jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aoyan Liang | Chang Liu | Paulo S. Branı́cio
Source: Langmuir (article, 2024-05-17)
Field: Chemistry — Physical and Theoretical Chemistry

Colloid Transport in Bicontinuous Nanoporous Media Colloid transport and retention in porous media are critical processes influencing various Earth science applications, from groundwater remediation to enhanced oil recovery. These phenomena become particularly complex in the confined spaces of nanoporous media, where strong boundary layer effects and nanoconfinement significantly alter colloid behavior. In this work, we use particle dynamics models to simulate colloid transport and retention processes in bicontinuous nanoporous (BNP) media under pressure gradients. By utilizing particle-based models, we track the movement of each colloid and elucidate the underlying colloid retention mechanisms. Under unfavorable attachment conditions, the results reveal two colloid retention mechanisms: physical straining and trapping in low-flow zone. Furthermore, we investigate the effects of critical factors including colloid volume fraction, <i>d</i>, pressure difference, Δ<i>P</i>, interaction between colloids and BNP media, <i>E</i><sub>c-p</sub>, and among colloids, <i>E</i><sub>c-c</sub>, on colloid transport. Analysis of breakthrough curves and colloid displacements demonstrates that higher values of <i>d</i>, lower values of Δ<i>P</i>, and strong <i>E</i><sub>c-p</sub> attractions significantly increase colloid retention, which further lead to colloid clogging and jamming. In contrast, <i>E</i><sub>c-c</sub> has minimal impact on colloid transport due to the limited colloid-colloid interaction in nanoporous channels. This work provides critical insights into the fundamental factors governing colloid transport and retention within stochastic nanoporous materials. Nanoporous ; Colloid ; Porous medium ; Nanotechnology ; Chemical engineering ; Materials science ; Polymer science ; Chemistry ; Porosity ; Organic chemistry ; Composite material ; Engineering Electrostatics and Colloid Interactions ; Nanopore and Nanochannel Transport Studies ; Pickering emulsions and particle stabilization
Authors: Mursaleem Ansari | Sinjini Bhattacharjee | Dimitrios A. Pantazis
Source: Journal of the American Chemical Society (article, 2024-03-26)
Field: Chemistry — Inorganic Chemistry

Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II Structural and spectroscopic investigations of compound II in ascorbate peroxidase (APX) have yielded conflicting conclusions regarding the protonation state of the crucial Fe(IV) intermediate. Neutron diffraction and crystallographic data support an iron(IV)-hydroxo formulation, whereas Mössbauer, X-ray absorption (XAS), and nuclear resonance vibrational spectroscopy (NRVS) studies appear consistent with an iron(IV)-oxo species. Here we examine APX with spectroscopy-oriented QM/MM calculations and extensive exploration of the conformational space for both possible formulations of compound II. We establish that irrespective of variations in the orientation of a vicinal arginine residue and potential reorganization of proximal water molecules and hydrogen bonding, the Fe-O distances for the oxo and hydroxo forms consistently fall within distinct, narrow, and nonoverlapping ranges. The accuracy of geometric parameters is validated by coupled-cluster calculations with the domain-based local pair natural orbital approach, DLPNO-CCSD(T). QM/MM calculations of spectroscopic properties are conducted for all structural variants, encompassing Mössbauer, optical, X-ray absorption, and X-ray emission spectroscopies and NRVS. All spectroscopic observations can be assigned uniquely to an Fe(IV)═O form. A terminal hydroxy group cannot be reconciled with the spectroscopic data. Under no conditions can the Fe(IV)═O distance be sufficiently elongated to approach the crystallographically reported Fe-O distance. The latter is consistent only with a hydroxo species, either Fe(IV) or Fe(III). Our findings strongly support the Fe(IV)═O formulation of APX-II and highlight unresolved discrepancies in the nature of samples used across different experimental studies. Chemistry ; Crystallography ; Protonation ; Mössbauer spectroscopy ; Molecule ; Spectroscopy ; X-ray absorption spectroscopy ; Absorption spectroscopy Metal-Catalyzed Oxygenation Mechanisms ; Arsenic contamination and mitigation ; Porphyrin Metabolism and Disorders
Authors: Chandni Chandarana | Smita Bonde | Vidhi Vashi | Mohammad Suhail Akhter | Bhupendra G. Prajapati
Source: Journal of Food Process Engineering (article, 2024-12-01)
Field: Materials Science — Biomaterials

