jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paolo Malgaretti | Jens Harting
Source: Soft Matter (preprint, 2021-01-01)
Field: Materials Science — Materials Chemistry

Transport of neutral and charged nanorods across varying-section channels We study the dynamics of neutral and charged rods embedded in varying-section channels. By means of systematic approximations, we derive the dependence of the local diffusion coefficient on both the geometry and charge of the rods. This microscopic insight allows us to provide predictions for the permeability of varying-section channels to rods with diverse lengths, aspect ratios and charge. Our analysis shows that the dynamics of charged rods is sensitive to the geometry of the channel and that their transport can be controlled by tuning both the shape of the confining walls and the charge of the rod. Interestingly, we find that the channel permeability does not depend monotonically on the charge of the rod. This opens the possibility of a novel mechanism to separate charged rods. Rod ; Nanorod ; Charge (physics) ; Materials science ; Diffusion ; Chemical physics ; Ion ; Molecular physics ; Geometry ; Nanotechnology ; Physics ; Thermodynamics Chemical and Physical Properties of Materials ; Surface and Thin Film Phenomena ; Ion-surface interactions and analysis
Authors: Chompoonoot Nanthamathee | Chantamalinee Chantarangkul | Chanida Jakkrawhad | Apirak Payaka | Pongsathorn Dechatiwongse
Source: Research Square (preprint, 2021-05-07)
Field: Chemistry — Inorganic Chemistry

Fine-Tuning Dye Adsorption Capacity of UiO-66 by Mixed-Ligand Approach Abstract Mixed ligand synthetic approach offers an alternative to engineer a specific character in metal-organic framework (MOFs) materials. Herein, we synthesized and characterized a well-known prototype zirconium based-MOF, so called UiO-66 and its mixed ligand derivatives UiO-66-xATA, where x is mole fraction (0.5, 0.75 and 1.0) and ATA is 2-animoterephthalate. The aim of the study is to observe whether the dye adsorption capacity can be tuned/enhanced by the ATA ligand substitution into the framework. We found that, at room temperature, UiO-66-0.75ATA shows the highest adsorption capacity toward various dye solution including methylene blue (MB), indigo carmine (IC) and congo red (CR). The optimum adsorption conditions in all four materials were found to be in a common trend where their adsorption capacities can be increased with decreasing pH and adsorbent dose, increasing of IC concentration, contact time and temperature. Pseudo-second order kinetics model fits best with their adsorption data, where UiO-66-ATA has the fastest rate of adsorption. Langmuir and Freundlich isotherms were found to best describe adsorption behaviour in ATA-containing UiO-66 and UiO-66 respectively, where adsorption processes were found to be physisorption. Confirming by thermodynamic studies, the adsorption in all four materials occurred spontaneously, driven by entropy. Computational studies showed ligand to metal charge transfer where the distribution of electron densities was varied with the amount of functionalized ligand. Adsorption mechanism is proposed as a synergistic interplay between electrostatic interaction and hydrogen bonding. The findings in this work broaden potential strategy to fine-tune the dye adsorption capacity in MOF materials. Adsorption ; Indigo carmine ; Physisorption ; Metal-organic framework ; Ligand (biochemistry) ; Freundlich equation ; Chemistry ; Hydrogen bond ; Langmuir ; Zirconium ; Inorganic chemistry ; Physical chemistry ; Chemical engineering ; Organic chemistry ; Molecule Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Adsorption and biosorption for pollutant removal
Authors: Tom Pace | Hadi Rahmaninejad | Bin Sun | Peter M. Kekenes–Huskey
Source: ChemRxiv (preprint, 2021-05-21)
Field: Chemistry — Inorganic Chemistry

