Search results for: molecular interfacial layer

Authors: Tsu-Hsu Yen

Abstract:

The interfacial gas adsorption presents a frequent challenge and opportunity for micro-/nano-fluidic operation. In this study, we investigate the wettability, gas accumulation, and nanobubble formation on various homogeneous surface conditions by using MD simulation, including a series of 3D and quasi-2D argon-water-solid systems simulation. To precisely determine the wettability on various substrates, several indicators were calculated. Among these wettability indicators, the water PMF (potential of mean force) has the most correlation tendency with interfacial water molecular orientation than depletion layer width and droplet contact angle. The results reveal that the aggregation of argon molecules on substrates not only depending on the level of hydrophobicity but also determined by the competition between gas-solid and water-solid interaction as well as water molecular structure near the surface. In addition, the surface nanobubble is always observed coexisted with the gas enrichment layer. The water structure adjacent to water-gas and water-solid interfaces also plays an important factor in gas out-flux and gas aggregation, respectively. The quasi-2D simulation shows that only a slight difference in the curved argon-water interface from the plane interface which suggests no noticeable obstructing effect on gas outflux from the gas-water interfacial water networks.

Keywords: gas aggregation, interfacial nanobubble, molecular dynamics simulation, wettability

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Authors: M. H. Aldahrob, A. Kokce, S. Altindal, H. E. Lapa

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In order to obtain the detailed information about the effect of (Zn-doped PVA) interfacial layer, surface states (Nss) and series resistance (Rs) on electrical characteristics, both Au/n- type 4H-SiC (MS) with and without (Zn doped PVA) interfacial layer were fabricated to compare. The main electrical parameters of them were investigated using forward and reverse bias current-voltage (I-V), capacitance-voltage (C-V) and conductance –voltage (G/W –V) measurements were performed at room temperature. Experimental results show that the value of ideality factor (n), zero –bias barrier height (ΦBo), Rs, rectifier rate (RR=IF/IR) and the density of Nss are strong functions interfacial layer and applied bias voltage. The energy distribution profile of Nss was obtained from forward bias I-V data by taking into account voltage dependent effective BH (ΦBo) and ideality factor (n(V)). Voltage dependent profile of Rs was also obtained both by using Ohm’s law and Nicollian and Brew methods. The other main diode parameters such as the concentration of doping donor atom (ND), Fermi energy level (EF).BH (ΦBo), depletion layer with (WD) were obtained by using the intercept and slope of the reverse bias C-2 vs V plots. It was found that (Zn-doped PVA) interfacial layer lead to a quite decrease in the values Nss, Rs and leakage current and increase in shunt resistance (Rsh) and RR. Therefore, we can say that the use of thin (Zn-doped PVA) interfacial layer can quite improved the performance of MS structure.

Keywords: interfacial polymer layer, thickness dependence, electric and dielectric properties, series resistance, interface state

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Authors: Pavlo Selyshchev, Samuel Akintunde

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A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: phase formation, binary systems, interfacial reaction, diffusion, compound layers, growth kinetics

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Authors: Bahattin Abay

Abstract:

Thin film of polycyclic aromatic hydrocarbon rubrene, C₄₂H₂₈ (5,6,11,12-tetraphenyltetracene), has been surfaced on Moderately Doped (MD) n-InP substrate as an interfacial layer by means of spin coating technique for the electronic modification of Au/MD n-InP structure. Ex situ annealing has been carried out at 150 °C for three minutes under a brisk flow of nitrogen for the better adhesion of the deposited film with the substrate surface. Room temperature electrical characterization has been performed on the C₄₂H₂₈/MD n-InP hybrid junctions by current-voltage (I-V) and capacitance-voltage (C-V) measurement in the dark. It has been seen that the C₄₂H₂₈/MD n-InP structure demonstrated extraordinary rectifying behavior. An effective barrier height (BH) as high as 0.743 eV, along with an ideality factor very close to unity (n=1.203), has been achieved for C₄₂H₂₈/n-InP organic/inorganic device. A thin C₄₂H₂₈ interfacial layer between Au and MD n-InP also reduce the reverse leakage current by almost four orders of magnitude and enhance the BH about 0.278 eV. This good performance of the device is ascribed to the passivation effect of organic interfacial layer between Au and n-InP. By using C-V measurement, in addition, the value of BH of the C₄₂H₂₈/n-InP organic/inorganic hybrid junctions have been obtained as 0.796 eV. It has been seen that both of the BH value (0.743 and 0.796 eV) for the organic/inorganic hybrid junction obtained I-V and C-V measurement, respectively are significantly larger than that of the conventional Au/n-InP structure (0.465 and 0.503 eV). It was also seen that the device had good sensitivity to the light under 100 mW/cm² illumination conditions. The obtained results indicated that modification of the interfacial potential barrier for Metal/n-InP junctions might be attained using polycyclic aromatic hydrocarbon thin interlayer C₄₂H₂₈.

