Deciphering TADF Mechanisms in Metal-Free Organic Emitters BrA-HBI:Utilizing Optimally Tuned Range-Separated Functionals for Insight

Metal-free organic emitters,characterized by their thermally activated delayed fluorescence(TADF)properties,offer considerable promise for the creation of highly efficient organic light-emitting diodes(OLEDs).Recently,Shao et al.presented a novel excited state intramolecular proton transfer(ESIPT)system BrA-HBI,demonstrating an emission quantum yield of up to 50%[Adv.Funct.Mater.32,2201256(2022)].However,many open issues cannot be answered solely by experimental means only and require detailed theoretical investigations.For instance,what causes the activation of TADF from the Keto^(*) tautomer and leads to fluorescence quenching in the Enol^(*)form?Herein,we provide a theoretical investigation on the TADF mechanism of the BrA-HBI molecule by optimally tuned range-separated functionals.Our findings reveal that ESIPT occurs in the BrA-HBI molecule.Moreover,we have disclosed the reason for the fluorescence quenching of the Enol^(*)form and determined that the T_(2)state plays a dominant role in the TADF phenomenon.In addition,double hybrid density functionals method was utilized to verify the reliability of optimally tuned range separation functionals on the calculation of the TADF mechanism in BrA-HBI.These findings not only provide a theoretical reference for development of highly efficient organic light-emitting diodes,but also demonstrate the effectiveness of the optimally tuned range-separated functionals in predicting the luminescence properties of TADF molecules.

Optimal synthesis of heat-integrated distillation configurations using the two-column superstructure

In the realm of the synthesis of heat-integrated distillation configurations,the conventional approach for exploring more heat integration possibilities typically entails the splitting of a single column into a twocolumn configuration.However,this approach frequently necessitates tedious enumeration procedures,resulting in a considerable computational burden.To surmount this formidable challenge,the present study introduces an innovative remedy:The proposition of a superstructure that encompasses both single-column and multiple two-column configurations.Additionally,a simultaneous optimization algorithm is applied to optimize both the process parameters and heat integration structures of the twocolumn configurations.The effectiveness of this approach is demonstrated through a case study focusing on industrial organosilicon separation.The results underscore that the superstructure methodology not only substantially mitigates computational time compared to exhaustive enumeration but also furnishes solutions that exhibit comparable performance.

Environmental,economic and exergy analysis of separation of ternary azeotrope by variable pressure extractive distillation based on multi-objective optimization

In this work,the ternary azeotrope of tert-butyl alcohol/ethyl acetate/water is separated by extractive distillation(ED)to recover the available constituents and protect the environment.Based on the conductor like shielding model and relative volatility method,ethylene glycol was selected as the extractant in the separation process.In addition,in view of the characteristic that the relative volatility between components changes with pressure,the multi-objective optimization method based on nondominated sorting genetic algorithm II optimizes the pressure and the amount of solvent cooperatively to avoid falling into the optimal local solution.Based on the optimal process parameters,the proposed heat-integrated process can reduce the gas emissions by 29.30%.The heat-integrated ED,further coupled with the pervaporation process,can reduce gas emission by 42.36%and has the highest exergy efficiency of 47.56%.In addition,based on the heat-integrated process,the proposed two heat pump assisted heat-integrated ED processes show good economic and environmental performance.The double heat pump assisted heat-integrated ED can reduce the total annual cost by 28.78%and the gas emissions by 55.83%compared with the basis process,which has a good application prospect.This work provides a feasible approach for the separation of ternary azeotropes.

Process design and intensification of multicomponent azeotropes special distillation separation via molecular simulation and system optimization

This work provides an overview of distillation processes,including process design for different distillation processes,selection of entrainers for special distillation processes,system integration and intensification of distillation processes,optimization of process parameters for distillation processes and recent research progress in dynamic control strategies.Firstly,the feasibility of using thermodynamic topological theories such as residual curve,phase equilibrium line and distillation boundary line to analyze different separation regions is discussed,and the rationality of distillation process design is discussed by using its feasibility.Secondly,the application of molecular simulation methods such as molecular dynamics simulation and quantum chemical calculation in the screening of entrainer is discussed for the extractive distillation process.The thermal coupling mechanism of different distillation processes is used to explore the process of different process intensifications.Next,a mixed integer nonlinear optimization strategy for the distillation process based on different algorithms is introduced.Finally,the improvement of dynamic control strategies for different distillation processes in recent years is summarized.This work focuses on the application of process intensification and system optimization in the design of distillation process,and analyzes the challenges,prospects,and development trends of distillation technology in the separation of multicomponent azeotropes.

