Ternary Component Research Articles

Organic Bulk-Heterojunction Blends with Vertical Phase Separation for Enhanced Organic Photodetector Performance.

The ternary blending strategy is a fundamental approach that is widely recognized in the field of organic optoelectronics. In our investigation, leveraging the inherent advantages of the ternary component blending methodology, we introduced an innovative design for organic photodetectors (OPDs) aimed at reducing the dark current density (Jd) under reverse bias. This pioneering effort involved combining two distinct conjugated molecules (IT-4F and IEICO-4F) with a conjugated polymer (PM7), resulting in a composite material characterized by a well-defined vertical phase separation. To thoroughly explore device performance variations, we utilized a comprehensive array of analytical techniques, including atomic force microscopy (AFM) cross-section methodologies and Kelvin probe force microscopy (KPFM). Through the optimization of the blend ratio (PM7:IT-4F: IEICO-4F at 1:0.8:0.2), we achieved significant advancements. The resulting OPD demonstrated an exceptional reduction in JD, reaching a remarkably low value of 4.95 × 10-10 A cm-2, coupled with an ultra-high detectivity of 4.95 × 1013 Jones and an outstanding linear dynamic range exceeding 100 dB at 780 nm under a bias of -1V. Furthermore, the attained cutoff frequency reached an impressive 220 kHz, highlighting substantial improvements in device performance metrics. Of particular significance is the successful translation of this technological breakthrough into real-world applications, such as in heart rate sensing, underscoring its tangible utility and expanding its potential across various fields. This demonstrates its practical relevance and underscores its versatility in diverse settings.

Achieving 19.72% Efficiency in Ternary Organic Solar Cells through Electrostatic Potential‐Driven Morphology Control

AbstractThe ternary strategy has proven effective in enhancing the performance of organic solar cells (OSCs), yet identifying the optimal third component remains a challenge due to the lack of theoretical frameworks for predicting its impact based on molecular structure. This study addresses this challenge by proposing quantitative parameters derived from molecular surface electrostatic potential (ESP) as criteria for selecting ternary components. The asymmetric acceptor BTP‐OS, which exhibits a lower total average ESP and larger molecular polarization index relative to the host acceptor, is introduced into the PM6:L8‐BO system. This incorporation led to weakened ESP‐induced intermolecular interactions and reduce miscibility with donor polymer, resulting in an optimized multi‐scale morphology of the ternary blend. Consequently, the ternary device achieved an efficiency of 19.72%, one of the highest values for PM6:L8‐BO‐based ternary devices, with enhanced exciton dissociation and charge collection, lower energy disorder, and minimized non‐radiative energy losses. Comparable efficiency improvements are also verified in PM6:BTP‐eC9 and D18:N3 systems, demonstrating the broad applicability of the proposed approach. This study not only provides a practical and effective principle for selecting ternary components but also establishes a broader framework for optimizing ternary OSCs, potentially advancing the development of more efficient OSCs across diverse material systems.

One-pot hydrothermal synthesis of g-C3N4/BiOBr/Bi2MoO6 as a Z-scheme heterojunction for efficient photocatalytic degradation of ciprofloxacin (CIP) antibiotic and Rhodamine B (RhB) dye