Multi-Scale Modeling of Aqueous-Phase Methane Diffusion in Silicate Channels Silica-based materials including zeolites are commonly used for wide ranging applications including separations and catalysis.&lt;br&gt;Substrate transport rates in these materials often significantly influence the efficiency of such applications.&lt;br&gt;Two factors that contribute to transport rates include&lt;br&gt;1) the porosity of the silicate matrix and&lt;br&gt;2) non-bonding interactions between the diffusing species and the silicate surface.&lt;br&gt;Here, we utilize computer simulation to resolve the relative contribution of these factors to effective methane transport rates in a silicate channel.&lt;br&gt;Specifically, we develop a `homogenized' model of methane transport valid at micron and longer length scales that incorporates atomistic-scale kinetic information.&lt;br&gt;The atomistic-scale data are obtained from extensive molecular dynamics simulations that yield local diffusion coefficients and potentials of mean force.&lt;br&gt;With this model, we demonstrate how nuances in silicate hydration and silica/methane interactions impact 'macroscale' methane diffusion rates in bulk silicate materials.&lt;br&gt;This hybrid homogenization/molecular dynamics approach will be of general use for describing small molecule transport in materials with detailed molecular interactions.&lt;br&gt;&lt;br&gt; Silicate ; Methane ; Molecular dynamics ; Diffusion ; Chemical physics ; Materials science ; Chemistry ; Chemical engineering ; Thermodynamics ; Computational chemistry ; Organic chemistry ; Physics Zeolite Catalysis and Synthesis ; CO2 Sequestration and Geologic Interactions ; Hydrocarbon exploration and reservoir analysis
Authors: Ewa Dłuska | Agnieszka Markowska‐Radomska | A Metera | L. Rudniak | Konrad Kosicki
Source:  (preprint, 2021-06-26)
Field: Materials Science — Biomaterials

Mass transfer of anti-cancer drug delivery to brain tumours by a multiple emulsion-based implant The advanced use of a pH-responsive biomaterial-based injectable liquid implant for effective chemotherapeutic delivery in glioblastoma multiforme brain (GBM) tumour treatment is presented. As an implant, we proposed a water-in-oil-in-water multiple emulsion with encapsulated doxorubicin. The effectiveness of the proposed therapy was evaluated by comparing the cancer cell viability achieved in classical therapy (chemotherapeutic solution). The experimental study included doxorubicin release rates and consumption for two emulsions differing in drop sizes and structures in the presence of GBM-cells (LN229, U87 MG), and a cell viability. The results showed that the multiple emulsion implant was significantly more effective than classical therapy when considering the reduction in cancer cell viability: 85% for the emulsion-implant, and only 43% for the classical therapy. A diffusion-reaction model was adapted to predict doxorubicin release kinetics and elimination by glioblastoma cells. CFD simulations confirmed that the drug release kinetics depends on multiple emulsion structures and drop sizes. Emulsion ; Doxorubicin ; Implant ; Drug delivery ; Brain implant ; Glioblastoma ; Viability assay ; Brain cancer ; Biomedical engineering ; Biomaterial ; Chemistry ; Chemotherapy ; Cancer research ; Cancer ; Materials science ; Medicine ; Cell ; Nanotechnology ; Surgery ; Internal medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Pickering emulsions and particle stabilization ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Alexander Knodel | Ulrich Marggraf | Edeltraut Hoffmann-Posorske | Sebastian Burhenn | Sebastian Brandt | Norman Ahlmann | Daniel Foest | Kristina Lorenz | Joachim Franzke
Source: ChemRxiv (preprint, 2021-10-11)
Field: Chemistry — Spectroscopy

