processing ; Tribology and Lubrication Engineering
Authors: Xuemei Wang | Hao‐Yi Huang | Yi‐Min Tu | Zhongzheng Cai | Jian‐Bo Zhu
Source: Polymer Chemistry (article, 2023-01-01)
Field: Materials Science — Biomaterials

Naphthalene engineering of chemically recyclable polyesters with enhanced thermal and mechanical properties Monomer design strategy via functional substitution served as a powerful tool to improve chemical recyclability of the resulting polymers and fine-tune their thermal and mechanical properties. Polyester ; Naphthalene ; Monomer ; Polymer ; Thermal ; Substitution (logic) ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Computer science ; Engineering biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Synthetic Organic Chemistry Methods
Authors: Giovanni M. Beneventi | Marcel Krug | D.L. Reger | Norbert Jux | Dirk M. Guldi
Source: Journal of Photochemistry and Photobiology C Photochemistry Reviews (article, 2023-06-03)
Field: Materials Science — Materials Chemistry

Towards understanding the competition of electron and energy transfer in “molecular” nanographenes on the example of hexa-peri-hexabenzocoronene Nanotechnology ; Covalent bond ; Electron transfer ; Energy transfer ; Excited state ; Materials science ; Chemistry ; Chemical physics ; Photochemistry ; Physics ; Atomic physics ; Organic chemistry Graphene research and applications ; Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry
Authors: Aliakbar Mohammadlou | Ankush Chakraborty | Mitchell Maday | Xiaopeng Yin | Zheng Li | Hadi Gholami | Kumar Dilip Ashtekar | Richard J. Staples | William D. Wulff | Babak Borhan
Source: ACS Catalysis (article, 2023-12-20)
Field: Chemistry — Inorganic Chemistry

Structure Guided Design of VANOL-Imidodiphosphorimidate Catalysts for the Catalytic Enantioselective Bromospiroketalization Reaction This report presents a structure-guided approach for the optimization of VANOL-derived imidodiphosphorimidates as catalysts for the halonium-ion-induced spiroketalization reaction. Fine tuning of the catalyst active site, alongside enhanced acidity, was required to achieve high catalytic activity for the spiroketalization reaction. A wide range of substrates was well tolerated yielding halogenated spiroketals in high yields, diastereoselectivities, and enantioselectivities. Catalysis ; Enantioselective synthesis ; Chemistry ; Combinatorial chemistry ; Reaction conditions ; Organic chemistry Vanadium and Halogenation Chemistry ; Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions
Authors: Franziska Lübkemann‐Warwas | Irene Morales | Nadja C. Bigall
Source: Small Structures (article, 2023-06-02)
Field: Materials Science — Materials Chemistry

Recent Advances in Functional Nanoparticle Assemblies Assemblies of colloidal nanoparticles (NPs) into various functional superstructures, such as ordered or nonordered, microscopic or macroscopic, and templated or self‐supported, have recently attracted a lot of research interest. The continuous development of colloidal nanoparticle synthesis enables a fine‐tuning of the structure and properties of such functional superstructures leading to numerous new applications. Herein, it is aimed to summarize a variety of assemblies based on ordered self‐assembled NPs, e.g., stacked nanoplatelets, and nonordered self‐assembled NPs, e.g., nanoparticle‐based aerogels and cryoaerogels, systems ranging from the microscopic to the macroscopic range. Depending on the materials of the nanoparticle building blocks used, e.g., metallic, magnetic, semiconducting, or their combination in hybrid systems, both ordered and nonordered assemblies yield interesting properties for a wide variety of applications, such as catalysis, photocatalysis, or sensing, which are highlighted and discussed. Nanotechnology ; Materials science ; Nanoparticle ; Photocatalysis ; Colloid ; Self-assembly ; Catalysis ; Chemistry ; Organic chemistry Quantum Dots Synthesis And Properties ; Pickering emulsions and particle stabilization ; Advanced Photocatalysis Techniques
Authors: Martina Ferri | Emanoele Maria Santos Chiromito | Antônio J. F. Carvalho | Davide Morselli | Micaela Degli Esposti | Paola Fabbri
Source: Polymers (article, 2023-03-14)
Field: Materials Science — Biomaterials