Konjac Glucomannan‐Based Edible Films: Method, Properties, and Applications ABSTRACT Konjac glucomannan (KGm) has emerged as a promising candidate in the realm of sustainable packaging materials due to its biodegradability, biocompatibility, and unique chemical properties. Derived from the konjac plant tuber, KGm is primarily composed of glucose and mannose units linked by β‐1,4 glycosidic bonds, which impart high molecular weight, acetylation levels, and functional characteristics such as viscosity, gel‐forming ability, and water absorption capacity. In the food industry, KGm films serve as edible coatings on fruits and vegetables, extending shelf life by creating a protective barrier against moisture and oxygen. KGm‐based films are used in controlled release formulations, wound healing dressings, and tissue engineering scaffolds. Various manufacturing techniques such as solvent casting, microfluidic spinning, and electrospinning are used to customize the mechanical properties and structure of KGm films for specific applications. Ongoing research aims to enhance water resistance and barrier properties through innovations such as composite formulations and cross‐linking methods. Looking ahead, further developments in KGm‐based edible films hold promise for addressing environmental concerns linked to traditional plastic packaging materials. Materials science ; Biocompatibility ; Absorption of water ; Food packaging ; Electrospinning ; Biodegradation ; Nanotechnology ; Composite material ; Chemical engineering ; Chemistry ; Food science ; Polymer ; Organic chemistry Nanocomposite Films for Food Packaging ; Polysaccharides Composition and Applications ; biodegradable polymer synthesis and properties
Authors: Fangfang Wang | Xiangrong Liu | Bin Cao | Xiaobao Wang | Kangjun Dong
Source: Coatings (article, 2024-09-02)
Field: Materials Science — Polymers and Plastics

Influence of the Dispersion of Carbon Nanotubes on the Electrical Conductivity, Adhesion Strength, and Corrosion Resistance of Waterborne Polyurethane Composites Due to the presence of many flammable substances in the working environments of the petrochemical industry, anticorrosive conductive coatings need to be used on metal equipment to avoid safety accidents like fires. However, existing conductive solvent-based coatings are volatile when exposed to flammable and toxic organic solvents. Thus, in this work, a series of eco-friendly anticorrosive waterborne polyurethane (WPU) composites with multi-walled carbon nanotubes (MWCNTs) were prepared via a low-cost and practical process; the dispersion of MWCNTs was revealed when present in different amounts, and the mechanism behind the conduction of WPU composites was determined. We concluded that low amounts of MWCNTs were well dispersed, generating a conductive network, and the WPU composite was not entirely covered by the MWCNT particles, so the electrical conductivity in certain parts of the coating was good. When the content of MWCNTs was excessive, some stretched MWCNTs dispersed to the top of the composite and many MWCNTs agglomerated at the bottom. Additionally, when the content of MWCNTs was increased, the electrical conductivity, corrosion resistance, and adhesion strength of the WPU composite decreased. Our results could provide a theoretical foundation for the preparation of anticorrosive conductive waterborne composites for protecting equipment in the petrochemical industry. Materials science ; Composite material ; Polyurethane ; Carbon nanotube ; Corrosion ; Flammable liquid ; Composite number ; Petrochemical ; Dispersion (optics) ; Coating ; Electrical conductor ; Environmentally friendly ; Epoxy ; Conductivity ; Waste management Polymer composites and self-healing ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhiyu Li | Xiaomei Zhong | Cuirong Luan | Nanhua Wen | Chuanyang Shi | Shuji Liu | Yizhou Xu | Quan He | Yijing Wu | Jie Yang
Source: Food Chemistry X (article, 2024-01-21)
Field: Materials Science — Biomaterials