Photocatalytic degradation of toxic organic pollutants using natural sunlight is a rapidly advancing area of research, particularly involving binary or ternary component photocatalysts with Z-type heterojunctions. In this study, ternary g-C3N4/BiOBr/Bi2MoO6 photocatalysts were fabricated using a simple one-pot solvothermal method. The morphology and physicochemical properties of the samples were characterized using various techniques, including X-ray diffraction analysis (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS), confirming the presence of BiOBr, Bi2MoO6, and g-C3N4 components. The inclusion of g-C3N4 increased the BET surface area of the composite up to 46 m2/g, compared with BiOBr. In addition, g-C3N4 also enhanced the light absorption capability of the composite into the visible light range, while BiOBr and Bi2MoO6 significantly improved separation of electron-hole pairs, as evidenced by photoluminescence (PL) intensity. Under visible light illumination (LED lamp), the prepared photocatalyst showed high efficiency, achieving 94 % degradation of ciprofloxacin (CIP) antibiotic in 180 min and 92 % degradation of Rhodamine B (RhB) dye in 240 min. Moreover, under natural sunlight irradiation, the photocatalyst achieved degradation efficiencies of approximately 91 % for CIP and 100 % for RhB within 180 minutes. The photodegradation of the pollutants followed first-order kinetics with a Z-scheme type heterojunction. The photogenerated electrons played a crucial role as the main active species involved in detoxification of the organic contaminants. The photocatalyst exhibited excellent structural stability and good cycling ability, maintaining its original photocatalytic performance even after five cycles of use. This work demonstrates a promising strategy for developing sunlight-active ternary heterojunctions for environmental remediation.

Synergy Effect of High K-Low Ca-High Si Biomass Ash Model System on Syngas Production and Reactivity Characteristics during Petroleum Coke Steam Gasification

The synergy effect of high K-low Ca-high Si biomass ash-based model system (BAMS) on the synthesis gas output and reaction characteristics of petroleum coke (PC) steam gasification process was studied using three biomass ash (BA) components, KCl, SiO2, and CaCO3, which were used as the model compounds. In the ternary model system, the steam gasification experiment of PC was conducted using a fixed bed reactor and gas phase chromatography. The synergistic effects of binary and ternary components in the ternary model system on the gasification of PC were obtained. These investigations were based on the data from the gas analysis and examined the gasification reaction process, syngas release behavior, and reaction characteristics. This study examined the effects of binary and ternary components in the ternary model system on the evolution of semi-char structure during PC gasification. This correlation revealed the synergistic effect of the model system on PC gasification. Scanning electron microscope (SEM) and Raman spectroscopy were used to characterize the structure and surface microstructure of the gasification semi-char. The results showed that the yields of different gases in the ternary model system were in H2 > CO > CO2. Compared with single PC gasification, the yields of H2, CO, syngas, and carbon conversion were increased by 29.42 mmol/g, 20.40 mmol/g, 56.68 mmol/g, and 0.35, respectively. All other components in the ternary model system with high K-low Ca-high Si demonstrated catalytic effect, except for SiO2 and the Ca-Si system, which showed inhibitory effects on syngas release and reaction features. Integrating SEM and Raman spectroscopic analyses, it was elucidated that CaCO3 and KCl diminished the degree of graphitization in semi-char through interactions with the carbonaceous matrix. This phenomenon facilitated the gasification process and exhibited a synergistic effect. Secondly, SiO2 will react with CaCO3 and KCl, producing inert silicates and inactivating these compounds, leading to the decline of catalysis.

Novel 2D/2D/2D heterojunction of ZnIn2S4/g-C3N4/MoS2 for enhanced photocatalytic hydrogen evolution reaction

Photocatalysts for hydrogen evolution reaction (HER) have widely been explored but fine-tuning and engineering multiphase photocatalyst components are still challenging. Among catalysts, ZnIn2S4 has shown promise but maximizing the use of ZnIn2S4-photogenerated carriers and enhancing quantum yield still require further investigation. One way to achieve this is by enhancing the photon utilization and reducing the recombination of shallow carriers in ZnIn2S4. Accordingly, novel ZnIn2S4/g-C3N4/MoS2 type-II heterojunction composites with 2D/2D/2D structures (abbreviated ZIS/CN/MS) were synthesized in the present work by simple thermal condensation-solvothermal method. The optimized ZIS/CN/MS exhibited a photocatalytic hydrogen evolution rate of 13.6 mmol g−1 h−1 under visible light (λ ≥ 420 nm) irradiation, a value much higher than those of pure-phases ZIS and CN, as well as the binary composite of ZIS/CN. The apparent quantum efficiency of the optimized ZIS/CN/MS at a wavelength of 420 nm reached 27.0 % coupled with excellent cycling stability. The significantly improved photocatalytic performance and the excellent stability can mainly be attributed to the unique 2D/2D/2D arrangement of the ternary components of ZIS, CN, and MS in ZIS/CN/MS photocatalyst, providing a large number of close interfacial contacts between the components for shortened migration distance of photogenerated charges and more pathways for electron separation and transport in type-II heterostructures. Overall, the proposed methodology and ZIS/CN/MS composites with type-II heterojunction and 2D/2D/2D structures have great potential for use in solar-to-hydrogen energy conversion and can be extended to the preparation of other photocatalysts.