Keywords: I-V and C-V measurements, heterojunction, n-InP, rubrene, surface passivation

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Authors: Mohammad Ranjbaran Madiseh

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In this research, an experimental apparatus has been developed for observing interfacial stability and deformation of multilayer pressure-driven channel flows. The interface instability of the co-extrusion flow of polyethylene and polypropylene is studied experimentally in a slit geometry. By investigating the growing interfacial wave (IW) and tensile stress of extrudate samples, a relationship between interfacial instability (II) and mechanical properties of polypropylene (PP) and high-density polyethylene (HDPE) has been established. It is shown that the mechanism of interfacial strength is related to interfacial instabilities as well as interfacial strength. It is shown that there is an ability to forecast the quality of final products in the co-extrusion process. In this study, it is found that the instability is controlled by its dominant wave number, which is associated with maximum tensile stress at the interface.

Keywords: interfacial instability, interfacial strength, wave number, interfacial wave

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Authors: Woosuk Lee

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We controlled the electron injection rate in inverted quantum dot light-emitting diode (QLED) by inserting PEIE layer between ZnO electron transport layer(ETL) and quantum dots(QDs) layer and successfully demonstrated high efficiency of QLEDs. The inverted QLED has the layer structure of ITO(cathode)/ ZnO NPs/PEIE/QDs/PEIE/P-TPD/MoO3/Al(anode). The PEIE between poly-TPD hole transport layer (HTL) and quantum dot emitting layer protects QD EML during HTL coating process and improves the surface morphology. In addition, the hole injection barrier is reduced by upshifting the valence band maximum (VBM) of QDs. An additional layer of PEIE was introduced between ZnO and QD to balance charge within QD emissive layer in device, which serves as an effective electron blocking layer without changing device operating condition such as turn-on voltage and emissive spectra. As a result, the optimized QLED with 5nm PEIE shows a ~36% improved current efficiency and external quantum efficiency (EQE) compared to the QLED without PEIE.(maximum current efficiency, and EQE are achieved 70cd/A and 17.3%, respectively). In particular, the maximum brightness of the optimized QLED dramatically improved by a factor of 2.3 relative to the QLED without PEIE. The main reasons for these QLED performance improvement are due to the suppressing the leakage current across the device and well confined exciton by inserting PEIE layers.

Keywords: quantum dot light-emitting diodes, interfacial layer, charge-injection balance, suppressing QD charging

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Authors: Sang Koo Jeon, Seung Hoon Nahm, Oh Heon Kwon

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The unit cell of solid oxide fuel cell (SOFC) must be stacked as several layers type to obtain the high power. The most of researcher have concerned about the performance of stacked SOFC rather than the structural stability of stacked SOFC and especially interested how to design for reducing the electrical loss and improving the high efficiency. Consequently, the stacked SOFC able to produce the electrical high power and related parts like as manifold, gas seal, bipolar plate were developed to optimize the stack design. However, the unit cell of SOFC was just layered on the interconnector without the adhesion and the hydrogen and oxygen were injected to the interfacial layer in the high temperature. On the operating condition, the interfacial layer can be the one of the weak point in the stacked SOFC. Therefore the evaluation of the structural safety for the failure is essentially needed. In this study, interfacial adhesion between SOFC and metal adhesive was estimated in the high temperature environment. The metal adhesive was used to strongly connect the unit cell of SOFC with interconnector and provide the electrical conductivity between them. The four point bending test was performed to measure the interfacial adhesion. The unit cell of SOFC and SiO2 wafer were diced and then attached by metal adhesive. The SiO2 wafer had the center notch to initiate a crack from the tip of the notch. The modified stereomicroscope combined with the CCD camera and system for measuring the length was used to observe the fracture behavior. Additionally, the interfacial adhesion was evaluated in the high temperature condition because the metal adhesive was affected by high temperature. Also the specimen was exposed in the furnace during several hours and then the interfacial adhesion was evaluated. Finally, the interfacial adhesion energy was quantitatively determined and compared in the each condition.