Optimization of Finned-Tube Heat Exchanger in a Gravity-Assisted Separated Heat Pipe

Finned-tube heat exchanger(FTHE)is often used as an evaporator in commercial products of separated heat pipe(SHP).The working conditions of FTHE in gravity-assisted SHP are significantly different from those working in refrigerators and air conditioners.Although FTHE is widely used in commercial products of SHP,previous research on its characteristics is very limited.In this paper,a mathematical model for a SHP with FTHE as the evaporator and plate heat exchanger as the condenser is established and verified with experiments.Parametric analyses are carried out to investigate the influences of evaporator design parameters:air inlet velocity,number of tube rows,tube diameter,and fin pitch.With the increasing of air velocity,number of tube rows and tube diameter,and the decreasing of fin pitch,the heat transfer rate increases,while the energy efficiency ratio(EER)decreases monotonically.Using the total cost of the ten-year life cycle as the performance index,the structure parameters of the evaporator with a given heat transfer rate are optimized by the method of orthogonal experimental design.It is found that the total cost can differ as large as nearly ten times between groups.Among the three factors investigated,the number of tube rows has a significant impact on the total cost of the evaporator.With more tube rows,the total cost will be less.The impacts of fin pitch and tube diameter are insignificant.These results are of practical importance for the engineering design of FTHE in gravity-assisted SHP.

Accuracy analysis of the optimal separable approximation method of one-way wave migration

An approximation for the one-way wave operator takes the form of separated space and wave-number variables and makes it possible to use the FFT, which results in a great improvement in the computational efficiency. From the function approximation perspective, the OSA method shares the same separable approximation format to the one-way wave operator as other separable approximation methods but it is the only global function approximation among these methods. This leads to a difference in the phase error curve, impulse response, and migration result from other separable approximation methods. The difference is that the OSA method has higher accuracy, and the sensitivity to the velocity variation declines with increasing order.

Optimal activated carbon for separation of CO_2 from(H_2 + CO_2) gas mixture

Seven types of activated carbon were used to investigate the effect of their structure on separation of CO2 from（H2 ＋ CO2） gas mixture by the adsorption method at ambient temperature and higher pressures. The results showed that the limiting factors for separation of CO2 from 53.6 mol% H2 ＋ 46.4 mol% CO2 mixture and from 85.1 mol% H2 ＋ 14.9 mol% CO2 mixture were different at 20 °C and about 2 MPa. The best separation result could be achieved when the pore diameter of the activated carbon ranged from 0.77 to 1.20 nm, and the median particle size was about2.07 lm for 53.6 mol% H2 ＋ 46.4 mol% CO2 mixture and 1.41 lm for 85.1 mol% H2 ＋ 14.9 mol% CO2 mixture. The effect of specific area and pore diameter of activated carbon on separation CO2 from 53.6 mol% H2 ＋ 46.4 mol% CO2 mixture was more significant than that from 85.1 mol% H2 ＋ 14.9 mol% CO2 mixture. CO2 in the gas phase can be decreased from 46.4 mol% to 2.3 mol%–4.3 mol% with a two-stage separation process.

Optimal design of the separate type heat pipe heat exchanger

Separate type heat pipe heat exchangers are often used for large-scale heat exchanging. The arrangement of such a heat exchanger conveniently allows heat input to and output from the heat exchanger at remote locations. The traditional method of designing an ordinary HPHE (heat pipe heat exchanger) is commonly applied in the separate type exchanger design, but the calculations have to be carried out separately, which makes it very complicated. In this work, the ε-NTU (effectiveness-Number of Transfer Units) method was applied for optimization analysis of single- or multi-level separate type heat pipe heat exchangers. An optimizing formula for single-level separate type heat pipe heat exchangers was obtained. The optimizing principles of effec- tiveness-NTU and heat transfer rate by the equal distribution method for multi-level separate type heat pipe heat exchanger are presented. The design of separate type heat pipe heat exchangers by the optimizing method is more convenient and faster than by the traditional method.

For LEO Satellite Networks: Intelligent Interference Sensing and Signal Reconstruction Based on Blind Separation Technology

In LEO satellite communication networks,the number of satellites has increased sharply, the relative velocity of satellites is very fast, then electronic signal aliasing occurs from time to time. Those aliasing signals make the receiving ability of the signal receiver worse, the signal processing ability weaker,and the anti-interference ability of the communication system lower. Aiming at the above problems, to save communication resources and improve communication efficiency, and considering the irregularity of interference signals, the underdetermined blind separation technology can effectively deal with the problem of interference sensing and signal reconstruction in this scenario. In order to improve the stability of source signal separation and the security of information transmission, a greedy optimization algorithm can be executed. At the same time, to improve network information transmission efficiency and prevent algorithms from getting trapped in local optima, delete low-energy points during each iteration process. Ultimately, simulation experiments validate that the algorithm presented in this paper enhances both the transmission efficiency of the network transmission system and the security of the communication system, achieving the process of interference sensing and signal reconstruction in the LEO satellite communication system.