Enhanced Visible-Light-Assisted Photocatalytic Removal of Tetracycline Using Co/La@g-C3N4 Ternary Nanocomposite and Underlying Reaction Mechanisms

Graphitic carbon nitride (g-C3N4) is a promising material for photocatalytic applications. However, it suffers from poor visible-light absorption and a high recombination rate of photogenerated electron–hole pairs. Here, Co/La@g-C3N4 with enhanced photocatalytic activity was prepared by co-doping Co and La into g-C3N4 via a facile one-pot synthesis. Co/La@g-C3N4 displayed better performance, achieving 94% tetracycline (TC) removal within 40 min, as compared with g-C3N4 (BCN, 65%). It also demonstrated promising performance in degrading other pollutants, which was ~2–4-fold greater relative to BCN. The improved photocatalytic activity of Co/La@g-C3N4 was associated with improved photogenerated charge separation, reduced charge transfer resistance, a built-in electric field arising from the p-n-p heterojunction, and the synergistic effect of ternary components for the separation and transfer of the photogenerated charge carriers. Superoxide radicals are suggested to be the most notable reactive species responsible for the photocatalytic reaction. Environmental factors, including the pollutant concentration, catalyst dosage, solution pH, inorganic salts, water matrices, and mixture with dyes, were considered in the photocatalytic reactions. Co/La@g-C3N4 showed good reusability for five cycles of the photocatalytic degradation of TC. The facile one-pot co-doping of Co and La in g-C3N4 formed a p-n-p heterojunction with boosted photocatalytic activity for the highly efficient removal of TC from various water matrices.

Progressive gas adsorption squeezing through the narrow channel of a soft porous crystal of [Co2(4,4′-bipyridine)3(NO3)4]

Reactions of the ternary components of Co2+ ion, 4,4′-bipyridine, and NO3− give several coordination polymers, which are often obtained in mixed phases. Herein, we explore the condition for the selective formation of Co-1D chain and Co-tongue-and-groove coordination polymers and find reversible interconversion pathways between them. The crystal structures of Co-tongue-and-groove in desolvated and two different CO2-adsorbed states show a one-dimensional corrugated channel with small windows through which CO2 is unlikely to pass. Nevertheless, a sufficient amount of CO2 is adsorbed at 195 K. The CO2 molecules are accommodated in the swollen cavity, forcing their way through the seemingly impermeable window of the channel, which we have named squeezing adsorption. The local motion of the ligand of the window frame plays an essential role in the guest permeation, which proves that the tongue-and-groove coordination polymers are essentially locally flexible porous frameworks.

