scholarly journals Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7554
Author(s):  
Radhika Vaid ◽  
Erol Yildirim ◽  
Melissa A. Pasquinelli ◽  
Martin W. King
Keyword(s):  
Polylactic Acid ◽  
Density Functional ◽  
Hydrolytic Degradation ◽  
Physical And Mechanical Properties ◽  
Strength Loss ◽  
Fiber Spinning ◽  
Surface Erosion ◽  
Fibrous Materials ◽  
Wide Range ◽  
Alkaline Conditions

Polylactic acid (PLA) is a widely used bioresorbable polymer in medical devices owing to its biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable solution for a wide variety of other applications, including packaging. Because of its widespread use, there have been many studies evaluating this polymer. However, gaps still exist in our understanding of the hydrolytic degradation in extreme pH environments and its impact on physical and mechanical properties, especially in fibrous materials. The goal of this work is to explore the hydrolytic degradation of PLA fibers as a function of a wide range of pH values and exposure times. To complement the experimental measurements, molecular-level details were obtained using both molecular dynamics (MD) simulations with ReaxFF and density functional theory (DFT) calculations. The hydrolytic degradation of PLA fibers from both experiments and simulations was observed to have a faster rate of degradation in alkaline conditions, with 40% of strength loss of the fibers in just 25 days together with an increase in the percent crystallinity of the degraded samples. Additionally, surface erosion was observed in these PLA fibers, especially in extreme alkaline environments, in contrast to bulk erosion observed in molded PLA grafts and other materials, which is attributed to the increased crystallinity induced during the fiber spinning process. These results indicate that spun PLA fibers function in a predictable manner as a bioresorbable medical device when totally degraded at end-of-life in more alkaline conditions.

scholarly journals Fabrication and Characterization of Polylactic Acid Electrospun Scaffolds Modified with Multi-Walled Carbon Nanotubes and Hydroxyapatite Nanoparticles

Biomimetics ◽  
2020 ◽  
Vol 5 (3) ◽  
pp. 43
Author(s):  
Athanasios Kotrotsos ◽  
Prokopis Yiallouros ◽  
Vassilis Kostopoulos
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Polylactic Acid ◽  
Physical And Mechanical Properties ◽  
Polymeric Materials ◽  
Cost Effective ◽  
Electrospinning Process ◽  
Wide Range ◽  
Multi Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

The solution electrospinning process (SEP) is a cost-effective technique in which a wide range of polymeric materials can be electrospun. Electrospun materials can also be easily modified during the solution preparation process (prior SEP). Based on this, the aim of the current work is the fabrication and nanomodification of scaffolds using SEP, and the investigation of their porosity and physical and mechanical properties. In this study, polylactic acid (PLA) was selected for scaffold fabrication, and further modified with multi-walled carbon nanotubes (MWCNTs) and hydroxyapatite (HAP) nanoparticles. After fabrication, porosity calculation and physical and mechanical characterization for all scaffold types were conducted. More precisely, the morphology of the fibers (in terms of fiber diameter), the surface properties (in terms of contact angle) and the mechanical properties under the tensile mode of the fabricated scaffolds have been investigated and further compared against pristine PLA scaffolds (without nanofillers). Finally, the scaffold with the optimal properties was proposed as the candidate material for potential future cell culturing.

Intrinsic Stacking Interactions of Natural and Artificial Nucleobases

2019 ◽  
Author(s):  
Drew P. Harding ◽  
Laura J. Kingsley ◽  
Glen Spraggon ◽  
Steven Wheeler
Keyword(s):  
Gas Phase ◽  
Electrostatic Interactions ◽  
Density Functional ◽  
Molecular Descriptors ◽  
Stacking Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Binding Partner ◽  
Heavy Atoms ◽  
Wide Range

The intrinsic (gas-phase) stacking energies of natural and artificial nucleobases were explored using density functional theory (DFT) and correlated ab initio methods. Ranking the stacking strength of natural nucleobase dimers revealed a preference in binding partner similar to that seen from experiments, namely G > C > A > T > U. Decomposition of these interaction energies using symmetry-adapted perturbation theory (SAPT) showed that these dispersion dominated interactions are modulated by electrostatics. Artificial nucleobases showed a similar stacking preference for natural nucleobases and were also modulated by electrostatic interactions. A robust predictive multivariate model was developed that quantitively predicts the maximum stacking interaction between natural and a wide range of artificial nucleobases using molecular descriptors based on computed electrostatic potentials (ESPs) and the number of heavy atoms. This model should find utility in designing artificial nucleobase analogs that exhibit stacking interactions comparable to those of natural nucleobases. Further analysis of the descriptors in this model unveil the origin of superior stacking abilities of certain nucleobases, including cytosine and guanine.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Complex Refractive Index ◽  
Single Layer ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Wide Range ◽  
Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

