Conventional Distillation Research Articles

Design of intensified chemical processes for the production of ethyl tert-butyl ether

Process intensification contributes to the design of processes with better sustainability performance by allowing several tasks to be performed within the same equipment unit, for instance, reaction and separation. This work aims at the design of intensified processes using a phenomena-based methodology. A gradual intensification approach is used, and each structure is evaluated from economic and environmental considerations. A production process of ethyl tert-butyl ether (ETBE) was selected as a base flowsheet to be intensified. The process consists of one reactor and three conventional distillation columns. Three intensified process alternatives are developed, which employ technologies such as reactive distillation column (RDC), dividing wall column (DWC), and reactive dividing wall column (RDWC). The fully intensified structure, based on a RDWC, showed the best economic indicator with a total annual cost reduction of 26.7% with respect to the base case process; the partially intensified structures showed similar improvements of 18%. The energy savings offered by the intensified flowsheets provide direct benefits from environmental considerations.

Exploration of different water content on the performance of reactive-extractive distillation for separating the ternary azeotropic mixture

Reactive-extractive distillation (RED) has gained significant attention as an innovative approach for separating azeotropic mixtures. Although many studies have reported its positive benefits, no studies have explored the impact of varying water content on RED performance, a domain that has seen exhaustive exploration in conventional extractive distillation. In this study, we investigate how water content affects RED performance using the separation of ethyl acetate (EA), 1,4-dioxane (DIO), and water as a case study. We design diverse configurations tailored for feed compositions ranging from 0.35 to 0.8 water mole fractions using a double column reactive-extractive distillation (DCRED). These configurations are globally optimized and the performance is compared against the triple-column conventional extractive distillation (TCCED) based on economic, environmental, and thermodynamic efficiency considerations. The TAC and CO2 emission of TCCED schemes exhibit the linear decreases, reaching its lowest point at 50 mol.% water content. Beyond this threshold, both indicators increase significantly, even surpassing the reference case (20 mol.% water) at 80 mol.% water content. The thermodynamic efficiency of TCCED behaves inversely due to the intrinsic exergy destructions. Interestingly, the DCRED schemes show almost linear decreases in the trends of both economic and environmental indicators, and the notable deviations are then observed at 65 mol.% water content, accompanied with a slight decrease up to 80 mol.%. The thermodynamic efficiency of DCRED scheme gives an inverse trend, identical to those observed in TCRED. Overall, TCCED performs best at 50 mol.%, in which DCRED excels at 80 mol.% water content. This comprehensive study bridges a significant knowledge gap, offering insights into optimizing RED processes for varying water content, an unexplored topic despite widespread application of RED.

Design and multi-objective optimization of novel side-stream reactive-extractive distillation process with intermediate reboiler for recovering ethanol and 1,4-dioxane from wastewater

Conventional distillation methods cannot separate ternary mixtures containing multiple azeotropes. This article designs two reaction distillation processes to recovery ethanol and 1,4-dioxane from wastewater, and a novel side-stream reactive-extractive distillation process with intermediate reboiler (SREDIR) process for the first time is proposed to separate this mixture. Taking economy and entropy generation as objective functions, multi-objective genetic algorithm is used to optimize the processes. It is concluded that all the proposed reaction distillation processes are energy-saving than the existing extractive distillation process for recoverying ethanol and 1,4-dioxane from wastewater. This existing process is an indirect extractive distillation process with DMSO as entrainer with heat integration (IED-DMSO-HI) process. Compared with IED-DMSO-HI process, the SREDIR process is economic since its total annual cost is reduced by 64.30%. However, the total entropy generation of SREDIR process is increased by 16.06%. Therefore, if there are high thermodynamic requirements for the separation process, reactive distillation requires careful consideration.

Quasi-Discrete Pore Engineering via Ligand Racemization in Metal-Organic Frameworks for Thermodynamic-Kinetic Synergistic Separation of Propylene and Propane.