Fine Tuning of the Mechanical Properties of Bio-Based PHB/Nanofibrillated Cellulose Biocomposites to Prevent Implant Failure Due to the Bone/Implant Stress Shielding Effect A significant mechanical properties mismatch between natural bone and the material forming the orthopedic implant device can lead to its failure due to the inhomogeneous loads distribution, resulting in less dense and more fragile bone tissue (known as the stress shielding effect). The addition of nanofibrillated cellulose (NFC) to biocompatible and bioresorbable poly(3-hydroxybutyrate) (PHB) is proposed in order to tailor the PHB mechanical properties to different bone types. Specifically, the proposed approach offers an effective strategy to develop a supporting material, suitable for bone tissue regeneration, where stiffness, mechanical strength, hardness, and impact resistance can be tuned. The desired homogeneous blend formation and fine-tuning of PHB mechanical properties have been achieved thanks to the specific design and synthesis of a PHB/PEG diblock copolymer that is able to compatibilize the two compounds. Moreover, the typical high hydrophobicity of PHB is significantly reduced when NFC is added in presence of the developed diblock copolymer, thus creating a potential cue for supporting bone tissue growth. Hence, the presented outcomes contribute to the medical community development by translating the research results into clinical practice for designing bio-based materials for prosthetic devices. Materials science ; Stress shielding ; Composite material ; Cellulose ; Copolymer ; Implant ; Electromagnetic shielding ; Biocompatible material ; Biomedical engineering ; Polymer ; Chemical engineering ; Surgery biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Chenghua Deng | Bai‐Qiao Song | Matteo Lusi | Andrey A. Bezrukov | Molly M. Haskins | Mei‐Yan Gao | Yun‐Lei Peng | Jian‐Gong Ma | Peng Cheng | Soumya Mukherjee | Michael J. Zaworotko
Source: Crystal Growth & Design (article, 2023-05-16)
Field: Chemistry — Inorganic Chemistry

Crystal Engineering of a Chiral Crystalline Sponge That Enables Absolute Structure Determination and Enantiomeric Separation Chiral metal-organic materials (CMOMs), can offer molecular binding sites that mimic the enantioselectivity exhibited by biomolecules and are amenable to systematic fine-tuning of structure and properties. Herein, we report that the reaction of Ni(NO<sub>3</sub>)<sub>2</sub>, <i>S</i>-indoline-2-carboxylic acid (<i>S</i>-IDECH), and 4,4'-bipyridine (bipy) afforded a homochiral cationic diamondoid, <b>dia</b>, network, [Ni(<i>S</i>-IDEC)(bipy)(H<sub>2</sub>O)][NO<sub>3</sub>], <b>CMOM-5</b>. Composed of rod building blocks (RBBs) cross-linked by bipy linkers, the activated form of <b>CMOM-5</b> adapted its pore structure to bind four guest molecules, 1-phenyl-1-butanol (1P1B), 4-phenyl-2-butanol (4P2B), 1-(4-methoxyphenyl)ethanol (MPE), and methyl mandelate (MM), making it an example of a chiral crystalline sponge (CCS). Chiral resolution experiments revealed enantiomeric excess, <i>ee</i>, values of 36.2-93.5%. The structural adaptability of <b>CMOM-5</b> enabled eight enantiomer@<b>CMOM-5</b> crystal structures to be determined. The five ordered crystal structures revealed that host-guest hydrogen-bonding interactions are behind the observed enantioselectivity, three of which represent the first crystal structures determined of the ambient liquids <i>R</i>-4P2B, S-4P2B, and <i>R</i>-MPE. Chemistry ; Cationic polymerization ; Enantiomer ; Absolute configuration ; Crystal structure ; Diamondoid ; Molecule ; Chiral resolution ; Crystallography ; Stereochemistry ; Hydrogen bond ; Crystal engineering ; Enantiomeric excess ; Supramolecular chemistry ; Enantioselective synthesis ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Crystallography and molecular interactions ; Supramolecular Chemistry and Complexes
Authors: Ghasan Fahim Huseien
Source: Applied Nano (article, 2023-04-07)
Field: Materials Science — Polymers and Plastics