Effects of Pre-Fermentative Treatments with Non-Synthetic Ternary Component Fining Agents Based on Pea Protein on the Volatile Profiles of Aromatic Wines of Tămâioasă Românească

To remove oxidizable polyphenolic compounds from wines, fining treatments with products of various origins are applied before or after fermentation. Seeking alternatives to the treatments with animal proteins or synthetic materials such as polyvinylpolypyrrolidone (PVPP), vegetal and mineral products are tested. One of these alternative agents is pea protein (P), which can be combined with chitosan (K), yeast cell walls (Y), active carbon (C), and/or Ca-bentonite (B). Aside from the proven polyphenol removal effect, these products can also have an impact on aroma. This research evaluates the effect of P and ternary combinations with P on the volatile compounds of aromatic wines from the Tămâioasă românească variety. Several variants of treatments with P and with ternary mixtures involving P were prepared in triplicate with a total dose of 20 g/hL of fining agent applied during the pre-fermentative phase. Volatile profiles were determined using a flash gas chromatograph with two short columns of different polarities. The chromatographic peak areas for the identified ethylic esters, acetates and terpenes were used to compare the fining treatment effects. To test the significant differences between experimental variants, the Analysis of Similarity (ANOSIM) was used. The influences of P used alone and PVPP used alone were both significantly different compared to control (untreated), but based on the dissimilarity index R, PVPP affected the volatile profile about twice as much as P, showing that pea protein is a good alternative for PVPP. The ethyl esters were especially reduced by PVPP, while P especially reduced the terpenes. From all the tested pea protein ternary agents, those containing bentonite (PCB and PYB) showed a significant reducing effect on all classes of compounds and therefore are not recommended. The combinations containing yeast cell walls, PCY and PKY, are the most interesting alternatives to both PVPP and P used independently, PCY being the least aggressive of all treatments on overall aroma, preserving well the aroma compounds of all determined classes, including terpenes.

Synergistic effect of magnesium stearate and fine lactose in improving aerosolization performance of fluticasone propionate in dry powder formulation

Magnesium stearate (MgSt) and lactose fines are often used as ternary components in carrier-based dry powder inhalers (DPIs) to improve fine particle fraction (FPF), but whether they act synergistically to improve aerosolization performance of DPI formulations is currently less studied. In addition, the applicability of utilizing powder rheological parameters to predict the FPF needs to be further verified. Thus, in this study, using fluticasone propionate (FP) as a model drug, effect of lactose fines addition in 0.5% MgSt containing DPI formulations on their powder and aerodynamic properties was explored. Influence of MgSt and fines mixing order on the DPIs performance was also investigated. The results showed that addition of lactose fines (1–10%) in 0.5% MgSt containing formulations could further improve flowability and enhance adhesion of the mixtures, and they could act synergistically to improve FPF. Moreover, the presence of 0.5% MgSt can greatly reduce the amount of lactose fines required to achieve the comparable FPF. The mixing order can affect distribution of MgSt on the carrier surface, with higher FPF noted when MgSt was mixed with carrier first, followed by lactose fines. A good linear relationship between powder rheological parameters such as basic flowability energy (BFE), Permeability and FPF was disclosed. In conclusion, in FP based DPIs, MgSt and lactose fines act synergistically to enhance FPF by tuning powder characteristics. Good flowability (27.39%) and strong adhesion (72.61%) contributed to the enhanced drug deposition in the lung.

Design and evaluation of alkali-activated slag-calcined coal gangue cement and the shrinkage control by calcium carbonate whisker

The rapid solidification and significant shrinkage of alkali-activated slag cement are key issues that restrict its practical engineering application. This paper explores the composition design of alkali-activated cements (AAC) with slow coagulation and shrinkage reduction. This paper adjusts the proportion of slag (SG) and calcined coal gangue powder (CCGP), regulates the content of Na2O·2.4SiO2-NaOH-Na2CO3 ternary activator components, and uses calcium carbonate whiskers (CW) instead of SG to prepare AAC with slow coagulation and shrinkage reduction. When the activator is composed of (66 %) Na2O·2.4 SiO2-(2 %) NaOH-(32 %) Na2CO3 mixed composition, the CO32- and Ca2+ in the system react preferentially to produce CaCO3. The decrease of Ca2+ concentration delays the formation of C-(A)-S-H, resulting in the initial and final setting time of AAC reaching 334 min and 346 min, respectively. When the CW substitution rate is 3 %, the 28d compressive strength of AAC reaches 102.2 MPa. The 49d drying shrinkage of the AAC is 7020μm/m and the 49d autogenous shrinkage is 2387μm/m. This is attributed to the combined effect of enhancement mechanisms such as whisker bridging, crack deflection, whisker pullout, whisker–matrix coalition pullout and whisker breakage. This study establishes the relationship between the composition and performance of high performance AAC, which is significance for the resource utilization of coal gangue and the practical engineering application of AAC.