The adsorptive separation of propylene and propane offers an energy-efficient alternative to the conventional cryogenic distillation technology. However, developing porous adsorbents with both high equilibrium and kinetic selectivity remains extremely challenging due to the similar size and physical properties of these gases. Herein, this work reports a ligand racemization strategy to construct quasi-discrete pores in MOFs for a synergistically enhanced thermodynamic and kinetic separation performance. The use of enantiopure l-malic acid versus racemic dl-malic acid as ligands afforded isoreticular Ni-based MOFs with contrasting one-dimensional channels (l-mal-MOF) and quasi-discrete cavities connected by small windows (dl-mal-MOF). The periodic pore constrictions in dl-mal-MOF significantly increased the differentiation in diffusion rates and binding energies between propylene and propane. dl-mal-MOF exhibited an exceptional propylene uptake of 1.82 mmol/g at 0.05 bar and 298 K along with an ultrahigh equilibrium-kinetic combined selectivity of 62.6. DFT calculations and MD simulations provided insights into the synergistic mechanism of preferential propylene adsorption and diffusion. Breakthrough column experiments demonstrated the excellent separation and high-purity recovery of propylene over propane on dl-mal-MOF. The robust stability and facile regeneration highlight its potential for propylene purification applications.

Design and 4E analysis of heat pump-assisted extractive distillation processes with preconcentration for recovering ethyl-acetate and ethanol from wastewater

The separation of ternary azeotropes with a high content of one component using extractive distillation is energy intensive, and the introduction of preconcentration can significantly improve process economy. In this paper, the conventional three-column extractive distillation (TCED), four-column extractive distillation (FCED) with preconcentration, and three-column extractive distillation with integrated distillation column (TCED-IDC) are established and economically optimized to minimize the total annual cost (TAC) for recovering ethyl-acetate (EAc) and ethanol (EtOH) from wastewater containing a large amount of water. The preconcentration and solvent recovery functions can be integrated in IDC. Following that, the vapor recompression heat pump (VRHP) is introduced to further reduce energy consumption for the TCED-IDC process. The two VRHP-TCED-IDC processes are correspondingly designed. Simultaneously, the processes proposed are evaluated in terms of economy, energy consumption, environment and exergy destruction (4E analysis). The environmental analysis is performed via calculating Global Warming Potential (GWP) index using Life Cycle Assessment method. The two VRHP-TCED-IDC processes demonstrate superior performances with regard to 4E analysis. The most efficient VRHP-TCED-IDC process reduce over 32.0 %/16.0 %/6.8 % of TAC, 53.4 %/42.4 %/33.7 % of energy consumption, 62.0 %/53.0 %/45.9 % of GWP, and 49.7 %/35.7 %/29.3 % of exergy destruction compared to the TCED/FCED/TCED-IDC processes, respectively.

Developing a high-rate ABE fermentation system for rice straw: CSTR with immobilization on granular-activated carbon with ex situ pervaporation

This study assessed the performance of two continuous stirred tank reactors (CSTRs) to immobilize Clostridium acetobutylicum DSM 792 and Clostridium beijerinckii DSM 6422 on granular activated carbon. Dilution rates (D) from 0.05 to 0.60 h−1 were tested using a sugar mixture to mimic rice straw hydrolysate. Immobilization was shown to be a highly effective technique for processing high flows without cell washout. Both CSTRs demonstrated significantly higher butanol productivity than their free-cell counterparts, achieving the remarkable value of 2.29 g L−1 h−1 with C. beijerinckii at D = 0.60 h−1. Rice straw hydrolysate was fed to the high-rate CSTR, reaching a butanol productivity of 2.07 g L−1 h−1 at D = 0.30 h−1. A novel downstream configuration of ex situ gas stripping followed by two pervaporation cycles operated under rough vacuum was explored in discontinuous mode, that reduced the energy demand by 63 % of conventional distillation methods. This configuration holds great promise for the advance of the lignocellulosic biorefinery process.