Structure and properties of compact articles from high-alloyed iron powder with adding of boron nitride

2020 ◽  
pp. 39-48
Author(s):  
B. O. Bolshakov ◽  
◽  
R. F. Galiakbarov ◽  
A. M. Smyslov ◽  
◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Boron Nitride ◽  
Grain Boundary ◽  
Bending Strength ◽  
Physical And Mechanical Properties ◽  
Operating Conditions ◽  
Structure And Properties ◽  
Steam Turbines ◽  
Friction Forces ◽  
Wide Range

The results of the research of structure and properties of a composite compact from 13 Cr – 2 Мо and BN powders depending on the concentration of boron nitride are provided. It is shown that adding boron nitride in an amount of more than 2% by weight of the charge mixture leads to the formation of extended grain boundary porosity and finely dispersed BN layers in the structure, which provides a high level of wearing properties of the material. The effect of boron nitride concentration on physical and mechanical properties is determined. It was found that the introduction of a small amount of BN (up to 2 % by weight) into the compacts leads to an increase in plasticity, bending strength, and toughness by reducing the friction forces between the metal powder particles during pressing and a more complete grain boundary diffusion process during sintering. The formation of a regulated structure-phase composition of powder compacts of 13 Cr – 2 Mо – BN when the content of boron nitride changes in them allows us to provide the specified physical and mechanical properties in a wide range. The obtained results of studies of the physical and mechanical characteristics of the developed material allow us to reasonably choose the necessary composition of the powder compact for sealing structures of the flow part of steam turbines, depending on their operating conditions.

scholarly journals Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
José A. Zamora Zeledón ◽  
Michaela Burke Stevens ◽  
G. T. Kasun Kalhara Gunasooriya ◽  
Alessandro Gallo ◽  
Alan T. Landers ◽  
...  
Keyword(s):  
Metal Binding ◽  
Precious Metal ◽  
Metal Content ◽  
Density Functional ◽  
Binding Energies ◽  
Intrinsic Activity ◽  
Energy Technologies ◽  
Highly Active ◽  
Wide Range ◽  
Precious Metal Content

AbstractAlloying is a powerful tool that can improve the electrocatalytic performance and viability of diverse electrochemical renewable energy technologies. Herein, we enhance the activity of Pd-based electrocatalysts via Ag-Pd alloying while simultaneously lowering precious metal content in a broad-range compositional study focusing on highly comparable Ag-Pd thin films synthesized systematically via electron-beam physical vapor co-deposition. Cyclic voltammetry in 0.1 M KOH shows enhancements across a wide range of alloys; even slight alloying with Ag (e.g. Ag0.1Pd0.9) leads to intrinsic activity enhancements up to 5-fold at 0.9 V vs. RHE compared to pure Pd. Based on density functional theory and x-ray absorption, we hypothesize that these enhancements arise mainly from ligand effects that optimize adsorbate–metal binding energies with enhanced Ag-Pd hybridization. This work shows the versatility of coupled experimental-theoretical methods in designing materials with specific and tunable properties and aids the development of highly active electrocatalysts with decreased precious-metal content.

scholarly journals Solution-Processed OLEDs Based on Thermally Activated Delayed Fluorescence Copper(I) Complexes with Intraligand Charge-Transfer Excited State

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1125
Author(s):  
Teng Teng ◽  
Jinfan Xiong ◽  
Gang Cheng ◽  
Changjiang Zhou ◽  
Xialei Lv ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Delayed Fluorescence ◽  
Quantum Yields ◽  
Functional Theory ◽  
Solution Processed ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Wide Range

A new series of tetrahedral heteroleptic copper(I) complexes exhibiting efficient thermally-activated delayed fluorescence (TADF) in green to orange electromagnetic spectral regions has been developed by using D-A type N^N ligand and P^P ligands. Their structures, electrochemical, photophysical, and electroluminescence properties have been characterized. The complexes exhibit high photoluminescence quantum yields (PLQYs) of up to 0.71 at room temperature in doped film and the lifetimes are in a wide range of 4.3–24.1 μs. Density functional theory (DFT) calculations on the complexes reveal the lowest-lying intraligand charge-transfer excited states that are localized on the N^N ligands. Solution-processed organic light emitting diodes (OLEDs) based on one of the new emitters show a maximum external quantum efficiency (EQE) of 7.96%.