Keywords: solid oxide fuel cell (SOFC), metal adhesive, adhesion, high temperature

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Authors: Rui Wang, Shanfa Tang, Yuanwu Dong, Siyao Wang

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A carboxylate Gemini surfactant N, N`-bis (3-chloro-2 -hydroxypropane-N-dodecyl secondary amine) p-phenylenediamine diacetate sodium (GD12-P-12) was synthesized by substitution and ring-opening reaction from p-phenylenediamine, sodium chloroacetate, epichlorohydrin, and dodecylamine. The synthesis conditions were optimized by controlling variables. The structure of GD12-P-12 was characterized by FT-IR and 1H NMR, and its foam performance, interfacial tension, viscosity was evaluated. The results show that the molecular structure of the synthesized product is consistent with that of the target product, the GD12-P-12 can reduce the oil-water interfacial tension to 7.49×10⁻³mN/m (ultra-low interfacial tension level) in 20min. GD12-P-12 surfactant has excellent foam performance, ultra-low interfacial tension, good temperature-resistant viscosity-increasing properties, has good application prospect in foam flooding.

Keywords: gemini surfactant, optimization of synthesis conditions, foam performance, low interfacial tension

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Authors: Bintao Wu, Xiangfang Xu, Yugang Miao，Duanfeng Han

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Joining of 1 mm thick aluminum 6061 to titanium TC4 was conducted using Bypass-current MIG welding-brazed, and stable welding process and good bead appearance were obtained. The Joint profile and microstructure of Ti/Al joints were observed by optical microscopy and SEM and then the structure of the interfacial reaction layers were analyzed in details. It was found that the intermetallic compound layer at the interfacial top is in the form of columnar crystal, which is in short and dense state. A mount of AlTi were observed at the interfacial layer near the Ti base metal while intermetallic compound like Al3Ti、TiSi3 were formed near the Al base metal, and the Al11Ti5 transition phase was found in the center of the interface layer due to the uneven distribution inside the weld pool during the welding process. Tensile test results show that the average tensile strength of joints is up to 182.6 MPa, which reaches about 97.6% of aluminum base metal. Fracture is prone to occur in the base metal with a certain amount of necking.

Keywords: bypass-current MIG welding-brazed, Al alloy, Ti alloy, joint characteristics, mechanical properties

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Ilya Simanovskii

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Nonlinear convective flows developed under the joint action of buoyant and thermo-capillary effects in a two-layer system with periodic boundary conditions on the lateral walls have been investigated. The influence of an interfacial heat release on oscillatory regimes has been studied. The computational regions with different lengths have been considered. It is shown that the development of oscillatory instability can lead to the appearance of different no steady flows.

Keywords: interface, instabilities, two-layer systems, bioinformatics, biomedicine

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Authors: Mohamed H. Gabr, Kiyoshi Uzawa

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The current study aims to investigate the effect of fillers with different geometries and sizes on the interfacial shear properties of PA6 composites with de-sized carbon fiber. The fillers which have been investigated are namely; nano-layer silicates (nanoclay), sub-micro aluminum titanium (ALTi) particles, and multiwall carbon nanotube (MWCNT). By means of X-ray photoelectron spectroscopy (XPS), epoxide group which defined as a sizing agent, has been removed. Sizing removal can reduce the acid parameter of carbon fibers surface promoting bonding strength at the fiber/matrix interface which is a desirable property for the carbon fiber composites. Microdroplet test showed that the interfacial shear strength (IFSS) has been enhanced with the addition of 10wt% ALTi by about 23% comparing with neat PA6. However, with including other types of fillers into PA6, the results did not show enhancement of IFSS.