Experimental determination of liquid-liquid equilibrium and interaction insights for ternary mixtures 2,2,2-trifluoroethanol + water + pyridinium-based ionic liquids

Background2,2,2-Trifluoroethanol (TFE) as an important fluorinated alcohol has been widely applied in industry. An aqueous solution containing TFE can be obtained during its production and applications. Because TFE and water can form an azeotrope, it is difficult to recover TFE by conventional distillation. MethodsTo separate TFE and water by liquid-liquid extraction, three pyridyl ionic liquids (ILs), n-ethylpyridinium bis(trifluoromethyl sulfonyl)imide ([Epy][NTf2]), n-butylpyridinium bis(trifluoromethyl sulfonyl)imide ([Bpy][NTf2]) and n-hexylpyridinium bis(trifluoromethyl sulfonyl)imide ([Hpy][NTf2]) were adopted as the extraction reagents. The liquid-liquid equilibrium data for (ILs + TFE + water) were measured at 101.3 kPa and 298.15 K. The separation ability of the three extractants was assessed by distribution coefficient and selectivity. The experimental data were regressed using the NRTL model. Significant findingsThe results showed that IL [Epy][NTf2] had a better ability to recover TFE from its aqueous solution compared to the other two ILs. The correlated results by the NRTL model agreed with the experimental data. Besides, the calculated values of bond length, interaction energy, electrostatic potential and reduced density gradient between the molecules of the ILs and TFE revealed the relation between the IL structures and their extraction performance, which can provide a route for designing a rational IL for separating the mixture of water and TFE.

Use of absorber plate built of ZnO/PVC/Bioactivation modified epoxy nanocomposites to improvement of double-effect Solar Distiller productivity analyzing the Energy, Exergo-environment and Enviro-economical

In this study, solar thermal desalination methods were developed to enhance the day to day efficiency of solar distillers by improving their portability and water purification properties. The performance of solar stills is highly contingent on environmental factors, making it essential to address these variables. To achieve this, a double-slope single basin solar distiller (DSBD) was upgraded by incorporating a partially coated absorber plate with ZnO/PVC/Bioactive nanocomposite (ZPBN), which was subsequently examined for its impact on drinking water production from multiple perspectives, including energy, exergy, environmental, and economic considerations. The ZPBN material was synthesized using the solvent casting technique, and its properties were comprehensively characterized through various analytical methods. X-ray diffraction (XRD) analysis revealed a regular crystalline lattice structure amidst an amorphous background, and scanning electron microscopy (SEM) images confirmed its surface performance. The presence of ZnO nanoparticles within the PVC and bioactive matrix imparted enhanced thermal characteristics to the DSBD, including higher temperatures, specific heats, and thermal stability compared to the ZPBN. The study demonstrated that the introduction of ZPBN significantly increased drinking water yield by up to 126% due to its enhanced absorption of solar energy. Furthermore, the energy efficiency of the DSBD improved by 0.44%, while its exergy efficiency decreased by 0.25% when compared to a conventional double slope single basin solar distiller (CDSBD) under the tropical climate conditions of Vijayawada, India. In terms of energy matrices, the ZPBN-coated basin area exhibited minimum and maximum energy payback times of 6.55 years and 0.15 years, respectively. Over its lifetime, the DSBD was found to reduce carbon dioxide emissions by 2.97 tonnes and offered the lowest cost per litre, amounting to $0.0360. The incorporation of ZPBN on the absorber plate within the DSBD resulted in excellent environmental and energy economies, with values of 4.640 kWh/$ and $83.210, respectively.

