Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

The selection of photoactive layer materials for organic solar cells(OSCs) is essential for the photoelectric conversion process.It is well known that chlorophyll is an abundant pigment in nature and is extremely valuable for photosynthesis.However,there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions.Therefore in this study we utilize a chlorophyll derivative,Ce_(6)Me_(3),as a donor material and investigate the performance of its heterojunction with acceptor materials.Through density functional theory,the photoelectric performances of acceptors,i ncluding the fullerene derivative PC_(71)BM and the terminal halogenated non-fullerene DTBCIC series,are compared in detail.It is found that DTBCIC-C1 has better planarity,light absorption,electron affinity,charge reorganization energy and charge mobility than others.Ce_(6)Me_(3) has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties.Furthermore,the designed Ce_(6)Me_(3)/DTBCIC interfaces have improved charge separation and reorganization rates(K_(CS)/K_(CR)) compared with the Ce_(6)Me_(3)/PC_(71)BM interface.This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

Effect of Combined Application of Organic Farming Aid (OFA) and Inorganic Fertilizers on the Growth and Yield of Maize and Soil Microbial Properties in the Guinea Savannah Agro-Ecological Zone of Ghana

The aim of the study was to evaluate the effect of different rates of organic farming aid (OFA) and inorganic fertilizer on the productivity of maize, chemical and microbial properties of soil for higher economic value. Field experiments were conducted during the 2020 and 2021 cropping seasons at the research fields of CSIR-Savanna Agricultural Research Institute located at Nyankpala in the Guinea savannah agroecology of Ghana. The study consisted of five treatment combinations: full rate of OFA, full rate of NPK, 1/2 OFA + 1/2 NPK, full OFA + 1/2 NPK and a control (no OFA and no NPK) which were arranged in a randomized complete block design with four replications. Analysis of variance indicated significant (P 0.05) treatment and year interaction effect for all the growth parameters except for plant height, leaf area and leaf area index. Apart from hundred seed weight, treatment and year interaction effect for all the yield and yield components was significant (P 0.05). Application of full rate of NPK (90:60:60) resulted in the highest grain yield of 4960 kg·ha-1, however it was statistically similar to those obtained by the combined application of full rate of OFA (250 ml·ha-1) + 1/2 NPK and 1/2 OFA + 1/2 NPK with grain yield of 4856 kg·ha-1 and 4639 kg·ha-1 respectively. There was also a yield advantage of 197. 5%, 191.3%, 178.3 and 79.1% over the control for full NPK rate, full OFA rate + 1/2 NPK rate, 1/2 OFA rate + 1/2 NPK and full OFA rate respectively. Application of full OFA rate + 1/2 NPK enhanced soil basal respiration (evolved CO2) and mineralizable C, implying that, combination of full OFA rate and NPK fertilizer would be necessary to boost soil microbial activity and soil labile nutrient pool (labile C pool). This suggests that combined use of full OFA rate + 1/2 NPK fertilizer can be a better strategic tool for improving soil quality. The highest benefit cost ratios (BCR) of 2.58 and 3.77 were obtained following the application of full OFA rate + 1/2 NPK and 1/2 OFA rate + 1/2 NPK respectively. Hence, it could be concluded that complementary use of OFA and NPK is more profitable than using single inputs (either OFA or NPK). Thus, in promoting technology packages to farmers, development practitioners must carefully consider the complementary of inputs that are cost-effective but economically rewarding.

Combined Application of Organic and Inorganic Fertilizers on Black Soil Fertility and Maize Yield

By two years （2007-2008） located fertilizer experiment, the effect of long-term combined application of organic and inorganic fertilizers on black soil fertility and crop yield was investigated in Shuangcheng City, Heilongjiang Province. The results showed that the combined application of organic and inorganic fertilizers could increase the organinc matter, alkaline nitrogen, available phosphorus and available potassium. At the same time, the increasing application of organic fertilizer could reduce the soil bulk density and improve the field moisture capacity. Field moisture capacity and organic matter of the combined application of high quantities of organic manure and inorganic fertilizers AtB5 treatment increased the fhstest, organic matter increased by 3.33 g. kg and field moisture capacity increased by 11.25% than the beginning of the experiment. Under the same fertilization, the combined application of organic and inorganic fertilizers＇ increasing production range was higher than the single chemical fertilizers＇ which was from 0.8% to 9.4%. The results showed that the combined application of organic and inorganic fertilizers could increase the nutrient contents of soil and also was the highest productivity contribution to black soil fertility. It was the best fertilization structure of increasing productivity level and improving the soil fertility.