Keywords: sub-micro particles, nano-composites, interfacial shear strength, polyamide 6

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Authors: Radia Kamel

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Considerable progress has been made in the development of bulk-heterojunction organic solar cells (OSCs) based on a blend of p-type and n-type organic semiconductors. To optimize the interfacial properties between the active layer and the electrode, a cathode buffer layer (CBL) is introduced. This layer can reduce the leakage current, increasing the open-circuit voltage and the fill factor while improving the OSC stability. In this work, the performance of PM6:Y6 OSC with 1-Chloronaphthalene as an additive is examined. To accomplish this, three CBLs PNDIT-F3N-Br, ZrAcac, and PDINO, are compared using the conventional configuration. The device with PNDIT-F3N-Br as CBL exhibits the highest power conversion efficiency of 16.04%. The results demonstrate that modifying the cathode buffer layer is crucial for achieving high-performance OSCs.

Keywords: bulk heterojunction, cathode buffer layer, efficiency, organic solar cells

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Authors: Rui Wang, Shanfa Tang, Yuanwu Dong, Siyao Wang, Zhaowen Jiang, Di Han

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A sulfonate Gemini surfactant sodium N,N`-bis(tetradecanoyl) propanediamine dipropyl sulfonate (GNS-14) was synthesized from 1,3-propanediamine, tetradecanoyl chloride, and1,3-propanesulfonic lactone. GNS-14 was characterized by FT-IR, 1H NMR. The surface activity, interfacial activity, and emulsification properties of GNS-14 solution were systematically studied. The critical micelle concentration (CCMC) of GNS-14 surfactant was 0.056 mmol/L, and the surface tension (γCMC) was 18.2 mN/m; at 50℃, 0.5% GNS-14 solution can reduce the oil-water interfacial tension to 6.5×10−2 mN/m. GNS-14 has excellent surface activity, interfacial activity, and emulsifying properties.

Keywords: gemini surfactants, surface tension, low interfacial tension, emulsifying properties

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Authors: Xi Quan Cheng, Yan Chao Xu, Xu Jiang, Lu Shao, Cher Hon Lau

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A hydrophilic thin-film-composite (TFC) nanofiltration (NF) membrane has been developed through the interfacial polymerization (IP) of amino-functional polyethylene glycol (PEG) and trimesoyl chloride. The selective layer is formed on a polyethersulfone (PES) support that is characterized using FTIR, XPS and SEM, and is dependent on monomer immersion duration, and the concentration of monomers and additives. The higher hydrophilicity alongside the larger pore size of the PEG-based selective layer is the key to a high water flux of 66.0 L m-2 h-1 at 5.0 bar. With mean pore radius of 0.42 nm and narrow pore size distribution, the MgSO4 rejections of the PEG based PA TFC NF membranes can reach up to 80.2 %. The hydrophilic PEG based membranes shows positive charged since the isoelectric points range from pH=8.9 to pH=9.1 and the rejection rates for different salts of the novel membranes are in the order of R(MgCl2)>R(MgSO4)>R(NaCl)>R(Na2SO4). The pore sizes and water permeability of these membranes are tailored by varying the molecular weight and molecular architecture of amino-functional PEG. Due to the unique structure of the selective layer of the PEG based membranes consisting of saturated aliphatic construction unit (CH2-CH2-O), the membranes demonstrate dual resistance to fouling and chlorine. The membranes maintain good salt rejections and high water flux of PEG based membranes after treatment by 2000 ppm NaClO for 24 hours. Interestingly, the PEG based membranes exhibit excellent fouling resistance with a water flux recovery of 90.2 % using BSA as a model molecule. More importantly, the hydrophilic PEG based NF membranes have been exploited to separate several water soluble antibiotics (such as tobramycin, an aminoglycoside antibiotic applied in the treatment of various types of bacterial infections), showing excellent performance in concentration or removal of antibioics.