Enhancement the production of trays solar still via nano phase change material and preheating feed-water

The researchers devise novel approaches to find freshwater meeting to growing industry and population. Solar stills can create drinkable water, although their output isn't exceptionally high. The goal of this work was to improve the rate of evaporation of a trays solar still (TSS) by implementing four modifications. An experimental investigation has been conducted using both a conventional solar still (CSS) and a modified TSS. The modified TSS has been tested by employing two copper spiral water heating coils, internal reflectors, vapor exhaust fan, and phase change material mixed with Nano (PCM-Ag Nano). In five sets of testing, the performance of trays SS and CSS was compared under the same environmental conditions. Results achieved indicated that, the total yield of the TSS with copper coils, internal reflectors and PCM-Ag was enhanced by 146 % over that of the CSS. Additionally, the total freshwater production of the TSS was enhance by 164 % when using copper coils, internal reflectors and vapor exhaust fan in comparison to the CSS. Under these conditions, the distillation values of conventional distiller and modified TSS were 3200 and 8450 mL/m2.day. Addition, the reported costs for treating water for CSS and modified TSS with modifications were found to be 0.026 and 0.018 $ per liter. The environmental parameter of modified TSS was 34.2 tons of CO2 per year.

Experimental and theoretical investigation of thermal efficiency and productivity of single slope basin type solar distillation system using honey-comb

The aim of current research was to improve water quality by constructing a single slope basin type solar water distillation system with honeycomb, as well as to increase distilled water pro-ductivity. In this investigation, honeycomb structure of 2.25 cm and a diameter of 6 mm in a square section (100 cm ×100 cm) have been proposed to enhance the efficiency of the solar still. An experimental analysis was done to investigate the performance of the honeycomb structure. Thermal efficiency of the standard solar distillation system was obtained approxi-mately 18.48%, while the thermal efficiency and productivity of the solar distillation system with honeycomb was obtained 25.45% and 749.58 ml/m2 respectively. It was concluded that, the solar distillation system with honeycomb structure was more efficient that a simple con-ventional solar distillation system. The addition of honeycomb structure in simple solar de-salination system increased the productivity and efficiency by 35.36% and 37.71% respectively.

A comparative experimental study on hemispheric distillation system integrated with metamorphic fabric materials for efficient and low-cost solar desalination

This work presents a comparative experimental investigation of the potential of low-cost metamorphic fabric materials for augmenting the distilled yield of hemispheric solar distillation systems. The impacts of two various metamorphic layers; namely, a 20 mm thick cement layer and a 20 mm thick slate layer on the distiller thermo-economic performance are studied and compared with a conventional hemispheric solar distiller (CHSD). Three hemispheric solar stills are manufactured and tested under the same climate characteristics. Moreover, a thermo-economic analysis of the three involved hemispherical solar stills is carried out; including cumulative distilled product, daily thermal efficiency, and cost per unit kg of the distilled product. According to the findings, the incorporation of a 20 mm thick slate layer with a saltwater depth of 10 mm into the hemispheric absorber basin with the optimal modification yields the maximal distilled product and minimal production cost of the hemispheric distillers. The daily distilled product augmented and reached 8.35 and 7.60 kg/day⋅m2 for the hemispheric distiller respectively with a layer of slate and cement, in comparison with that of the CHSD (5.65 kg/day⋅m2). The increase in the distilled product with the use of slate and cement metamorphic layers reached 47.80 % and 34.51 %, over the CHSD, respectively. Furthermore, the thermoeconomic findings revealed that the amelioration in the daily energetic efficiency for using the slate and cement metamorphic layers is evaluated as 46.90 % and 34.04 %, respectively, compared to CHSD. Additionally, the reduction in the freshwater cost is estimated as 31.73 %, and 25.24 % over the CHSD, respectively.