scholarly journals A machine learning platform for the discovery of materials

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Carl E. Belle ◽  
Vural Aksakalli ◽  
Salvy P. Russo
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Gw Approximation ◽  
Dft Methods ◽  
Functional Theory ◽  
Unit Cell Size ◽  
Learning Platform ◽  
Photovoltaic Materials ◽  
Wide Range ◽  
Quantum Espresso

AbstractFor photovoltaic materials, properties such as band gap $$E_{g}$$ E g are critical indicators of the material’s suitability to perform a desired function. Calculating $$E_{g}$$ E g is often performed using Density Functional Theory (DFT) methods, although more accurate calculation are performed using methods such as the GW approximation. DFT software often used to compute electronic properties includes applications such as VASP, CRYSTAL, CASTEP or Quantum Espresso. Depending on the unit cell size and symmetry of the material, these calculations can be computationally expensive. In this study, we present a new machine learning platform for the accurate prediction of properties such as $$E_{g}$$ E g of a wide range of materials.

scholarly journals Performance Evaluation of Enzyme Breaker for Fracturing Applications under Simulated Reservoir Conditions

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3133
Author(s):  
Yuling Meng ◽  
Fei Zhao ◽  
Xianwei Jin ◽  
Yun Feng ◽  
Gangzheng Sun ◽  
...  
Keyword(s):  
Hydraulic Fracturing ◽  
Shear Resistance ◽  
Ammonium Persulfate ◽  
Fracturing Fluid ◽  
Medium Temperature ◽  
Fracture Conductivity ◽  
Wide Range ◽  
Reservoir Conditions ◽  
Alkaline Conditions ◽  
Resistance Performance

Fracturing fluids are being increasingly used for viscosity development and proppant transport during hydraulic fracturing operations. Furthermore, the breaker is an important additive in fracturing fluid to extensively degrade the polymer mass after fracturing operations, thereby maximizing fracture conductivity and minimizing residual damaging materials. In this study, the efficacy of different enzyme breakers was examined in alkaline and medium-temperature reservoirs. The parameters considered were the effect of the breaker on shear resistance performance and sand-suspending performance of the fracturing fluid, its damage to the reservoir after gel breaking, and its gel-breaking efficiency. The experimental results verified that mannanase II is an enzyme breaker with excellent gel-breaking performance at medium temperatures and alkaline conditions. In addition, mannanase II did not adversely affect the shear resistance performance and sand-suspending performance of the fracturing fluid during hydraulic fracturing. For the same gel-breaking result, the concentration of mannanase II used was only one fifth of other enzyme breakers (e.g., mannanase I, galactosidase, and amylase). Moreover, the amount of residue and the particle size of the residues generated were also significantly lower than those of the ammonium persulfate breaker. Finally, we also examined the viscosity-reducing capability of mannanase II under a wide range of temperatures (104–158 °F) and pH values (7–8.5) to recommend its best-use concentrations under different fracturing conditions. The mannanase has potential for applications in low-permeability oilfield development and to maximize long-term productivity from unconventional oilwells.

scholarly journals Heat Aged Tensile Strength Retention of Poly (p-phenylene terephthalamide) Sewing Thread

2008 ◽  
Vol 3 (4) ◽  
pp. 155892500800300 ◽  
Author(s):  
Walter R. Hall ◽  
Warren F. Knoff
Keyword(s):  
Hydrolytic Degradation ◽  
Oxidative Degradation ◽  
Thermal Exposure ◽  
Strength Loss ◽  
Degradation Process ◽  
Downstream Processing ◽  
Kink Bands ◽  
Sewing Thread ◽  
Continuous Filament ◽  
Strength Retention

The strength retention after exposure to elevated temperature in air of continuous filament and staple spun PPTA sewing thread and the precursor yarns was determined. For both types, the process of converting the greige yarn to thread reduced the amount of strength retained after thermal exposure. The continuous filament products retained more strength than the staple products. The data was fitted to a kinetic rate model in which two strength loss processes occurred. The first process occurred within about the first 5 minutes of thermal exposure and is hypothesized to be hydrolytic degradation. The estimated secondary degradation process activation energy suggests this to be thermo-oxidative degradation. Optical microscopy of filaments indicates a higher level of kink banding and other damage in continuous filament versus staple products and in finished thread versus the precursor yarns. The kink bands and damage are believed to be caused by the staple manufacturing process and the downstream processing of precursor yarn to finished sewing thread. The kink bands and damage are hypothesized to be responsible for the differences in strength retention.

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