The Offset-Domain Prestack Depth Migration with Optimal Separable Approximation

The offset-domain prestack depth migration with optimal separable approximation, based on the double square root equation, is used to image complex media with large and rapid velocity variations. The method downward continues the source and the receiver wavefields simultaneously. The mixed domain algorithm with forward Fourier and inverse Fourier transform is used to construct the double square root equation wavefield extrapolation operator. This operator separates variables in the wave number domain and variables in the space domain. The phase operation is implemented in the wave number domain, whereas the time delay for lateral velocity variation is corrected in the space domain. The migration algorithm is efficient since the seismic data are not computed shot by shot. The data set test of the Marmousi model indicates that the offset-domain migration provides a satisfied seismic migration section on which complex geologic structures are imaged in media with large and rapid lateral velocity variations.

Aircraft Optimal Separation Allocation Based on Global Optimization Algorithm

A dynamic programming-sequential quadratic programming(DP-SQP)combined algorithm is proposed to address the problem that the traditional continuous control method has high computational complexity and is easy to fall into local optimal solution.To solve the globally optimal control law sequence,we use the dynamic programming algorithm to discretize the separation control decision-making process into a series of sub-stages based on the time characteristics of the separation allocation model,and recursion from the end stage to the initial stage.The sequential quadratic programming algorithm is then used to solve the optimal return function and the optimal control law for each sub-stage.Comparative simulations of the combined algorithm and the traditional algorithm are designed to validate the superiority of the combined algorithm.Aircraft-following and cross-conflict simulation examples are created to demonstrate the combined algorithm’s adaptability to various conflict scenarios.The simulation results demonstrate the separation deploy strategy’s effectiveness,efficiency,and adaptability.

3D wavefield extrapolation with optimal separable approximation

An accurate and wide-angle one-way propagator for wavefield extrapolation is an important topic for research on wave-equation prestack depth migration in the presence of large and rapid velocity variations. Based on the optimal separable approximation presented in this paper, the mixed domain algorithm with forward and inverse Fourier transforms is used to construct the 3D one-way wavefield extrapolation operator. This operator separates variables in the wavenumber and spatial domains. The phase shift operation is implemented in the wavenumber domain while the time delay for lateral velocity variation is corrected in the spatial domain. The impulse responses of the one-way wave operator show that the numeric computation is consistent with the theoretical value for each velocity, revealing that the operator constructed with the optimal separable approximation can be applied to lateral velocity variations for the case of small steps. Imaging results of the SEG/EAGE model and field data indicate that the new method can be used to image complex structure.

Optimization strategy and procedure for coal bed methane separation

Coal bed methane （CBM） has a huge potential to be purified to relieve the shortage of natural gas meanwhile to weaken the greenhouse effect. This paper proposed an optimal design strategy for CBM to obtain an integrated process configuration consisting of three each single separation units, membrane, pressure swing absorption, and cryogenics. A superstructure model was established including all possible network configurations which were solved by MINLP. The design strategy optimized the separation unit configuration and operating conditions to satisfy the target of minimum total annual process cost. An example was presented for the separation of CH4/N2 mixtures in coal bed methane （CBM） treatment. The key operation parameters were also studied and they showed the influence to process configurations.

An Extraction Process for Optimal Utilization of Naphtha Based on Molecule Management

In this paper, the separation of aromatics from light naphtha by using extraction process was investigated for improving the utilization efficiency of naphtha. It is indicated that, using a mixture of propylene carbonate-diethylene glycol as the solvent, the optimal extraction conditions cover: a volume fraction of propylene carbonate in the mixed solvent of 0.3, a solvent to feed ratio of 8, and an extraction temperature of 308 K. Through the extraction process, the aromatics mass fraction increases from 10.05% in naphtha to 27.74% in extract oil. It is found that the aromatics yield of extract oil, R_A, reaches 92.11%. As a result, in comparison with naphtha, the potential aromatics content of extract oil increases impressively by 18.03%. Meanwhile, the aromatics content of raffinate oil decreases to 1.33%, and the normal paraffin yield of raffinate oil, Rp, is 76.61%. Accordingly, higher total olefins yields can be obtained when using raffinate oil as the raw material for steam cracking. The present results show that the utilization efficiency of naphtha is improved through extraction process.

On stochastic optimal control of partially observable nonlinear quasi Hamiltonian systems

A stochastic optimal control strategy for partially observable nonlinear quasi Hamiltonian systems is proposed. The optimal control forces consist of two parts. The first part is determined by the conditions under which the stochastic optimal control problem of a partially observable nonlinear system is converted into that of a completely observable linear system. The second part is determined by solving the dynamical programming equation derived by applying the stochastic averaging method and stochastic dynamical programming principle to the completely observable linear control system. The response of the optimally controlled quasi Hamiltonian system is predicted by solving the averaged Fokker-Planck-Kolmogorov equation associated with the optimally controlled completely observable linear system and solving the Riccati equation for the estimated error of system states. An example is given to illustrate the procedure and effectiveness of the proposed control strategy.