Separation of Ternary System 1,2-Ethanediol + 1,3-Propanediol + 1,4-Butanediol by Liquid-Only Transfer Dividing Wall Column

This study focuses on separating a mixture consisting of 1,2-ethanediol (1,2-ED), 1,3-propanediol (1,3-PD), and 1,4-butanediol (1,4-BD). Vapor–liquid equilibrium (VLE) data for 1,2-ED + 1,4-BD and 1,3-PD + 1,4-BD are determined at 101.3 kPa using a modified Rose equilibrium still. The consistency of the VLE data is checked with both Redlich–Kister and Fredenslund tests. The VLE data are fitted by the Wilson, NRTL, and UNIQUAC activity coefficient models. All three models can effectively correlate the VLE data. Then, the separation of the mixture is designed with the NRTL model and its correlated binary interaction parameters. A liquid-only transfer dividing wall column (LDWC) is investigated on the basis of a direct conventional distillation sequence (DCDS). For a fair comparison, both DCDS and LDWC are optimized to minimize total annual cost using sequential iterative optimization procedures. After optimization, LDWC exhibits a 16.87% reduction in total annual cost, while cooling and heating utility consumptions are reduced by 28.40% and 19.24% compared to DCDS.

Novel hybrid reactive-extractive distillation for separation of tetrahydrofuran, ethanol, and water azeotropic system with rigorous side reactions consideration

This study builds upon our previous research work (Ind. Eng. Chem. Res. 2023, 62, 27, 10,601–10,610), which investigated the impact of considering the side reactions in the hybrid reactive-extractive distillation (RED). Our prior investigation revealed a significant challenge, as the inclusion of side reactions led to staggering spikes in energy consumption and total annual cost (TAC), seemingly rendering the performance of RED impractical. In this study, we present another possible scenario for considering side reactions in RED and highlight that RED with side reactions can still be a superior alternative to conventional distillation methods, even when side reactions are considered. This work was exemplified by using the recovering tetrahydrofuran (THF) and ethanol (EtOH) from waste effluent. We explore two different cases: Case 1 involves a side-reaction-free RED configuration reproduced as the base case, while the introduction of side reactions resulted in an increase in TAC by about 79.2% and a rise in total energy consumption by about 69%. Implementing a vacuum system (Case 2) substantially reduced the TAC by about 39% and energy consumption by about 20.5%. Although Case 2 outperformed Case 1 economically, it fell short of the base case due to additional capital costs. In contrast, Case 2 exhibited a lower TAC by 58% relative to the conventional pressure swing distillation.

RCKD: Response-Based Cross-Task Knowledge Distillation for Pathological Image Analysis.

We propose a novel transfer learning framework for pathological image analysis, the Response-based Cross-task Knowledge Distillation (RCKD), which improves the performance of the model by pretraining it on a large unlabeled dataset guided by a high-performance teacher model. RCKD first pretrains a student model to predict the nuclei segmentation results of the teacher model for unlabeled pathological images, and then fine-tunes the pretrained model for the downstream tasks, such as organ cancer sub-type classification and cancer region segmentation, using relatively small target datasets. Unlike conventional knowledge distillation, RCKD does not require that the target tasks of the teacher and student models be the same. Moreover, unlike conventional transfer learning, RCKD can transfer knowledge between models with different architectures. In addition, we propose a lightweight architecture, the Convolutional neural network with Spatial Attention by Transformers (CSAT), for processing high-resolution pathological images with limited memory and computation. CSAT exhibited a top-1 accuracy of 78.6% on ImageNet with only 3M parameters and 1.08 G multiply-accumulate (MAC) operations. When pretrained by RCKD, CSAT exhibited average classification and segmentation accuracies of 94.2% and 0.673 mIoU on six pathological image datasets, which is 4% and 0.043 mIoU higher than EfficientNet-B0, and 7.4% and 0.006 mIoU higher than ConvNextV2-Atto pretrained on ImageNet, respectively.

Extraction and in vitro active evaluation of essential oil of Acorus tatarinowii Schott rhizome rich in β-asarone using enzymatic pretreatment and solvent-free microwave-assisted method

The essential oil from fresh rhizomes of Acorus tatarinowii Schott was obtained using the EP-SFM method (an enzymatic pretreatment and solvent-free microwave-assisted method) and characterized. The optimal conditions for essential oil extraction have been obtained experimentally through experiments on single-factor and response surface-based optimization. The highest essential oil content (1.48%, w/w) was obtained under the optimal conditions by SEM, TGA, FTIR, GC-MS and acetylcholinesterase inhibition activity analysis in vitro assay. The EP-SFM method was found to be effective in improving the extraction rate of essential oils and reducing extraction time, as indicated by the results. More importantly, this method greatly increased the active component content of β-asarone (65.87%), and the content of β-asarone was increased by 18.06% compared with the conventional steam distillation method (SD). The acetylcholinesterase inhibiting activity of EP-SFM essential oil was evaluated as well, which had the best acetylcholinesterase inhibitory activity and was closest to the positive control group.