Pulsed Blue Laser Diode Thermal Desorption Microplasma Imag-ing Mass Spectrometry An ambient air laser desorption, plasma ionization imaging method is developed and presented using a pulsed laser diode for desorption and the flexible microtube plasma for ionization of the neutral desorbate. Inherent parameters such as the laser pulse frequency and pulse width are optimized to the imaging application. For the desorption substrate, copper spots on a copper-glass sandwich structure are used. This novel design enables imaging without ablating the metal into the mass spectrometer. On this substrate, fixed calibration markers are used to decrease the positioning error in the imaging process, featuring a 3D offset correction within the experiment. The image is both screened spot-by-spot and per line scanning at a constant speed, which allows direct comparison. In spot-by-spot scanning, a novel algorithm is presented to unfold and to reconstruct the imaging data. This approach significantly decreases the time required for the imaging process, which allows imaging even at decreased sampling rates and thus higher mass resolution. After the experiment, the raw data is automatically converted and interpreted by a second algorithm, which allows direct visualization of the image from the data, even on low-intensity signals. Mouse liver microtome cuts have been screened for dehydrated cholesterol, proving good agreement of the unfolded data with the morphology of the tissue. The method optically resolves 30 µm, with 30 µm diameter copper spots and a 10 µm gap. No conventional chemical matrices or vacuum conditions are required. Mass spectrometry imaging ; Mass spectrometry ; Materials science ; Laser ; Microplasma ; Optics ; Analytical Chemistry (journal) ; Desorption electrospray ionization ; MALDI imaging ; Desorption ; Plasma ; Ionization ; Chemistry ; Matrix-assisted laser desorption/ionization ; Ion ; Thermal ionization mass spectrometry ; Physics Mass Spectrometry Techniques and Applications ; Spectroscopy and Laser Applications ; Advanced Proteomics Techniques and Applications
Authors: Alexander Knodel | Ulrich Marggraf | Edeltraut Hoffmann-Posorske | Sebastian Burhenn | Sebastian Brandt | Norman Ahlmann | Daniel Foest | Kristina Lorenz | Joachim Franzke
Source: ChemRxiv (preprint, 2021-11-17)
Field: Chemistry — Spectroscopy

Pulsed Blue Laser Diode Thermal Desorption Microplasma Imaging Mass Spectrometry An ambient air laser desorption, plasma ionization imaging method is developed and presented using a microsecond pulsed laser diode for desorption and the flexible microtube plasma for ionization of the neutral desorbate. Inherent parameters such as the laser repetition rate and pulse width are optimized to the imaging application. For the desorption substrate, copper spots on a copper-glass sandwich structure are used. This novel design enables imaging without ablating the metal into the mass spectrometer. On this substrate, fixed calibration markers are used to decrease the positioning error in the imaging process, featuring a 3D offset correction within the experiment. The image is both screened spot-by-spot and per line scanning at a constant speed, which allows direct comparison. In spot-by-spot scanning, a novel algorithm is presented to unfold and to reconstruct the imaging data. This approach significantly decreases the time required for the imaging process, which allows imaging even at decreased sampling rates and thus higher mass resolution. After the experiment, the raw data is automatically converted and interpreted by a second algorithm, which allows direct visualization of the image from the data, even on low-intensity signals. Mouse liver microtome cuts have been screened for dehydrated cholesterol, proving good agreement of the unfolded data with the morphology of the tissue. The method optically resolves 30 μm, with 30 μm diameter copper spots and a 10 μm gap. No conventional chemical matrices or vacuum conditions are required. Mass spectrometry imaging ; Laser ; Mass spectrometry ; Materials science ; Microsecond ; Optics ; Desorption electrospray ionization ; Analytical Chemistry (journal) ; Microplasma ; MALDI imaging ; Ionization ; Desorption ; Plasma ; Chemistry ; Matrix-assisted laser desorption/ionization ; Ion ; Thermal ionization mass spectrometry ; Physics Mass Spectrometry Techniques and Applications ; Spectroscopy and Laser Applications ; Laser-Matter Interactions and Applications
Authors: Ayşe Dinçer | Bedriye Pelin Karanfil | Esra Menfaatli | Figen Zihnioğlu
Source: DergiPark (Istanbul University) (article, 2021-03-31)
Field: Materials Science — Polymers and Plastics

INVESTIGATION ON ADSORPTION PROPERTIES OF EGG WHITE PROTEIN POLYMERS USING A MODEL AZO DYE AMARANTH Amaranth ; Egg white ; Adsorption ; Polymer ; Materials science ; Chemistry ; Chemical engineering ; Chromatography ; Composite material ; Organic chemistry ; Food science ; Engineering Dendrimers and Hyperbranched Polymers ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Chao Wang | Mengge Dong | Lu Zhang | Xiaozhou Cao | Xiangxin Xue
Source: ChemRxiv (preprint, 2021-02-03)
Field: Materials Science — Ceramics and Composites