Simulation and performance analysis of organic Rankine cycle combined heat and power system

To improve the overall thermal efficiency of the organic Rankine cycle（ ORC）, a simulation study was carried out for a combined heat and power（ CHP） system, using the Redlich-Kuang-Soave（ RKS） equation of state. In the system,R245 fa was selected as the working fluid. A scroll expander was modeled with empirical isentropic expansion efficiency.Plate heat exchangers were selected as the evaporator and the condenser, and detailed heat transfer models were programmed for both one-phase and two-phase regions. Simulations were carried out at seven different heat source temperatures（ 80,90, 100, 110, 120, 130, 140 ℃） in combination with eight different heat sink temperatures（ 20, 25, 30, 35, 40, 45, 50,55 ℃）. Results showthat in the ORC without an internal heat exchanger（ IHE）, the optimum cycle efficiencies are in the range of 7. 0% to 7. 3% when the temperature differences between the heat source and heat sink are in the range of 70 to90 ℃. Simulations on CHP reveal that domestic hot water can be produced when the heat sink inlet temperature is higher than40 ℃, and the corresponding exergy efficiency and overall thermal efficiency are 29% to 56% and 87% to 90% higher than those in the non-CHP ORC, respectively. It is found that the IHE has little effect on the improvement of work output and efficiencies for the CHP ORC.

Temporal evidence combination method for multi-sensor target recognition based on DS theory and IFS

In order to effectively deal with the conflict temporal evidences without affecting the sequential and dynamic characteristics in the multi-sensor target recognition(MSTR) system at the decision making level, this paper proposes a Dempster-Shafer(DS) theory and intuitionistic fuzzy set(IFS) based temporal evidence combination method(DSIFS-TECM). To realize the method,the relationship between DS theory and IFS is firstly analyzed. And then the intuitionistic fuzzy possibility degree of intuitionistic fuzzy value(IFPD-IFV) is defined, and a novel ranking method with isotonicity for IFV is proposed. Finally, a calculation method for relative reliability factor(RRF) is designed based on the proposed ranking method. As a proof of the method, numerical analysis and experimental simulation are performed. The results indicate DSIFS-TECM is capable of dealing with the conflict temporal evidences and sensitive to the changing of time. Furthermore, compared with the existing methods, DSIFS-TECM has stronger ability of anti-interference.

Correcting the systematic error of the density functional theory calculation:the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network （AGANN） has been presented to correct the systematic error of the density functional theory （DFT） calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the ACANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Thermal Analysis of Organic Light Emitting Diodes Based on Basic Heat Transfer Theory

We investigate the thermal characteristics of standard organic light-emitting diodes （OLEDs） using a simple and clear 1D thermal model based on the basic heat transfer theory. The thermal model can accurately estimate the device temperature, which is linearly with electrical input power. The simulation results show that there is almost no temperature gradient within the OLED device working under steady state conditions. Furthermore, thermal analysis simulation results show that the surface properties （convective heat transfer coetficient and surface emissivity） of the substrate or cathode can significantly affect the temperature distribution of the OLED.

Development of Combined Biological Technology for Treatment of High-strength Organic Wastewater and Results of Case Studies

Our study group has developed a unique combined ters from the industries of dyestuff, pharmaceutical, chemical biological technology to treat high-strength organic wastewaengineering and zymolysis by using the principles of anaerobic ecological niche and bio-phase separation. The study obtained five national invention patents and eight patent equipments. This technology contains four kernel processes - two-phase anaerobic-aerobic process, hydrolysis-acidification-oxidation process, UASBAF-oxidation process, and internal cycling-hydrolysis-oxidation process. Fifteen pilot projects were accomplished in the basins of Tai Lake, Huai River, Liao River and Songhua River, and their total capital investment reached 185.214 million Yuan （RMB）. Compared to conventional wastewater treatment technology, the innovative technology is more costeffective for high-strength organic wastewater treatment, can save capital investment by 15% - 30%, lessen land usage by 20% to 40% and decrease the operating cost by 10% to 25%. The operating cost of treatment per cubic meter industrial wastewater could be below 0.6 to 1.4 Yuan （RMB）.