Simultaneous ultrasound and microwave application in myosin-chlorogenic acid conjugation: Unlocking enhanced emulsion stability This study investigated the grafting chlorogenic acid (CA) onto myosin, utilizing various techniques including conventional method, ultrasound, microwave, and combination of ultrasound and microwave (UM). The grafting efficiency was as follows: conventional method < microwave < ultrasound < UM. The UM technique manifested the highest CA-binding capacity (80.26 μmol/g myosin) through covalent bonding, and a much shorter time was required for conjugation than conventional method. The conjugation of polyphenol significantly increased the solubility of myosin with reduced aggregation behavior, which was accompanied by structural alterations from ordered structures (α-helix and β-sheet) to disordered forms. The emulsion stabilized by UM-myosin-CA conjugate exhibited the most homogeneous microstructure with favorable creaming stability. Moreover, the resulting emulsion presented strong oxidation resistance and storage stability. These results illustrate the promising potential of employing CA-grafted myosin, especially when processed using the UM technique, in the development of highly efficient emulsifiers. Myosin ; Emulsion ; Creaming ; Conjugate ; Chemistry ; Microwave ; Materials science ; Chlorogenic acid ; Homogeneous ; Ultrasound ; Chemical engineering ; Biophysics ; Chromatography ; Organic chemistry ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging
Authors: Christian Brütting | Julia Dreier | Christian Bonten | Holger Ruckdäschel
Source: Journal of Polymers and the Environment (article, 2024-03-12)
Field: Materials Science — Biomaterials

Biobased Immiscible Polylactic Acid (PLA): Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) Blends: Impact of Rheological and Non-isothermal Crystallization on the Bead Foaming Behavior Abstract Nowadays, bead foams are of great interest due to their high lightweight potential. The processing of such foams strongly depends on the crystallization and rheological behavior of the polymers used. By blending polymers, these properties can be tailored to obtain beaded foams with low density, small cell size and high cell density. As a bio-based polymer, PLA is of great interest due to its renewable carbon source. PLA suffers from its low thermal and rheological properties, which can be compensated by using blends. The correlation between the PLA/PHBV ratio and the rheological as well as the crystallization behavior was investigated. The use of PHBV as a minor phase significantly changes the rheological properties and increases the crystallization behavior of PLA. These findings were applied to the foam extrusion process to obtain low density bead foams. Bead foams with densities below 100 kg/m 3 , mean cell sizes below 50 µm and cell densities of 1 × 10 7 cells/cm 3 were obtained. Materials science ; Polylactic acid ; Rheology ; Crystallization ; Isothermal process ; Composite material ; Polyhydroxyalkanoates ; Chemical engineering ; Polymer ; Thermodynamics biodegradable polymer synthesis and properties ; Polymer Foaming and Composites ; Carbon dioxide utilization in catalysis
Authors: Želimir Kurtanjek
Source: Food Technology and Biotechnology (article, 2024-01-07)
Field: Chemistry — Analytical Chemistry

Causal Artificial Intelligence Models of Food Quality Data Novel methodologies and results for the application of causal artificial intelligence models in the analysis of consumer assessment of the quality of food products are presented. The application of Bayesian network structural causal models (SCM) enables the d-separation of pronounced effects of confounding between parameters in noncausal regression models. Based on the SCM, inference of ACE provides substantiated and validated research hypotheses for new products and support for decisions of potential interventions for improvement in product design, new process introduction, process control, management and marketing. Partial least squares regression ; Econometrics ; Computer science ; Bayesian probability ; Quality (philosophy) ; Artificial intelligence ; Machine learning ; Ordinary least squares ; Food quality ; Statistics ; Data mining ; Mathematics ; Food science Spectroscopy and Chemometric Analyses ; Fermentation and Sensory Analysis ; Sensory Analysis and Statistical Methods
Authors: Guadalupe Cuahuizo-Huitzil | Octavio Olivares‐Xometl | Paulina Arellanes-Lozada | José Óscar Laguna Cortés | Janette Arriola-Morales | Claudia Santacruz-Vázquez | Verónica Santacruz-Vázquez
Source: Polymers (article, 2024-01-22)
Field: Materials Science — Biomaterials