Study on Interface Reaction of BN-Al Composite Materials-ChemRxiv.pdf &lt;p&gt;Ceramic-metal composite materials prepared by the metal infiltration process have become the topic of intense research. The interface reaction between ceramic and metal has an important impact on the mechanical properties of composite materials. This article, for the first time, studies the interface reaction between BN and Al. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were both employed to study interface reaction. Studies have shown that there is an intermediate transition interface between metal and ceramic. The interface reaction between Al and BN produces AlN, and there is no close connection among AlN particles. The grain size of AlN is about 1~2μm. The rate order is: Al element &gt; B element &gt; N element.&lt;/p&gt; Ceramic ; Materials science ; Composite number ; Transmission electron microscopy ; Scanning electron microscope ; Metal ; Composite material ; Transition metal ; Metallurgy ; Nanotechnology ; Chemistry ; Catalysis Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties
Authors: Xinyi Xing | Wenqi Li | Jie Zhang | Han Wu | Ying Guan | Hui Gao
Source: Research Square (preprint, 2021-04-26)
Field: Materials Science — Biomaterials

TEMPO-oxidized cellulose hydrogel for efficient adsorption of Cu 2+ and Pb 2+ modified by PEI Abstract In this study, hydrogel were prepared by dissolving and regenerating poplar -cellulose in NaOH/urea/water system. The TEMPO-oxidized cellulose hydrogels (TCH) were prepared using microwave-assisted accelerated TEMPO-oxidation system. Polyethyleneimine (PEI) was grafted onto TCH with glutaraldehyde as a cross-linking agent and the products named as TCP. The hydrogels were characterized by SEM, FTIR, XPS and elemental analyzer. The maximum adsorption capacities of Cu 2+ and Pb 2+ by TCP were 109.89 mg/g and 279.32 mg/g, respectively. TCP was a single molecule adsorption process with better fitting of Langmuir model. Adsorption kinetics showed that the Pb 2+ adsorption rate of TCP was higher than that for Cu 2+ . The Cu 2+ affinity of TCP was higher than the Pb 2+ . The adsorption capacity of TCP for Cu 2+ and Pb 2+ was 58.26 mg/g and 91.96 mg/g, respectively, after five cycles. This study provided a promising option of preparing an efficient and recyclable adsorbent in treating wastewater containing heavy metal, such as Cu 2+ and Pb 2+ . Adsorption ; Glutaraldehyde ; Cellulose ; Self-healing hydrogels ; Chemistry ; Fourier transform infrared spectroscopy ; Dissolution ; Nuclear chemistry ; Langmuir adsorption model ; X-ray photoelectron spectroscopy ; Chemical engineering ; Polymer chemistry ; Chromatography ; Organic chemistry Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal
Authors: Ibrahim Yonus | خلیل النعیمی
Source: Maǧallaẗ abḥāṯ kulliyyaẗ al-tarbiyaẗ al-asāsiyyaẗ/Mağallaẗ abḥāṯ kulliyyaẗ al-tarbiyaẗ al-asāsiyyaẗ (article, 2021-10-01)
Field: Chemistry — Analytical Chemistry

Kinetic studies for adsorption of anumber of food coloring dyes by using activated carbon تضمن البحث تطبیق بعض النماذج الحرکیة لدراسة عملیة الامتزاز کنموذج الرتبة الأولى الکاذبة (لاکرکرین ) والثانیة الکاذبة (هود ومیکی ) ونموذج حرکیة الوفیج ونموذج الانتشار الدقائقی الضمنی ، ثم تطبق النتائج التجریبیة لعملیة الامتزاز على بعض الصبغات الغذائیة التی یتم من خلالها إعطاء لون للعصائر والمشروبات الغازیة والمعجنات والمواد الغذائیة کالمربیات والادویة وغیرها والتی تحمل الرموز الاتیة: E110 , E122 , E102 , E133 , E123 , E124 E127 <br /> استخدم الکاربون المنشط التجاری کمادة مازة لهذه الصبغات والتی تشکل قطاع واسع جدا من الصناعات المهمة للإنسان فی کل مکان فی العالم .<br /> تفید الدراسة الحرکیة بالحصول على معلومات مهمة تساعد فی تصمیم نظام امتزاز بسیط واقتصادی لأجل التخلص من هذه الصبغات ومعالجتها، وقد توصلت الدراسة بعد استخدام النماذج الحرکیة المختلفة الى انطباق النتائج التجریبیة لامتزاز الصبغات الملونة للعصائر والمواد الغذائیة والمشروبات الغازیة على نموذج حرکیة الرتبة الثانیة الکاذبة ،حیث تم الحصول على ثابت سرعة امتزاز تلک الصبغات جیدة وعلاقة خطیة عالیة وتطابق القیم العملیة لسعة الامتزاز مع القیم النظریة ، فضلا عن قیم السرعة الابتدائیة للامتزاز . Adsorption ; Kinematics ; Pigment ; Diffusion ; Chemistry ; Activated carbon ; Kinetic energy ; Mathematics ; Biological system ; Materials science ; Chemical engineering ; Process engineering ; Biochemical engineering ; Pulp and paper industry ; Thermodynamics ; Organic chemistry ; Physics ; Engineering ; Biology Dye analysis and toxicity
Authors: Heping Wang | Tengteng He | Dandan Quan | Tong Wang | Cong Li | Yehua Shen
Source: Research Square (preprint, 2021-08-23)
Field: Materials Science — Materials Chemistry