Thermo-economic Investigation of an Enhanced Geothermal System Organic Rankine Cycle and Combined Heating and Power System

As a potentially viable renewable energy, Enhanced Geothermal Systems(EGSs) extract heat from hot dry rock(HDR) reservoirs to produce electricity and heat, which promotes the progress towards carbon peaking and carbon neutralization. The main challenge for EGSs is to reduce the investment cost. In the present study, thermo-economic investigations of EGS projects are conducted. The effects of geofluid mass flow rate, wellhead temperature and loss rate on the thermo-economic performance of the EGS organic Rankine cycle(ORC) are studied. A performance comparison between EGS-ORC and the EGS combined heating and power system(CHP) is presented. Considering the CO_(2)emission reduction benefits, the influence of carbon emission trading price on the levelized cost of energy(LCOE) is also presented. It is indicated that the geofluid mass flow rate is a critical parameter in dictating the success of a project. Under the assumed typical working conditions, the LCOE of EGS-ORC and EGS-CHP systems are 24.72 and 16.1 cents/k Wh, respectively. Compared with the EGS-ORC system, the LCOE of the EGS-CHP system is reduced by 35%. EGS-CHP systems have the potential to be economically viable in the future. With carbon emission trading prices of 12.76 USD/ton, the LCOE can be reduced by approximately 8.5%.

Growth of a-Plane GaN Films on r-Plane Sapphire by Combining Metal Organic Vapor Phase Epitaxy with the Hydride Vapor Phase Epitaxy

Hydride vapor phase epitaxy （HVPE） is utilized to grow nonpolar a-plane GaN layers on r-plane sapphire templates prepared by metal organic vapor phase epitaxy （MOVPE）. The surface morphology and microstructures of the samples are characterized by atomic force microscopy. The full width at half maximum （FWHM） of the HVPE sample shows a W-shape and that of the MOVPE sample shows an M-shape plane with the degree of 0 in the high-resolution x-ray diffraction （HRXRD） results. The surface morphology attributes to this significant anisotropic. HRXRD reveals that there is a significant reduction in the FWHM, both on-axis and off-axis for HVPE GaN are compared with the MOVPE template. The decrease of the FWHM of E2 （high） Raman scat tering spectra further indicates the improvement of crystal quality after HVPE. By comparing the results of secondary- ion-mass spectroscope and photoluminescence spectrum of the samples grown by HVPE and MOVPE, we propose that C-involved defects are originally responsible for the yellow luminescence.

Target recognition based on modified combination rule

Evidence theory is widely used in the field of target recognition. The invalidation problem of this theory when dealing with highly conflict evidences is a research hotspot. Several alternatives of the combination rule are analyzed and compared. A new combination approach is proposed. Calculate the reliabilities of evidence sources using existing evidences. Construct reliabilities judge matrixes and get the weights of each evidence source. Weight average all inputted evidences. Combine processed evidences with D-S combination rule repeatedly to identify a target. The application in multi-sensor target reeognition as well as the comparison with typical alternatives all validated that this approach can dispose highly conflict evidences efficiently and get reasonable reeognition results rapidly.

Amino acids modified nanoscale zero-valent iron:Density functional theory calculations,experimental synthesis and application in the Fenton-like degradation of organic solvents

To improve the adsorption and catalytic performance of heterogeneous Fenton-like catalysts for oil wastes,amino acids were used to modify nanoscale zero-valent iron(AA@Fe^(0)),which were applied in the Fenton-like degradation of organic solvents(tributyl phosphate and n-dodecane,named TBP and DD).Twelve amino acids,i.e.,glycine(Gly),alanine(Ala),leucine(Leu),proline(Pro),phenylalanine(Phe),methionine(Met),cysteine(Cys),asparagine(Asn),serine(Ser),glutamic acid(Glu),lysine(Lys)and arginine(Arg),were selected and calculated by density functional theory(DFT).The optimized structure,charge distribution,the highest occupied molecular orbital(HOMO),the lowest unoccupied molecular orbital(LUMO),interaction region indicator(IRI)isosurface map and adsorption energy of AA@Fe^(0),AA@Fe^(0)-TBP and AA@Fe^(0)-DD were studied,which indicated that Fe is more likely to approach and charge transfer with-COO and-NH_(3) on theα-carbon of amino acids.There is strong attraction between Fe and–COO,and Van der Waals force between Fe and-NH_(3),respectively.In the interaction of AA@Fe^(0)with TBP and DD,Van der Waal force plays an important role.AA@Fe^(0)was synthesized in laboratory and characterized to investigate physicochemical properties.In Fenton-like degradation of organic solvents,the change of COD in water phase during the degradation process as well as the volume of the organic phase after the reaction were investigated.The results of calculations combined with experiments showed that Ser-modified Fe^(0)performed the best in these amino acids,with 98%removal of organic solvents.A possible catalytic mechanism was proposed in which amino acids acted a linking role between Fe and organic solvents,activating H_(2)O_(2)to generate hydroxyl radicals for the degradation of organic solvents.