Simulation and experimental study of gas-phase diffusion coefficient of selenium dioxide

Improving the removal effect of selenium in wet flue gas desulfurization system is a key way to reduce the emission of selenium pollutants from coal-fired power plants. In order to clarify the removal mechanism of selenium pollutants in the desulfurization tower, it is necessary to obtain accurate selenium gas-phase diffusion coefficient. In this paper, molecular dynamics simulations were used to carry out theoretical calculations of gas-phase diffusion coefficients of SeO2 (the main form of selenium in coal combustion flue gas). The gas-phase diffusion coefficients of SeO2 in the range of 393 K–433 K were measured by a self-developed heavy metal gas diffusion coefficient testing device to verify the accuracy of the molecular dynamics calculations. Furthermore, the calculated gas-phase diffusion coefficients of SeO2 under typical binary and ternary components were obtained by correcting on the basis of Fuller's formula. Finally, a single-droplet absorption model for SeO2 was constructed and experiments were carried out to compare the effect of the gas-phase diffusion coefficient on the accuracy of the model calculations. The error of the model calculations was reduced from 8.09 % to 1.96 % after the correction. In this study, the gas-phase diffusion coefficient of SeO2 in the low-temperature range of coal-fired flue gas was obtained. This study can provide basic data for the development of selenium migration mechanism and control technology.

Raspberry ketone loaded self nanoemulsifying system of cardamom oil: Assessment of phase behavior, dissolution rate and anti-hyperlipidemic activity

Raspberry ketone (RK), a polyphenolic antioxidant, possesses free radical scavenging against oxidative species and has potential of anti-inflammatory, anti-proliferative and anti-aging activities. Major pharmaceutical restriction associated with RK is its poor dissolution characteristic owing to its hydrophobic nature. Present investigation is an attempt to improve dissolution behavior of RK using cardamom oil (CO) based self nanoemulsifying system (SNE) design and preclinical assessed for anti-hyperlipidemic activity. Demarcation of phase boundaries to exactly locate nanoemulsion areas were explored using ternary plots drawn between CO as oil phase, Tween 80/PEG 600 as Smix at 1:1; 1:2; 2:1 and 3:1 ratios. Previously ternary components were selected on the basis of solubility of RK and aqueous dispersibility of CO. Nanoemulsion areas developed under ternary phase region were quantified using trapezoidal method and found in the order 1:1 > 1:2 > 3:1 > 2:1 of Smix. Aqueous dilutibility of SNEs followed the pattern of dilutions lines drawn across the ternary phase and its interference. Optimized SNE produced 97.1 % transmittance with average droplet size 101 nm, zeta potential −2.27 mV and 0.186 mS/cm conductivity. In-vitro RK release was examined in HCl buffer at pH 1.2 and phosphate buffer at pH 6.8 showed a significant difference in the RK dissolved (p < 0.01) compared to RK suspension (control F6). Optimized formulation (F3) at two doses level (RK loading of 80 and 160 mg/kg) vs. RK suspension (160 mg/kg) was pre-clinically administered for four weeks to assess anti-hyperlipidemic activity. Lipid profile markers (levels of VLDL, HDL, LDL, total triglyceride and total cholesterol) were significantly reduced from nanoemulsion formulation as compared to its suspension. SNE formulations were stable with no appreciable loss in quality and performance for six month storage at 30 ± 2 °C; 65 ± 5 % RH conditions. CO based SNE design significantly extended the ternary area for nanoemulsion development as well as RK solubility; which in turn improved dissolution rate of RK and showed anti-hyperlipidemic activity.