Thiosemicarbazide-Linked Covalent Organic Framework: Preparation, Properties and Applications Abstract With the unique advantages in structure and property, covalent organic frameworks have been widely employed for separation and enrichment. In this work, the thiosemicarbazide-linked covalent organic framework (TpTc) was prepared by using 1,3,5-triformylphloroglucinol and non-rigid thiosemicarbazide as building blocks for the first time. The as-prepared TpTc COF was fully characterized, presenting an agaric-like structure, large specific surface area (63.5 m 2 g -1 ), uniform pore size distribution (1.36 nm), inherent porosity and ordered crystallinity. The potential of TpTc as adsorbent for metal ions capture was investigated by static batch adsorption experiment using the one-factor procedure. The maximum adsorption capacities of 73.50, 56.53 and 94.13 mg g -1 were obtained for Cu (II), Pb (II) and Cd (II) at natural pH, respectively. The anchoring of three metal ions onto TpTc is a multi-layer sorption involving chemical adsorption, and obeys the Freundlich and pseudo-second-order model. According to XPS analysis, the adsorption mechanism may be attributed to the coordination and electrostatic interaction between metal ions and N, O and S atoms on TpTc COF. This work not only provides a candidate for the application of COFs in metal ions capture, but also a reference for exploring functional design of COFs . Covalent bond ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry Covalent Organic Framework Applications ; Chemical Synthesis and Reactions ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Junzhu Li | Mingguang Chen | Abdus Samad | Haocong Dong | Avijeet Ray | Junwei Zhang | Xiaochuan Jiang | Udo Schwingenschlögl | Jari Domke | Cailing Chen | Yu Han | Torsten Fritz | Bo Tian | Xixiang Zhang
Source: Research Square (preprint, 2021-05-17)
Field: Materials Science — Materials Chemistry

Wafer-Scale Single-Crystal Monolayer Graphene Grown Directly on Insulating Substrates Monolayer ; Wafer ; Graphene ; Materials science ; Nanotechnology ; Scale (ratio) ; Optoelectronics ; Physics Graphene research and applications ; 2D Materials and Applications ; Graphene and Nanomaterials Applications
Authors: B. Andriyevsky | I. E. Barchiy | I.P. Studenyak | А. І. Кашуба | M. Piasecki
Source: Research Square (preprint, 2021-07-21)
Field: Materials Science — Materials Chemistry

Electron, Phonon and Thermoelectric Properties of Cu7PS6 Crystal Calculated at DFT Level Abstract The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu 7 PS 6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu 7 PS 6 , we take into account the dependence of the electron effective mass m * on the redundant carrier concentration n . We propose to use the Burstein-Moss effect for the calculation of the electron effective mass m * of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu 7 PS 6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu 7 PS 6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m⋅K)), which is favorable to achieve the large thermoelectric figure of merit. Thermoelectric effect ; Thermoelectric materials ; Thermal conductivity ; Materials science ; Copper ; Phonon ; Condensed matter physics ; Seebeck coefficient ; Effective mass (spring–mass system) ; Thermodynamics ; Physics ; Metallurgy ; Composite material Advanced Thermoelectric Materials and Devices ; Semiconductor materials and interfaces ; Chalcogenide Semiconductor Thin Films