Potential Applications of Core-Shell Nanoparticles in Construction Industry Revisited The demand of high performance and environmentally sustainable construction materials is ever-increasing in the construction industry worldwide. The rapid growth of nanotechnology and diverse nanomaterials’ accessibility has provided an impulse for the uses of smart construction components like nano-alumina, nano-silica, nano-kaolin, nano-titanium, and so forth Amongst various nanostructures, the core-shell nanoparticles (NPs) have received much interests for wide applications in the field of phase change materials, energy storage, high performance pigments, coating agents, self-cleaning and self-healing systems, etc., due to their distinct properties. Through the fine-tuning of the shells and cores of NPS, various types of functional materials with tailored properties can be achieved, indicating their great potential for the construction applications. In this perception, this paper overviewed the past, present and future of core-shell NPs-based materials that are viable for the construction sectors. In addition, several other applications of the core-shell NPs in the construction industries are emphasized and discussed. Considerable benefits of the core-shell NPs for pigments, phase change components, polymer composites, and self-cleaning glasses with enhanced properties are also underlined. Effect of high performance core-shell NPs type, size and content on the construction materials sustainability are highlighted. Nanotechnology ; Nanomaterials ; Materials science ; Coating ; Nanoparticle ; Shell (structure) ; Construction industry ; Construction engineering ; Composite material ; Engineering Transition Metal Oxide Nanomaterials
Authors: Saleh S. Alarfaji | Faiz Rasool | Bushra Iqbal | Ajaz Hussain | Riaz Hussain | Muhammad Akhlaq | Muhammad Fayyaz ur Rehman
Source: ACS Omega (article, 2023-01-27)
Field: Materials Science — Polymers and Plastics

In Silico Designing of Thieno[2,3-<i>b</i>]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells The performance of organic solar cells (OSCs) has been improving steadily over the last few years, owing to the optimization of device fabrication, fine-tuning of morphology, and thin-film processing. Thiophene core containing fused ring-type non-fullerene acceptors (NFAs) achieved significant proficiency for highly efficient OSCs. Quantum chemical computations are utilized herein with the motive of suggesting new NIR sensitive, highly efficient low-band gap materials for OSCs. A series of extended conjugated A-π-D-π-A architectured novel fused-ring NFAs (FUIC-1-FUIC-6) containing thieno[2,3-<i>b</i>]thiophene-based donor core are proposed by substituting the end-capped units of synthesized molecule F10IC. Different properties including frontier molecular orbital analysis, density of states analysis, transition density matrix analysis, excitation energy, reorganizational energies of both holes (λ<sub>h</sub>) and electrons (λ<sub>e</sub>), and open-circuit voltage (<i>V</i> <sub>oc</sub>) were performed employing the density functional theory approach. Charge transfer analysis of the best-designed molecule with the donor complex was analyzed to comprehend the efficiency of novel constructed molecules (FUIC-1-FUIC-6) and compared with the reference. End-caped acceptor alteration induces the reduction of the energy gap between HOMO-LUMO (1.88 eV), tunes the energy levels, longer absorption in the visible and near-infrared regions, larger <i>V</i> <sub>oc</sub>, smaller reorganizational energies, and binding energy values in designed structures (FUIC-1-FUIC-6) in comparison to reference (FUIC). The designed molecules show the best agreement with the PTBT-T donor polymer blend and cause the highest charge from the HOMO to the LUMO orbital. Our findings predicted that thieno[2,3-<i>b</i>] thiophene-based newly designed molecules would be efficient NFAs with outstanding photovoltaic characteristics and can be used in future applications of OSCs. HOMO/LUMO ; Organic solar cell ; Thiophene ; Conjugated system ; Materials science ; Density functional theory ; Fullerene ; Band gap ; Acceptor ; Molecule ; Chemistry ; Optoelectronics ; Computational chemistry ; Polymer ; Organic chemistry ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Nonlinear Optical Materials Research
Authors: Boyu Liu | Zhaotong Yan | Qiang Liu | Youjin Gong | Xiaonan Wu | Zhenghao Mao | Shunshun Xiong | Sheng Hu
Source: Separation and Purification Technology (article, 2023-02-03)
Field: Chemistry — Inorganic Chemistry