Probing the microstructural properties of metal-reinforced polymer composites

Abstract Microstructural analysis is an important technique to study the extent of interaction between metal fillers and polymers. The aim of this study is to review the investigations on the microstructural properties of metal-reinforced polymer composites. Scanning Electron Microscope (SEM) operating at a magnification range of 2,500× is typically used for examining the microstructure of the composites. Microstructural analysis reveals two key qualitative informations, dispersion and interfacial adhesion. It was observed from the review that flaky metal fillers will maximise dispersion and interfacial adhesion hence leading to improved mechanical, tribological, electrical, and thermal properties of the composites. Utilizing ternary metallic components helps to eliminate aggregation because the cohesion of metal particles is limited. It is important that future microstructural studies evaluate nano-sized fillers as compared to micro-sized ones. Also, it is important to quantitatively correlate the arrangement of the fillers to macro-scale properties and finite element analysis is an important tool that can help achieving this.

Interacted Ternary Component Ensuring High-Security Eutectic Electrolyte for High Performance Sodium-Metal Batteries.

Due to the intrinsic flame-retardant, eutectic electrolytes are considered a promising candidate for sodium-metal batteries (SMBs). However, the high viscosity and ruinous side reaction with Na metal anode greatly hinder their further development. Herein, based on the Lewis acid-base theory, a new eutectic electrolyte (EE) composed of sodium bis(trifluoromethanesulfonyl)imide (NaTFSI), succinonitrile (SN), and fluoroethylene carbonate (FEC) is reported. As a strong Lewis base, the ─C≡N group of SN can effectively weaken the interaction between Na+ and TFSI-, achieving the dynamic equilibrium and reducing the viscosity of EE. Moreover, the FEC additive shows a low energy level to construct thicker and denser solid electrolyte interphase (SEI) on the Na metal surface, which can effectively eliminate the side reaction between EE and Na metal anode. Therefore, EE-1:6+5% FEC shows high ionic conductivity (2.62mScm-1) and ultra-high transference number of Na+ (0.96). The Na||Na symmetric cell achieves stable Na plating/stripping for 1100h and Na||Na3V2(PO4)3/C cell shows superior long-term cycling stability over 2000 cycles (99.1% retention) at 5C. More importantly, the Na||NVP/C pouch cell demonstrates good cycling performance of 102.1mAhg-1 after 135 cycles at 0.5C with an average coulombic efficiency of 99.63%.

Green analytical chemistry-based spectrophotometric techniques for ternary component analysis of pain relievers

BackgroundThe management of pain presents a significant challenge in healthcare, particularly in cases where conventional therapies prove inadequate. In response to this need, this study aims to devise two innovative UV spectrophotometric techniques rooted in the principles of green analytical chemistry for the analysis of Aceclofenac (ACE), Paracetamol (PAR), and Tramadol (TRM) in both bulk and tablet forms.ResultsUtilizing advanced mathematical methodologies such as the double divisor ratio spectra method and area under the curve, the concentrations of these drugs were accurately determined. Validation of the developed methods adhered to the guidelines outlined by the International Council for Harmonisation in the Q2 (R1), revealing linear calibration curves for ACE (8–12 µg/mL), PAR (22.75–35.75 µg/mL), and TRM (2.62–4.12 µg/mL). Furthermore, statistical analyses employing Student’s t test and F test were conducted to ensure the robustness of the proposed method. The evaluation of environmental impact through green metric tools confirmed the eco-friendliness of the proposed methodologies.ConclusionThe assessment performed utilizing green metric tools has substantiated the environmental sustainability of the proposed approach. Thus, this methodology offers accurate and reliable outcomes for the determination of three drugs, as indicated by the complete overlap observed in the zero-order spectra.