Economic comparison of reactive distillation (RD) to a benchmark conventional flowsheet: Regions of RD applicability and trends in column design

A novel methodology for the techno-economic assessment of Reactive Distillation (RD) is presented. The developed methodology benchmarks reactive distillation (RD) to a conventional reactor + distillation train flowsheet (R+D) on a cost-optimized basis, with the optimization being performed on the process unit level (reactor sizing, number of stages, feed point(s)) and the internals level (reactive tray design). This methodology is applied to the ideal quaternary system A+B↔C+D with the conventional boiling point order of TC < TA < TB < TD (αAD = 4, αBD = 2, αCD = 8). From this pool of data, a regime map of RD vs. R+D is established in which the attractive regions of either flowsheet option are identified in terms of the chemical reaction rate and chemical equilibrium. It is found that RD can arise as the cost optimal option for a large range of residence time requirements by virtue of overcoming the external recycle requirements of R+D. This is achieved through optimized reactive tray design. Contrary to conventional distillation design practices, it was found that the preferred use of bubble-cap trays over sieve trays to allow elevated weir heights and designing the column diameter below 80% of flooding become relevant design choices when accommodating high liquid holdup.

Thermo-enviro-economic analysis of conventional steam distillation system for peppermint oil extraction

Present study explored thermo-enviro-economic analysis of commercial scale conventional steam distillation system for peppermint oil extraction. Effect of peppermint batch sizes on energy measures, net CO2 mitigation and net carbon credit earned are also investigated. Life cycle energy production factor (EPFs) and life cycle conversion efficiency (LCCE) are estimated to be 29.2, 33.1 and 38.9, and 12.6 %, 14.8 % and 17.9 % for 1500, 1700 and 1900 kg batch sizes, respectively, for 18 years of life span. Maximum energy and fuel consumption were 4,966 MJ and 193 kg for 1500 kg, respectively. Plant is anticipated to produce 24 kiloliters of peppermint oil per year with an estimated annual selling price of US$153,960 and profit after tax (PAT) of US$15,592 at a tax rate of 18 %. Return on investment (ROI), internal rate of return (IRR) and payback period (PBP) were 73.9 %, 85.7 % and 1.26 years, respectively. Distillation system has a total embodied energy of 166,237 kWh. Lifetime CO2 mitigation and net carbon credit earned are estimated to be 426.6, 438.5 and 568.8 tonnes and ₹1,95,239 (US$2,383.9), ₹2,63,049 (US$3,211.9) and ₹3,61,518 (US$4,414.3) for 1500, 1700, and 1900 kg batch size, respectively, if traded at the rate of 14.85 $/tonne. Profitability analysis pilot plant is highly rewarding and must be captivating for investors.

Enhancing Techno Economic Efficiency of FTC Distillation Using Cloud-Based Stochastic Algorithm