Estimation of Digital Porosity of Electrospun Veils by Image Analysis The present work reports on an empirical mathematical expression for predicting the digital porosity (DP) of electrospun nanofiber veils, employing emulsions of poly(vinyl alcohol) (PVOH) and olive and orange oils. The electrospun nanofibers were analyzed by scanning electron microscopy (SEM), observing orientation and digital porosity (DP) in the electrospun veils. To determine the DP of the veils, the SEM micrographs were transformed into a binary system, and then the threshold was established, and the nanofiber solid surfaces were emphasized. The relationship between the experimental results and those obtained with the empirical mathematical expression displayed a correlation coefficient (R<sup>2</sup>) of 0.97 by employing threshold II. The mathematical expression took into account experimental variables such as the nanofiber humidity and emulsion conductivity prior to electrospinning, in addition to the corresponding operation conditions. The results produced with the proposed expression showed that the prediction of the DP of the electrospun veils was feasible with the considered thresholds. Electrospinning ; Vinyl alcohol ; Porosity ; Materials science ; Nanofiber ; Scanning electron microscope ; Composite material ; Emulsion ; Digital image analysis ; Chemical engineering ; Digital image ; Image processing ; Image (mathematics) ; Computer science ; Polymer ; Artificial intelligence Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Zahid Hanif | Duy Khoe Dinh | Arni Gesselle M. Pornea | Numan Yanar | Min Seok Kwak | Jae Woo Kim
Source: ACS Omega (article, 2024-09-05)
Field: Materials Science — Materials Chemistry

Protruding Boron Nitride Nanotubes on the Al<sub>2</sub>O<sub>3</sub> Surface Enabled by Tannic Acid-Assisted Modification to Fabricate a Thermal Conductive Epoxy/Al<sub>2</sub>O<sub>3</sub> Composite Over the past few years, the ability to efficiently increase boron nitride nanotube (BNNT) production has opened up ample research possibilities. BNNT has garnered significant attention for diversifying its industrial applications. However, the problem of poor processability resulting from agglomeration and uneven distribution has emerged as a major challenge to integrating BNNT into the polymer matrix for composite material formation. Utilizing noncovalently attached molecules with various reactive sites can be a logical method to enhance the compatibility of BNNT with different polymers. The present study explored a simple approach to protruding BNNT onto the surface of Al<sub>2</sub>O<sub>3</sub> through tannic acid (TA)-assisted generation of alkyl chains (octadecylamine, ODA) to fabricate Al<sub>2</sub>O<sub>3</sub>@ODA-BNNT. The subsequent compounding of Al<sub>2</sub>O<sub>3</sub>@ODA-BNNT with epoxy polymer generates interconnected thermal conduction pathways, thereby improving the thermal conduction and mechanical performance of the composites. The current research approach allows for the even distribution of BNNT throughout the polymer matrix, as demonstrated by optical characterization, mechanical performance analysis, and isotropic thermal conductivity analysis. The fabricated epoxy composite by incorporating a 2 wt % (BNNT = 1.3 wt % and ODA = 0.7 wt %) ODA-BNNT exhibited 5.117 W/mK thermal conductivity and 7.43 MPa mechanical stress. Thermal conductivity improved by 2528, 76.56, and 54.7%, while mechanical stress enhanced by 270, 221, and 34% compared to neat polymers without BNNT and virgin BNNT epoxy composites, respectively. Boron nitride ; Materials science ; Epoxy ; Surface modification ; Polymer ; Tannic acid ; Nanotechnology ; Nanotube ; Economies of agglomeration ; Composite number ; Chemical engineering ; Composite material ; Carbon nanotube ; Organic chemistry ; Chemistry Thermal properties of materials ; Advanced ceramic materials synthesis ; Graphene research and applications
Authors: Mirkomil Sharipov | Sarvar A. Kakhkhorov | Salah M. Tawfik | Shavkatjon Azizov | Hong-Guo Liu | Joong Ho Shin | Yong‐Ill Lee
Source: Nano Convergence (article, 2024-03-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly sensitive plasmonic paper substrate fabricated via amphiphilic polymer self-assembly in microdroplet for detection of emerging pharmaceutical pollutants We report an innovative and facile approach to fabricating an ultrasensitive plasmonic paper substrate for surface-enhanced Raman spectroscopy (SERS). The approach exploits the self-assembling capability of poly(styrene-b-2-vinyl pyridine) block copolymers to form a thin film at the air-liquid interface within the single microdroplet scale for the first time and the subsequent in situ growth of silver nanoparticles (AgNPs). The concentration of the block copolymer was found to play an essential role in stabilizing the droplets during the mass transfer phase and formation of silver nanoparticles, thus influencing the SERS signals. SEM analysis of the morphology of the plasmonic paper substrates revealed the formation of spherical AgNPs evenly distributed across the surface of the formed copolymer film with a size distribution of 47.5 nm. The resultant enhancement factor was calculated to be 1.2 × 10<sup>7</sup>, and the detection limit of rhodamine 6G was as low as 48.9 pM. The nanohybridized plasmonic paper was successfully applied to detect two emerging pollutants-sildenafil and flibanserin-with LODs as low as 1.48 nM and 3.45 nM, respectively. Thus, this study offers new prospects for designing an affordable and readily available, yet highly sensitive, paper-based SERS substrate with the potential for development as a lab-on-a-chip device. Materials science ; Plasmon ; Surface-enhanced Raman spectroscopy ; Rhodamine 6G ; Nanotechnology ; Substrate (aquarium) ; Silver nanoparticle ; Copolymer ; Nanoparticle ; Raman spectroscopy ; Chemical engineering ; Polymer ; Optoelectronics ; Chemistry ; Raman scattering ; Molecule ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection
Authors: P. Phani Prasanthi | Doddipatle Atchuta Ramacharyulu | K. Sivaji Babu | V. V. Venu Madhav | Ch. Sri Chaitanya | Kuldeep K. Saxena | V. Revathi | Dilsora Abduvalieva | Din Bandhu
Source: International Journal on Interactive Design and Manufacturing (IJIDeM) (article, 2024-08-10)
Field: Materials Science — Polymers and Plastics