An experimental estimation method of diffusion coefficients in ternary and multicomponent systems from a single diffusion profile

Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple method largely solved the problems. The need to produce two intersecting diffusion paths in a multi-component space with very well-controlled compositions of the diffusion couple end members may be tricky in certain situations, depending on the complications of diffusion paths. In this study, we have shown the estimation of all types of diffusion coefficients from a single diffusion profile without neglecting Onsager's cross terms in concentrated ternary Ni-Co-Fe, Fe-rich quaternary Fe-Ni-Co-Cr and concentrated Ni-Co-Fe-Cr-Al quinary alloys. This is applicable in ternary and multicomponent component systems (n≥3) at a stable Kirkendall marker plane position. One can even estimate the impurity diffusion coefficients utilizing the composition profiles at the ends of the diffusion couples following the Hall method, which has been rarely practised in multicomponent systems until now. We have further demonstrated the importance of estimating the tracer and intrinsic diffusion coefficients in a concentrated or multi-principal element alloy in which interdiffusion coefficients can be vague and misleading for understanding the elements' diffusional interactions and relative mobilities. We have also shown the importance of considering the vacancy wind effect in concentrated alloys. The method proposed in this study will help to generate a mobility database with relative ease in various multicomponent systems important for various applications, which was considered impossible until recently.

Steering charge flow in hierarchical ZnIn2S4/TiO2/Ti3C2 heterojunction for noble-metal-free photocatalytic hydrogen production

The construction of effective photogenerated charge transfer channels through interface engineering is the key to achieving the highly efficient of photocatalysts. Herein, sandwich-like ZnIn2S4/TiO2/Ti3C2 nanosheets integrated type-II heterostructure with Schottky junction are reasonably fabricated by low temperature in-situ growth method. Benefitting from the intensive visible light absorption of ZnIn2S4, the fast electron transport of TiO2, the rich active sites in Ti3C2, as well as the intimate interface coupling and the matched band alignment among ternary components, enhanced hydrogen production can be achieved with ZnIn2S4/TiO2/Ti3C2 hierarchical photocatalyst under visible light irradiation in the absence of noble metal co-catalysts. The concept of coupling type-II heterostructure with the Schottky barrier can steer the charge flow and boost the charge carrier separation and transfer across the interfacial domain, which may spark new ensemble design for efficient solar energy harvesting and conversion.

Molecular dynamics study of the thermodynamic properties of triglyceride/methanol mixtures in the presence of cosolvent

Biodiesel is a renewable source of energy that has the potential to replace fossil fuel-based resources. It is produced via the transesterification reaction in which a triglyceride reacts with methanol in the presence of a catalyst. Cosolvents are usually added to the reactants in transesterification to improve the mutual solubility of methanol and triglycerides and to create a single phase. The commonly used cosolvents in transesterification include tetrahydrofuran (THF) and diethyl ether (DEE). Understanding the thermodynamic properties of this system is important in the selection of cosolvent. In this study, molecular dynamics simulations were used to study the mixing behavior between the components of ternary mixtures of triolein/methanol/THF and triolein/methanol/DEE via the application of Flory-Huggins theory of solutions. A simple approach to calculation of the Flory-Huggins interaction parameters is used in which the mixing energy is derived from averaged non-bonded pair interaction energies. Apart from pure triolein, these ternary systems resemble the experimentally studied ternary systems employing various plant-based oils. The binary interaction parameters, Gibbs Free energy and chemical potentials of the components were calculated to study the mixing behavior. Our results show that along the experimental phase boundary the binary interaction parameters remain relatively unchanged with a deviation observed at the highest volume fractions of triolein where the highest binary interactions were observed indicating the possibility of phase separation. The Gibbs energy of mixing for the systems changed from positive to negative as one moves from two phase to single phase part of the ternary system as expected and in agreement with experimental data. The chemical potentials of the ternary mixture components were calculated from the partial derivatives of the Gibbs free energy of mixing. The activities calculated from Flory-Huggins chemical potentials were compared to those calculated using the UNIFAC model. There is good agreement between the two, with both able to predict a single and biphasic mixture. However, disagreements are noted at low and high concentrations of triolein.