Keywords: nanofiltration, antibiotic separation, hydrophilic membrane, high flux

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Authors: Jiwuer Jilili, Iogann Tolbatov, Mousumi U. Kahaly

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Metal to insulator transition and interfacial magnetism of the LaNiO₃ based superlattice are main interest due to thickness dependent electronic response and tunable magnetic behavior. We investigate the structural, electronic, and magnetic properties of recently experimentally synthesized (LaNiO₃)n/(CaMnO₃)m superlattices with varying LaNiO₃ thickness using density functional theory. The effect of the on-site Coulomb interaction is discussed. In switching from zero to finite U value for Ni atoms, LaNiO₃ shows transitions from half-metallic to metallic character, while spinning ordering changes from paramagnetic to ferromagnetic (FM). For CaMnO₃, U < 3 eV on Mn atoms results in G-type anti-FM spin ordering whereas increasing U value yields FM ordering. In superlattices, metal to insulator transition was achieved with a reduction of LaNiO₃ thickness. The system with one layer of LaNiO₃ yields insulating character. Increasing LaNiO₃ to two layers and above results in the onset of the metallic character with a major contribution from Ni and Mn 3d eg states. Our results for interfacial ferromagnetism, induced Ni magnetic moments and novel antiferromagnetically coupled Ni atoms are consistent with the recent experimental findings. The possible origin of the emergent magnetism is proposed in terms of the exchange interaction and Anderson localization.

Keywords: density functional theory, interfacial magnetism, metal-insulator transition, Ni magnetism.

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Authors: Neha Kanodia, M. Kamil

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Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

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Authors: Shi Qi Koo, Ahmad Beng Hong Kueh

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In the present work, the finite element formulation for the investigation of the effects of a localized interfacial degeneration on the dynamic behavior of the [90˚/0˚] laminated composite plate employing the state-space technique is performed. The stiffness of the laminate is determined by assembling the stiffnesses of sub-elements. This includes an introduction of an interface layer adopting the virtually zero-thickness formulation to model the interfacial degeneration. Also, the kinematically consistent mass matrix and proportional damping have been formulated to complete the free vibration governing expression. To simulate the interfacial degeneration of the laminate, the degenerated areas are defined from the center propagating outwards in a localized manner. It is found that the natural frequency, damped frequency and damping ratio of the plate decreases as the degenerated area of the interface increases. On the contrary, the loss factor increases correspondingly.

Keywords: dynamic finite element, localized interface degeneration, proportional damping, state-space modeling

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Authors: Pei-Jung Wu, Ching-Ying Huang, Chih-Chia Lin, Chun-Han Li, Chien-Yuan Wang

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The fuel cell market has considerable development potential, but the cost is still less competitive. Replacing the traditional graphite plate with a stainless steel plate as a bipolar plate can greatly reduce the weight and volume of the stack, and has more cost advantages. However, the passivation layer on the surface of stainless steel makes the contact resistance reach the ohmic level and reduces the performance of the fuel cell. Therefore, it is necessary to reduce the interfacial contact resistance through the surface treatment. In this research, the thickness, uniformity, interfacial contact resistance (ICR), and adhesion of the carbon-based layer was analyzed. On the other hand, the effect of coating properties on the performance of the fuel cell was verified through I-V tests. The results show that after coating the contact resistance is greatly reduced by three stages to the microohm level, and as the film thickness is reduced, the contact resistance is reduced from 229~118 mΩ-cm² to 135~73 mΩ-cm² at a general assembly pressure of 1 to 2 MPa., and the current density at 0.6 V increased from 485.7 mA/cm² to 575.7 mA/cm². This study verifies the importance of the uniformity and ICR of the coating on proton exchange membrane fuel cell (PEMFC), and the surface coating technology is the key to affecting the characteristics of the coating.

Keywords: contact resistance, proton exchange membrane fuel cell, PEMFC, SS bipolar plate, spray coating process

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Authors: Filip Stojcevski, Tim Hilditch, Luke Henderson

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Although carbon fibre composites are becoming ever more prominent in the engineering industry, interfacial failure still remains one of the most common limitations to material performance. Carbon fiber surface treatments have played a major role in advancing composite properties however research into the influence of manufacturing variables on a fiber manufacturing line is lacking. This project investigates the impact of altering carbon fiber manufacturing conditions on a production line (specifically electrochemical oxidization and sizing variables) to assess fiber-matrix adhesion. Pristine virgin fibers were manufactured and interfacial adhesion systematically assessed from a microscale (single fiber) to a mesoscale (12k tow), and ultimately a macroscale (laminate). Correlations between interfacial shear strength (IFSS) at each level is explored as a function of known interfacial bonding mechanisms; namely mechanical interlocking, chemical adhesion and fiber wetting. Impact of these bonding mechanisms is assessed through extensive mechanical, topological and chemical characterisation. They are correlated to performance as a function of IFSS. Ultimately this study provides a bottoms up approach to improving composite laminates. By understanding the scaling effects from a singular fiber to a composite laminate and linking this knowledge to specific bonding mechanisms, material scientists can make an informed decision on the manufacturing conditions most beneficial for interfacial adhesion.