Theory of mind deficits in patients with esophageal cancer combined with depression

AIM:To characterize the two components of theory of mind(ToM) in patients with esophageal cancer combined with depression.METHODS:Sixty-five patients with esophageal cancer combined with depression(depressed group) and 62 normal controls(control group) were assessed using reading the mind in the eyes test,faux pas task,verbal fluency test,digit span test and WAIS IQ test.The depressed group was divided into two subgroups including psychotic depressed(PD) group(32 cases) and nonpsychotic depressed(NPD) group(33 cases).The clinical symptoms of patients were assessed using Beck depression inventory version Ⅱ and brief psychiatric reacting scale(BPRS).RESULTS:There was a significant difference between the depressed group and the control group on tasks involving ToM social perceptual components(mind reading:t = 7.39,P < 0.01) and tests involving ToM social cognitive components(faux pas questions:t = 13.75,P < 0.01),respectively.A significant difference was also found among the PD group,the NPD group and the control group on mind reading(F = 32.98,P < 0.01) and faux pas questions(χ 2 = 78.15,P < 0.01),respectively.The PD group and NPD group performed worse than normal group controls both on mind reading and faux pas questions(P < 0.05).The PD group performed significantly worse than the NPD group on tasks involving ToM(mind reading:F = 18.99,P < 0.01;faux pas questions:F = 36.01,P < 0.01).In the depressed group,there was a negative correlation between ToM performances and BPRS total score(mind reading:r =-0.35,P < 0.01;faux pas questions:r =-0.51,P < 0.01),and between ToM performances and hostile suspiciousness factor score(mind reading:r =-0.75,P < 0.01;faux pas questions:r =-0.73,P < 0.01),respectively.CONCLUSION:The two components of ToM are both impaired in patients with esophageal cancer combined with depression.This indicates that there may be an association between ToM deficits and psychotic symptoms in clinical depression.

Evidence combination method in time domain based on reliability and importance

In order to achieve the information fusion in the time domain based on the evidence theory, an evidence combination method in the time domain based on reliability and importance is proposed according to the idea of evidence discount. Firstly, the distortion of the time-domain evidence is judged based on single exponential smoothing. The real-time reliability of the evidence at the adjacent time is obtained by the real-time reliability assessment method of the evidence based on the credibility decay model.Then, the relative importance of the evidence at the adjacent time is obtained by comprehensively considering improved conflict degree and uncertainty. Finally, based on the criterion of evidence discount and the Dempster’s rule of combination, the evidence combination is carried out to achieve the sequential combination of time-domain evidence. The numerical simulation and analysis show that this method has fully embodied the dynamic characteristics of time-domain evidence combination, and it has strong processing ability for conflict information and anti-disturbing ability.The proposed method has good applicability to information fusion in the time domain.

Reversed ethane/ethylene adsorption in a metal–organic framework via introduction of oxygen

Separation of ethane from ethylene is a very important but challenging process in the petrochemical industry.Finding an alternative method would reduce the energy needed to make 170 million tons of ethylene manufactured worldwide each year.Adsorptive separation using C2H6-selective porous materials to directly produce high-purity C2H4 is more energy-efficient.We herein report the"reversed C2H6/C2H4 adsorption"in a metal–organic framework Cr-BTC via the introduction of oxygen on its open metal sites.The oxidized Cr-BTC(O2)can bind C2H6 over C2H4 through the active Cr-superoxo sites,which was elucidated by the gas sorption isotherms and density functional theory calculations.This material thus exhibits a good performance for the separation of 50/50 C2H6/C2H4 mixtures to produce 99.99%pure C2H4 in a single separation operation.