Techno-economic and environmental analyses of the pyrolysis of food waste to produce bio-products

Food waste has become a source of concern as it is generated abundantly worldwide and needs to be valorised into new products. In this study, cucumber, tomato, and carrot wastes were investigated as pyrolysis feedstocks as a single component (cucumber), a binary component mixture (cucumber and tomato), and a ternary component blend (cucumber, tomato, and carrot). Fourteen scenarios were simulated and evaluated based on varying the feedstock blend (single, binary, and tertiary), temperature (300 and 500 °C), and feedstock moisture content (5, 20, and 40%). Using an established empirical model, the effect of these parameters on product yields, techno-economic implications, energy requirements, and life cycle analysis (LCA) outcomes were investigated. The best performers of each scenario were determined, and their strengths and weaknesses were identified and compared with other scenarios. In terms of product yields, all three systems (single, binary, and tertiary) followed a similar pattern: bio-oil yields increased as temperature and feedstock moisture content increased, while biochar yields decreased as temperature and feedstock moisture content increased. The production of syngas, on the other hand, was only observed at elevated temperatures. The total energy requirement exhibited an increase with increasing temperature and feedstock moisture content. The economic evaluation revealed that the return on investment (ROI) value for the single component at 5% moisture content at 300 °C is 29%, with a payback period (PB) of only 3.4 years, which is potentially very appealing. The water footprint increased with increasing pyrolysis temperature but decreased with increasing moisture content in all scenarios. The land footprint is observed to remain constant despite changes in process conditions. The study's findings contribute to the pyrolysis process's scalability, technological advancement, and commercialisation.

Synergistic effect mechanism of biomass ash-derived K-Ca-Si catalytic system on syngas production and reactivity characteristics of high-sulfur petroleum coke gasification

In this study, three typical biomass ash (BA) components, KCl, CaCO3 and SiO2, are selected as model compounds to construct BA-based key ternary component system for petroleum coke (PC) gasification. Gas product analysis was conducted using gas chromatography to study the influence of different catalysts on the gas product distribution, gas yield and carbon conversion of PC gasification, and clarify the synergistic effects of binary and ternary components in K-Ca-Si catalytic system. In addition, electron scanning microscopy (SEM) and Raman techniques are used to characterize the physicochemical structure of gasification semi-char to reveal the synergistic mechanism of K-Ca-Si system. The results show that the yield of different gases is ordered as H2 > CO > CO2 and the increment of H2 yield, CO yield, syngas yield and carbon conversion in K-Ca-Si catalytic system is 43.41 mmol/g, 26.67 mmol/g, 80.37 mmol/g and 0.49, compared with single PC gasification, respectively. By comparing the theoretical and actual value of gas yield and carbon conversion, it is found that there are synergistic catalytic effects for K-Ca-Si ternary catalyst, but Si will inhibit the activity of K and Ca. Coupled with SEM and Raman analysis, synergistic mechanism of ternary catalytic system can be revealed. KCl and CaCO3 reduce the graphitization degree of semi-char by reacting with carbon matrix, and CaCO3 can stimulate the pore structure development of semi-char, which accelerate reaction between KCl and carbon matrix to form intermediate active sites, thus favoring gasification reaction and exhibiting a synergistic effect. SiO2, on the other hand, will combine with KCl and CaCO3 to form inert silicates, resulting in the deactivation of KCl and CaCO3. It could be concluded that for high K-high Ca-low Si ternary catalytic system, KCl and CaCO3 would still show a synergistic effect due to higher CaCO3 content than SiO2.