Keywords: carbon fibers, interfacial adhesion, surface treatment, sizing

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Authors: S. Arabnejad, D. W. C. Cheong, H. Chaobin, V. P. W. Shim

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Debonding is the one of the fundamental damage mechanisms in particle field composites. This phenomenon gains more importance in nano composites because of the extensive interfacial region present in these materials. Understanding the debonding mechanism accurately, can help in understanding and predicting the response of nano composites as the interface deteriorates. The small length scale of the phenomenon makes the experimental characterization complicated and the results of it, far from real physical behavior. In this study the damage process in nylon-6/silica interface is examined through Molecular Dynamics (MD) modeling and simulations. The silica has been modeled with three forms of surfaces – without any surface treatment, with the surface treatment of 3-aminopropyltriethoxysilane (APTES) and with Hexamethyldisilazane (HMDZ) surface treatment. The APTES surface modification used to create functional groups on the silica surface, reacts and form covalent bonds with nylon 6 chains while the HMDZ surface treatment only interacts with both particle and polymer by non-bond interaction. The MD model in this study uses a PCFF force field. The atomic model is generated in a periodic box with a layer of vacuum on top of the polymer layer. This layer of vacuum is large enough that assures us from not having any interaction between particle and substrate after debonding. Results show that each of these three models show a different traction separation behavior. However, all of them show an almost bilinear traction separation behavior. The study also reveals a strong correlation between the length of APTES surface treatment and the cohesive strength of the interface.

Keywords: debonding, surface treatment, cohesive response, separation behaviour

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Authors: Ehsan Alishahi, Chuang Deng

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Commercial applications of bulk metallic glasses (BMGs) were restricted due to the sudden brittle failure mode which was the main drawback in these new class of materials. Therefore, crystalline-amorphous (C-A) composites were introduced as a toughening strategy in BMGs. In spite of numerous researches in the area of metallic C-A composites, the fundamental structure-property relation in these composites that are not exactly known yet. In this study, it is aimed to investigate the fundamental properties of crystalline-amorphous interface in a model system of Cu/CuZr by using molecular dynamics simulations. Several parameters including interface energy and mechanical properties were investigated by means of atomic models and employing Embedded Atom Method (EAM) potential function. It is found that the crystalline-amorphous interfacial energy weakly depends on the orientation of the crystalline layer, which is in stark contrast to that in a regular crystalline grain boundary. Additionally, the results showed that the interface controls the yielding of the crystalline-amorphous composites during uniaxial tension either by serving as sources for dislocation nucleation in the crystalline layer or triggering local shear transformation zones in amorphous layer. The critical resolved shear stress required to nucleate the first dislocation is also found to strongly depend on the crystalline orientation. Furthermore, it is found that the interaction between dislocations and shear localization at the crystalline-amorphous interface oriented in different directions can lead to a change in the deformation mode. For instance, while the dislocation and shear banding are aligned to each other in {0 0 1} interface plane, the misorientation angle between these failure mechanisms causing more homogeneous deformation in {1 1 0} and {1 1 1} crystalline-amorphous interfaces. These results should help clarify the failure mechanism of crystalline-amorphous composites under various loading conditions.

Keywords: crystalline-amorphous, composites, orientation, plasticity

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Authors: Mao Li, Yuguang Ma, Katsuhiko Ariga

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The performance of functional materials is governed by their ability to interact with surrounding environments in a well-defined and controlled manner. Layer-by-Layer (LbL) assembly is one of the most widely used technologies for coating both planar and particulate substrates in a diverse range of fields, including optics, energy, catalysis, separations, and biomedicine. Herein, we introduce electrochemical-coupling layer-by-layer assembly as a novel fabrication methodology for preparing layered thin films. This assembly method not only determines the process properties (such as the time, scalability, and manual intervention) but also directly control the physicochemical properties of the films (such as the thickness, homogeneity, and inter- and intra-layer film organization), with both sets of properties linked to application-specific performance.