Boosting Xe/Kr separation by a Mixed-linker strategy in Radiation-Resistant Aluminum-Based Metal − Organic frameworks Krypton ; Adsorption ; Nuclide ; Xenon ; Chemistry ; Irradiation ; Radionuclide ; Aluminium ; Radiochemistry ; Materials science ; Physical chemistry ; Organic chemistry ; Nuclear physics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Radioactive element chemistry and processing
Authors: Shahab Khan
Source: Advanced Energy Conversion Materials (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Phase Engineering and Impact of External Stimuli for Phase Tuning in 2D Materials Two-dimensional (2D) materials have captured the imagination of the scientific community for their remarkable properties and potential applications. To further harness the full spectrum of their capabilities, researchers have turned to phase engineering as a powerful tool. Phase engineering involves controlling and manipulating the structural and electronic phases of 2D materials, leading to a wide array of novel and tunable properties. In this comprehensive review, we investigate the exciting world of phase engineering in 2D materials. We start by providing detailed background on the emergence of 2D materials, highlighting their exceptional electronic, mechanical, and optical properties. We then explore the concept of phase engineering, elucidating its principles and significance in tailoring the behavior of 2D materials. Advanced field applications of 2D materials, such as sensing, water desalination, energy storage, and detection were also considered in this review article. Phase (matter) ; Nanotechnology ; Field (mathematics) ; Computer science ; Electronics ; Science and engineering ; Materials science ; Engineering physics ; Mechanical engineering ; Systems engineering ; Engineering ; Electrical engineering ; Engineering ethics ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Kyriaki Koupepidou | Varvara I. Nikolayenko | Debobroto Sensharma | Andrey A. Bezrukov | Mohana Shivanna | Dominic C. Castell | Shi‐Qiang Wang | Naveen Kumar | Ken‐ichi Otake | Susumu Kitagawa | Michael J. Zaworotko
Source: Chemistry of Materials (article, 2023-04-27)
Field: Chemistry — Inorganic Chemistry

Control over Phase Transformations in a Family of Flexible Double Diamondoid Coordination Networks through Linker Ligand Substitution In this work, we present the first metal–organic framework (MOF) platform with a self-penetrated double diamondoid (ddi) topology that exhibits switching between closed (nonporous) and open (porous) phases induced by exposure to gases. A crystal engineering strategy, linker ligand substitution, was used to control gas sorption properties for CO₂ and C3 gases. Specifically, bimbz (1,4-bis(imidazol-1-yl)benzene) in the coordination network X-ddi-1-Ni ([Ni₂(bimbz)₂(bdc)₂(H₂O)]ₙ, H₂bdc = 1,4-benzenedicarboxylic acid) was replaced by bimpz (3,6-bis(imidazol-1-yl)pyridazine) in X-ddi-2-Ni ([Ni₂(bimpz)₂(bdc)₂(H₂O)]ₙ). In addition, the 1:1 mixed crystal X-ddi-1,2-Ni ([Ni₂(bimbz)(bimpz)(bdc)₂(H₂O)]ₙ) was prepared and studied. All three variants form isostructural closed (β) phases upon activation which each exhibited different reversible properties upon exposure to CO₂ at 195 K and C3 gases at 273 K. For CO₂, X-ddi-1-Ni revealed incomplete gate-opening, X-ddi-2-Ni exhibited a stepped isotherm with saturation uptake of 3.92 mol·mol⁻¹, and X-ddi-1,2-Ni achieved up to 62% more gas uptake and a distinct isotherm shape vs the parent materials. Single-crystal X-ray diffraction (SCXRD) and in situ powder X-ray diffraction (PXRD) experiments provided insight into the mechanisms of phase transformation and revealed that the β phases are nonporous with unit cell volumes 39.9, 40.8, and 41.0% lower than the corresponding as-synthesized α phases, X-ddi-1-Ni-α, X-ddi-2-Ni-α, and X-ddi-1,2-Ni-α, respectively. The results presented herein represent the first report of reversible switching between closed and open phases in ddi topology coordination networks and further highlight how ligand substitution can profoundly impact the gas sorption properties of switching sorbents. Diamondoid ; Linker ; Substitution (logic) ; Ligand (biochemistry) ; Phase (matter) ; Coordination complex ; Phase control ; Stereochemistry ; Crystallography ; Chemistry ; Materials science ; Nanotechnology ; Computer science ; Molecule ; Metal ; Receptor ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon dioxide utilization in catalysis