Using self-determination theory to identify organizational interventions to support coal mineworkers’ dust-reducing practices

Advancing the application of safety and health(S&H)technologies is likely to remain a value in the mining industry.However,any information that technologies generate must be translated from the organization to the workforce in a targeted way to result in sustainable change.Using a case study approach with continuous personal dust monitors(CPDMs),this paper argues for an organizational focus on technology integration.Although CPDMs provide mineworkers with near real-time feedback about their respirable coal dust exposure,they do not ensure that workers or the organization will continuously use the information to learn about and reduce exposure sources.This study used self-determination theory(SDT)to help three mines manage and communicate about information learned from the CPDM technology.Specifically,35 mineworkers participated in two mixed-method data collection efforts to discuss why they do or do not use CPDMs to engage in dust-reducing practices.Subsequently,the data was analyzed to better understand how organizations can improve the integration of technology through their management systems.Results indicate that using the CPDM to reduce sources of dust exposure is consistent with mineworkers’self-values to protect their health and not necessarily because of compliance to a manager or mine.

Preliminary Theoretical Studies on the Combination of Halogen Ions with Crown Tetraalanylpeptide

The density functional theory based hybrid-method B3LYP was used to investigate the interaction of the halogen ions with crown tetraalanylpeptide which was the coronary structures of homodetic cyclotetraalapeptide and was represented as the model basic. Many properties including combination energy, optimum geometry structures and population analysis were calculated. It was shown that there was scarcely any change in the coronary structure of C4-Ala after combination with X. The electrons moved from halogen ions to C4-Ala during the combining process. Combination of C4-Ala with F was obviously stronger than that of Cl^- and Br. When the energy of C4-Ala-X was at minimum, the distances between halogen ions and the center of C4-Ala were 0.084 nm, 0.210 nm and 0.200 nm, respectively.

Inverted Organic Solar Cells with Improved Performance using Varied Cathode Buffer Layers

Organic solar cells with inverted planar heterojunction structure based on subphthalocya- nine and C60 were fabricated using several kinds of materials as cathode buffer layer （CBL）, including tris-8-hydroxy-quinolinato aluminum （Alq3）, bathophenanthroline （Bphen）, bathocuproine, 2,3,8,9,14,15-hexakis-dodecyl-sulfanyl-5,6,11,12,17,18-hexaazatrinaphthylene （HATNA）, and an inorganic compound of Cs2CO3. The influence of the lowest unoccupied molecular orbital level and the electron mobility of organic CBL on the solar cells perfor- mance was compared. The results showed that Alq3, Bphen, and HATNA could significantly improve the device performance. The highest efficiency was obtained from device with an- nealed HATNA as CBL and increased for more than 7 times compared with device without CBL. Furthermore~ the simulation results with space charge-limited current theory indicated that the Schottky barrier at the organic/electrode interface in inverted OSC structure was reduced for 27% by inserting HATNA CBL.

Time Evolution Caused by Hamiltonian Composed of Quadratic Combination of Canonical Operators and Time-Dependent Two-Mode Fresnel Operator

We show that the time-dependent two-mode Fresnel operator is just the time-evolutional unitary operator governed by the Hamiltonian composed of quadratic combination of canonical operators in the way of exhibiting SU（1,1） algebra. This is an approach for obtaining the time-dependent Hamiltonian from the preassigned time evolution in classical phase space, an approach which is in contrast to Lewis-Riesenfeld＇s invariant operator theory of treating timedependent harmonic oscillators.

Motives Underlying Organic Food Consumption in Turkey： Impact of Health, Environment, and Consumer Values on Purchase Intentions

Raising ecological awareness and health concerns create question marks about healthiness and sustainability of conventional foods in customers＇ minds. Due to augmented mass media coverage of environmental problems, health concerns related to consumption of genetically modified food and/or chemical contaminants in food, and consumers＇ increasing interest in healthy nutrition and environmental protection, there is a growing interest for organic foods in all over the world. Growing interest for organic foods, and increasing production and demand in organic food market has made organic food consumption a significant topic of research. Although organic food market and demand for organic foods have also been growing in Turkey, literature regarding organic food consumption is not very extensive. Therefore, this study aims to understand the underlying motives for organic food consumption in Turkey, and to explore the factors affecting Turkish consumers＇ attitudes towards organic foods and the behavioral intention of Turkish consumers to purchase organic food by the help of the theory of reasoned action （TRA）. The results of 622 successful surveys used for this empirical research indicate that Turkish consumers＇ attitudes towards organic foods are determined by perception of organic foods, consumer values, and price perception, while their purchase intention is determined by health consciousness, perception of organic foods, consumer values, price perception, and environmental concerns.