Keywords: layer by layer assembly, electropolymerization, carbazole, optical thin film, electronics

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: S. Naderizadeh, A. Athanassiou, I. S. Bayer

Abstract:

This work describes a layer-by-layer spraying method to produce a non-wetting coating, based on thermoplastic polyurethane (TPU) and silica nanoparticles (Si-NPs). The main purpose of this work was to transform a hydrophilic polymer to superhydrophobic coating. The contact angle of pure TPU was measured about 77˚ ± 2, and water droplets did not roll away upon tilting even at 90°. But after applying a layer of Si-NPs on top of this, not only the contact angle increased to 165˚ ± 2, but also water droplets can roll away even below 5˚ tilting. The most important restriction in this study was the weak interfacial adhesion between polymer and nanoparticles, which had a bad effect on durability of the coatings. To overcome this problem, we used a very thin layer of graphene nanoplatelets (GNPs) as an interlayer between TPU and Si-NPs layers, followed by thermal treatment at 150˚C. The sample’s morphology and topography were characterized by scanning electron microscopy (SEM), EDX analysis and atomic force microscopy (AFM). It was observed that Si-NPs embedded into the polymer phase in the presence of GNPs layer. It is probably because of the high surface area and considerable thermal conductivity of the graphene platelets. The contact angle value for the sample containing graphene decreased a little bit respected to the coating without graphene and reached to 156.4˚ ± 2, due to the depletion of the surface roughness. The durability of the coatings against abrasion was evaluated by Taber® abrasion test, and it was observed that superhydrophobicity of the coatings remains for a longer time, in the presence of GNPs layer. Due to the simple fabrication method and good durability of the coating, this coating can be used as a durable superhydrophobic coating for metals and can be produced in large scale.

Keywords: graphene, silica nanoparticles, superhydrophobicity, thermoplastic polyurethane

Procedia PDF Downloads 156

Authors: Manuel Salado, Mikel Rincón, Arkaitz Fidalgo, Roberto Fernandez, Senentxu Lanceros-Méndez

Abstract:

Lithium-ion batteries (LIBs) are a promising technology for energy storage, but they suffer from safety concerns due to the use of flammable organic solvents in their liquid electrolytes. Solid-state electrolytes (SSEs) offer a potential solution to this problem, but they have their own limitations, such as poor ionic conductivity and high interfacial resistance. The aim of this research was to develop a new type of SSE based on metal-organic frameworks (MOFs) and ionic liquids (ILs). MOFs are porous materials with high surface area and tunable electronic properties, making them ideal for use in SSEs. ILs are liquid electrolytes that are non-flammable and have high ionic conductivity. A series of MOFs were synthesized, and their electrochemical properties were evaluated. The MOFs were then infiltrated with ILs to form a quasi-solid gel and solid xerogel SSEs. The ionic conductivity, interfacial resistance, and electrochemical performance of the SSEs were characterized. The results showed that the MOF-IL SSEs had significantly higher ionic conductivity and lower interfacial resistance than conventional SSEs. The SSEs also exhibited excellent electrochemical performance, with high discharge capacity and long cycle life. The development of MOF-IL SSEs represents a significant advance in the field of solid-state electrolytes. The high ionic conductivity and low interfacial resistance of the SSEs make them promising candidates for use in next-generation LIBs. The data for this research was collected using a variety of methods, including X-ray diffraction, scanning electron microscopy, and electrochemical impedance spectroscopy. The data was analyzed using a variety of statistical and computational methods, including principal component analysis, density functional theory, and molecular dynamics simulations. The main question addressed by this research was whether MOF-IL SSEs could be developed that have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. The results of this research demonstrate that MOF-IL SSEs are a promising new type of solid-state electrolyte for use in LIBs. The SSEs have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. These properties make them promising candidates for use in next-generation LIBs that are safer and have higher energy densities.