Role of fiber orientation and design on thermal and mechanical properties of natural composite Abstract The study focuses on exploring the mechanical and thermal properties of natural bagasse fiber-reinforced epoxy matrix composites. Young’s modulus of these composites was determined through tests involving varied orientations of bagasse fibers. Experimental findings were then correlated with analytical models. Thermal conductivity was predicted using simulation studies aided by Micromechanics and Finite Element methods. Finite Element outcomes were cross-referenced with analytical data to validate the FE models. At 10% weight fraction of bagasse fiber, the maximum elasticity modulus of the composite increases significantly by approximately 88% when aligned at 0° orientations, compared to the 90° orientation. Similarly, there's a noteworthy 67% improvement compared to the 45° orientation, maintaining the same bagasse fiber weight fraction. Longitudinal thermal conductivity increased with higher bagasse fiber weight fractions, while transverse thermal conductivity remained relatively constant despite changes in fiber volume. About 98% of the decrement in transverse thermal conductivity is observed compared to longitudinal conductivity at all the percentages of the fiber considered for the study. These findings underscore the significant impact of bagasse fiber orientation on both effective elasticity and thermal conductivity within these fiber-based structures. Composite number ; Materials science ; Fiber ; Composite material ; Orientation (vector space) ; Natural (archaeology) ; Natural fiber ; Thermal ; Geology ; Mathematics ; Geometry ; Physics Natural Fiber Reinforced Composites ; Additive Manufacturing and 3D Printing Technologies ; Textile materials and evaluations
Authors: Elena V. Solovyeva
Source: Nanobiotechnology Reports (article, 2024-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface-Enhanced Raman Scattering: 50 Years of Development and Its Role in Nanobiotechnology Abstract The review covers the main stages in the development and achievements of surface-enhanced Raman scattering (SERS), the fiftieth anniversary of which we celebrate in 2024. Modern theoretical views on the SERS effect, a retrospective of the substrates and materials used, and expansion of the range of studied compounds and objects are presented. Using the example of the most important and interesting applications of SERS spectroscopy, the achievements of the last decade are considered; its role in modern surface chemistry, nanotechnology, bioanalysis and bioimaging methods is shown. Nanobiotechnology ; Raman scattering ; Surface (topology) ; Scattering ; Nanotechnology ; Materials science ; Raman spectroscopy ; Optics ; Physics ; Geometry ; Mathematics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced biosensing and bioanalysis techniques