A liquefied petroleum gas plant facility (LPGPF) is a series of binary distillation columns used to separate natural gas into four alkanes: ethane, propane, butane, and pentane. The conventional distillation column design consists of three binary distillation columns and six heat exchangers to perform the process. Each heat exchanger consumes immense energy to heat up the reboiler and condense the distillate. There are several process technologies that can minimize distillation column energy consumption. In this research, a fully thermally coupled distillation column (FTCDC) was proposed to minimize energy consumption by reducing the number of heat exchangers and tray columns. An FTCDC has the capability to reduce capital expenditure, operational expenditure, and total annual cost (TAC). The complexity of the FTCDC arises from its process integration. In each column, the intersection composition depends on complex mass and energy balances at the column inlet and outlet and each tray. Process integration, including material recycling and heat recovery, increases the complexity significantly. Moreover, the decision variables are multi-intersection composition for each column to achieve optimum objective function, increasing the number and complexity of the computational load such that effective stochastic optimization algorithms are required. The proposed method was designed using a rigorous vapor liquid equilibrium (VLE) FTCDC model and incorporated with recent stochastic optimization algorithms, such as a genetic algorithm, particle swarm optimization (PSO), an imperialist competitive algorithm, and a duelist algorithm, to determine hydrocarbon composition in the FTCDC intersection. To increase the efficiency and effectiveness of the FTCDC optimization design, cloud computing was utilized. The result was compared with conventional methods such as Fenske-Underwood-Gilliland, a Fenske-Underwood-Gilliland modification, and VLE. The optimization objective function is to minimize TAC with hydrocarbon composition in the FTCDC intersection as decision variables. The optimization using the VLE-PSO method reduces TAC up to 26.28%. All designs were validated using a rigorous model with Aspen HYSYS commercial software. This study's primary goal is to improve the performance of FTCDCs using stochastic algorithms and cloud-based computing capacity. The large amount of computation is handled by cloud-based computing resources, enabling reliability and durability.

Trianglimine-Mediated Selective Sieving of Cis Isomer from the Mixture of Dihaloethenes: A Combined Molecular Dynamics and DFT Investigation.

The manufacture of alkenyl halides on a larger scale often results in the formation of a mixture of isomers, each having individual significant applications while their separation from each other is a strenuous task. Since most of the conventional distillation techniques are known to be intricate, energy consuming and expensive, the quest for an alternative separation strategies is still continuing. In this context, the recently reported trianglimine macrocycle - a new class of intrinsically porous material, is promising in discerning cis isomer from a mixture of cis and trans dichloroethene. Herein, an attempt has been made to apprehend the host-guest inclusion phenomenon accountable for the selectivity of cis over the trans isomers of 1,2-dihaloethene (F, Cl and Br) using molecular dynamics simulation and density functional calculations at ω-B97xd/6-311G+(d,p) level of theory. The average binding energy of selected snapshots has been calculated at different loadings, temperatures and pressures from molecular dynamics simulation. Our results show that trianglimine can stabilise the cis isomers of the dihaloethenes inside its cavity forming complexes with high interaction energies and the rationale behind the recyclability of the host molecule has been clarified. The outcomes of the calculations bring out the potential utility of this new host architecture to produce highly pure value added chemicals in industries.

Analysis of the Effect of an Absorbent Plate Coated with Cuo Nanoparticles on Single Slope Solar Distillation

Water is one of the basic needs that must be fulfilled by living things, especially humans, starting from daily activities such as cooking, washing, and so on. It is possible that the water source has been contaminated with other contaminants. Various methods are used to obtain proper water, one of which is the solar distillation method. Solar distillation is a method of purifying water that has not been widely used due to its low productivity. Copper Oxide Nanoparticles (CuO) were chosen as the material to be added to the black paint on the bottom of the distillation basin, this was done to increase its productivity. Experiments were carried out with concentrations of copper oxide (CuO) nanoparticles by weight of 10%, 15%, and 20%. It was found that adding nanoparticles to the paint increased the heat transfer rate and water temperature. The results obtained showed that CuO nanoparticles increased efficiency by 6.66%, 16.91% and 27.93% compared to conventional distillation apparatus at concentrations of heavy fractions of 10%, 15% and 20%, respectively. From this modification of the tool, the highest condensate mass was obtained at the concentration of the heavy fraction of 20% CuO nanoparticles with an average of 806 ml/day, while the other variations obtained an average condensate mass of 512 ml/day and 655 ml/day at the concentration of the heavy fraction respectively. 10% and 15% respectively.