Keywords: energy storage, solid-electrolyte, ionic liquid, metal-organic-framework, electrochemistry, organic inorganic plastic crystal

Procedia PDF Downloads 39

Authors: T. Abohalkuma, J. Telegdi

Abstract:

Preparation, characterization, and application of self-assembled monolayers (SAM) formed by fluorophosphonic and undecenyl phosphonic acids on carbon steel surfaces as anticorrosive nanocoatings were demonstrated. The anticorrosive efficacy of these SAM layers was followed by atomic force microscopy, as the change in the surface morphology caused by layer deposition and corrosion processes was monitored. The corrosion process was determined by electrochemical potentiodynamic polarization, whereas the surface wettability of the carbon steel samples was tested with the use of static and dynamic contact angle measurements. Results showed that both chemicals produced good protection against corrosion as they performed as anodic inhibitors, especially with increasing the time of layer formation, which results in a more compact molecular film. According to the atomic force microscope (AFM) images, the fluoro-phosphonic acid self-assembled molecular layer can control the general as well as the pitting corrosion, but the SAM layers of the undecenyl-phosphonic acid cannot inhibit the pitting corrosion. The AFM and the contact angle measurements confirmed the results achieved by electrochemical measurements.

Keywords: nanolayers, corrosion, phosphonic acids, coatings

Procedia PDF Downloads 132

Authors: Aditya Khanna, Andrei Kotousov

Abstract:

A novel method is presented for obtaining the stress field induced by an edge dislocation in a multilayered composite. To demonstrate the applications of the obtained solution, we consider the problem of an interfacial crack in a periodically layered bimaterial medium. The crack is modeled as a continuous distribution of edge dislocations and the Distributed Dislocation Technique (DDT) is utilized to obtain numerical results for the energy release rate (ERR). The numerical results correspond well with previously published results and the comparison serves as a validation of the obtained dislocation solution.

Keywords: distributed dislocation technique, edge dislocation, elastic field, interfacial crack, multi-layered composite

Procedia PDF Downloads 408

Authors: Y. M. Al-Wahaibi, S. N. Al-Bahry, A. E. Elshafie, A. S. Al-Bemani, S. J. Joshi, A. K. Al-Bahri

Abstract:

Crude oil is a major source of global energy. The major problem is its widespread use and demand resulted is in increasing environmental pollution. One associated pollution problem is ‘oil spills’. Oil spills can be remediated with the use of chemical dispersants, microbial biodegradation and microbial metabolites such as biosurfactants. Four different minimal salt media for biosurfactant production by Bacillus isolated from oil contaminated sites from Oman were screened. These minimal salt media were supplemented with either glucose or sucrose as a carbon source. Among the isolates, W16 and B30 produced the most active biosurfactants. Isolate W16 produced better biosurfactant than the rest, and reduced surface tension (ST) and interfacial tension (IFT) to 25.26mN/m and 2.29mN/m respectively within 48h which are characteristics for removal of oil in contaminated sites. Biosurfactant was produced in bulk and extracted using acid precipitation method. Thin Layer Chromatography (TLC) of acid precipitate biosurfactant revealed two concentrated bands. Further studies of W16 biosurfactant in bioremediation of oil spills are recommended.

Keywords: oil contamination, remediation, Bacillus spp, biosurfactant, surface tension, interfacial tension

Procedia PDF Downloads 233

Authors: Saifon Chongthub

Abstract:

The purpose of this research is to synthesize adsorbent foam for CO2 adsorption. The polymer was prepared from poly High Internal Phase Emulsion (PolyHIPE) using styrene as monomer and divinylbenzene as comonomer. Its morphology was determined by Scanning Electron Microscopy (SEM). To further increased CO2 adsorption of the prepared polyHIPE, the layer by layer (LbL) technique was applied, which alternated polyelectrolyte injection between layers of Poly(styrenesulfonate) (PSS) and Poly(diallyldimetyl-ammonium chloride)(PDADMAC) as primary layer, and layers of PSS and polyetyleneimine (PEI) as secondary layer.

Keywords: high internal phase emulsion, polyHIPE, surface modification, layer by layer technique, CO2 adsorption

Procedia PDF Downloads 258