Recovery of iron from copper tailings via low-temperature direct reduction and magnetic separation: process optimization and mineralogical study

Currently, the majority of copper tailings are not effectively developed. Worldwide, large amounts of copper tailings generated from copper production are continuously dumped, posing a potential environmental threat. Herein, the recovery of iron from copper tailings via low-temperature direct reduction and magnetic separation was conducted; process optimization was carried out, and the corresponding mineralogy was investigated. The reduction time, reduction temperature, reducing agent (coal), calcium chloride additive, grinding time, and magnetic field intensity were examined for process optimization. Mineralogical analyses of the sample, reduced pellets, and magnetic concentrate under various conditions were performed by X-ray diffraction, optical microscopy, and scanning electron microscopy-energy-dispersive X-ray spectrometry to elucidate the iron reduction and growth mechanisms. The results indicated that the optimum parameters of iron recovery include a reduction temperature of 1150A degrees C, a reduction time of 120 min, a coal dosage of 25%, a calcium chloride dosage of 2.5%, a magnetic field intensity of 100 mT, and a grinding time of 1 min. Under these conditions, the iron grade in the magnetic concentrate was greater than 90%, with an iron recovery ratio greater than 95%.

Spiral Torsion Spring Optimization Design for Separation Devices

As a driving element,the spiral torsion spring can control the release velocity by the optimization design of spring parameters and be used for separation devices,which is conducive to unlocking synchronicity and low-shock of the separation. On the basis of analyzing the performance requirements of the spiral torsion spring in a spacecraft device,the optimization design model of the spiral torsion spring is given, which takes the spiral torsion spring's length,width and thickness as the optimization variables,and the minimum volume as the optimization objective. The model considers output torque,strength,the maximal resetting load,holding force,and low shock as constraint conditions. A case is given to analyze the proposed model. The analysis results show the optimization scheme decreases the volume of the spiral torsion spring and meets the performance requirements of the separation device.

Numerical simulation and optimization of red mud separation thickener with self-dilute feed

In order to acquire the flow pattern and investigate the settling behavior of the red mud in the separation thickener,computational fluid dynamics(CFD),custom subroutines and agglomerates settling theory were employed to simulate the three-dimensional flow field in an industrial scale thickener with the introduction of a self-dilute feed system.The simulation results show good agreement with the measurement onsite and the flow patterns of the thickener are presented and discussed on both velocity and concentration field.Optimization experiments on feed well and self-dilute system were also carried out,and indicate that the optimal thickener system can dilute the solid concentration in feed well from 110 g/L to 86 g/L which would help the agglomerates' formation and improve the red mud settling speed.Furthermore,the additional power of recirculation pump can be saved and flocculants dosage was reduced from 105g/t to 85g/t in the operation.

The Velocity Measurement of Two-phase Flow Based on Particle Swarm Optimization Algorithm and Nonlinear Blind Source Separation

In order to overcome the disturbance of noise,this paper presented a method to measure two-phase flow velocity using particle swarm optimization algorithm,nonlinear blind source separation and cross correlation method.Because of the nonlinear relationship between the output signals of capacitance sensors and fluid in pipeline,nonlinear blind source separation is applied.In nonlinear blind source separation,the odd polynomials of higher order are used to fit the nonlinear transformation function,and the mutual information of separation signals is used as the evaluation function.Then the parameters of polynomial and linear separation matrix can be estimated by mutual information of separation signals and particle swarm optimization algorithm,thus the source signals can be separated from the mixed signals.The two-phase flow signals with noise which are obtained from upstream and downstream sensors are respectively processed by nonlinear blind source separation method so that the noise can be effectively removed.Therefore,based on these noise-suppressed signals,the distinct curves of cross correlation function and the transit times are obtained,and then the velocities of two-phase flow can be accurately calculated.Finally,the simulation experimental results are given.The results have proved that this method can meet the measurement requirements of two-phase flow velocity.

Evolutionary Computation for Realizing Distillation Separation Sequence Optimization Synthesis

Evolutionary algorithm is applied for distillation separation sequence optimization synthesis problems with combination explosion. The binary tree data structure is used to describe the distillation separation sequence, and it is directly applied as the coding method. Genetic operators, which ensure to prohibit illegal filial generations completely, are designed by using the method of graph theory. The crossover operator based on a single parent or two parents is designed successfully. The example shows that the average ratio of search space from evolutionary algorithm with two-parent genetic operation is lower, whereas the rate of successful minimizations from evolutionary algorithm with single parent genetic operation is higher.