Identifying structure-absorption relationships and predicting absorption strength of non-fullerene acceptors for organic photovoltaics

Non-fullerene acceptors (NFAs) are excellent light harvesters, yet the origin of their high optical extinction is not well understood. In this work, we investigate the absorption strength of NFAs by building a database of time-dependent density functional theory (TDDFT) calculations of ∼500 π-conjugated molecules. The calculations are first validated by comparison with experimental measurements in solution and solid state using common fullerene and non-fullerene acceptors. We find that the molar extinction coefficient (εd,max) shows reasonable agreement between calculation in vacuum and experiment for molecules in solution, highlighting the effectiveness of TDDFT for predicting optical properties of organic π-conjugated molecules. We then perform a statistical analysis based on molecular descriptors to identify which features are important in defining the absorption strength. This allows us to identify structural features that are correlated with high absorption strength in NFAs and could be used to guide molecular design: highly absorbing NFAs should possess a planar, linear, and fully conjugated molecular backbone with highly polarisable heteroatoms. We then exploit a random decision forest algorithm to draw predictions for εd,max using a computational framework based on extended tight-binding Hamiltonians, which shows reasonable predicting accuracy with lower computational cost than TDDFT. This work provides a general understanding of the relationship between molecular structure and absorption strength in π-conjugated organic molecules, including NFAs, while introducing predictive machine-learning models of low computational cost

Ultrasonography for the assessment of the upper trapezius properties in healthy females: A reliability study

Background: to data an assessment of morphometric features, muscle stiffness and blood flow in the upper trapezius among healthy females at rest and contraction states has not been conducted. So, in the current research, the intra-rater reliability of ultrasonographic features of upper tra - pezius in healthy females was examined. Method: in this study stiffness and thickness of the upper trapezius in rest and contraction states were measured by ultrasonography on 12 healthy female subjects (28.33±5.05 years old). Color Doppler imaging was used to assess muscle circulation in the rest state only. Every step and calculation of measurements was repeated 3 times with the same rater. Therefore, in total 36 measurements were done for each variable. Results: according to the analysis, the value of intra class correlation coefficient (ICC) for total variables showed an excellent level of reliability. Thickness at contraction had maximum reliability (ICC= 0.993) and Minimum Diastolic Velocity had the lowest reliability (ICC=0.771). Conclusions: the results of current research demonstrated that real time ultrasonography is a reliable method for measurement of various parameters of upper trapezius, including morphometric features, its stiffness and blood supply in nonsymptomatic females. These mentioned variables can likely be used for objective assessment and provide numerical reference value for clinical plans. © 2016, CIC Edizioni Internazionali s.r.l. All rights reserved

Influence of static disorder of charge transfer state on voltage loss in organic photovoltaics

Spectroscopic measurements of charge transfer (CT) states provide valuable insight into the voltage losses in organic photovoltaics (OPVs). Correct interpretation of CT-state spectra depends on knowledge of the underlying broadening mechanisms, and the relative importance of molecular vibrational broadening and variations in the CT-state energy (static disorder). Here, we present a physical model, that obeys the principle of detailed balance between photon absorption and emission, of the impact of CT-state static disorder on voltage losses in OPVs. We demonstrate that neglect of CT-state disorder in the analysis of spectra may lead to incorrect estimation of voltage losses in OPV devices. We show, using measurements of polymer:non-fullerene blends of different composition, how our model can be used to infer variations in CT-state energy distribution that result from variations in film microstructure. This work highlights the potential impact of static disorder on the characteristics of disordered organic blend devices

Cervical muscle strength measurement in two groups of elite Greco-Roman and free style wrestlers and a group of non-athletic subjects

Background: Free style and Greco-Roman are two types of wrestling. Methods: Fourteen elite Greco-Roman wrestlers (aged 19–25 years), 16 elite free style wrestlers (aged 18–25 years), and 16 non-athletic subjects (aged 18–25 years) participated in this study. All wrestlers competed at international level with the Iranian national team. Maximum voluntary contractions (MVC) of cervical extensor and flexor muscles were measured using a custom made device. The ratios of ISCE to weight (ISCE/weight), ISCF to weight (ISCF/weight), and ISCF to ISCE (ISCF/ISCE) were calculated for group comparisons. Pearson product moment test was used to estimate correlation between maximal isometric strength measurements and anthropometric variables. A one way analysis of variance was computed to compare ISCE/weight, ISCF/weight, and ISCF/ISCE among groups. Results: There was significant correlation between maximum cervical extension and flexion strengths and weight in all groups (p<0.05, n = 46). The ratios of cervical muscle strengths to weight were significantly higher in wrestlers than in non-athletic subjects (p<0.00). Greco-Roman wrestlers appeared to be stronger than free style wrestlers following comparison of all ratios. Conclusions: Neck muscle force measurements may be a useful test for athletes in combat sports like wrestling. They can be applied to identify the weakness of a group of muscles in the neck area and to devise a proper training program

Quadriceps architecture in individuals with patellofemoral pain: A systematic review

Objectives: To identify differences in architectural parameters (size, fiber/pennation angle, fiber length, and echogenicity) of the quadriceps muscle, as a whole or any individual part of it, using imaging techniques in individuals with patellofemoral pain (PFP) compared to contralateral, asymptomatic limb or separate control group. Background: Quadriceps muscles imbalance and weakness were proposed as risk factors for developing PFP. Although the muscle architecture (size, pennation/fiber angle and fiber length) is highly associated with skeletal muscle strength, it is not clear whether atrophy or any changes in architectural parameters of the quadriceps are presented in the PFP patients. Methods: Observational studies in which the total size of the quadriceps or individual parts of it were measured using imaging techniques in the PFP patients were included in this review. Electronic databases (PubMed, SCOPUS, PEDro, CINAHL, WOS, and EMBASE) were searched between January 1990 and December 2019 with no restriction of language. Study selection and data extraction and quality assessment were conducted by two independent reviewers. Results: Five cross-sectional studies were eligible to include in this review. Three out of five included studies that assessed the total size of the quadriceps and reported no significant differences between the PFP and healthy control group. Two out of five of the studies assessed the total size of the quadriceps between the symptomatic and asymptomatic limb of the PFP patients and reported the statistical difference between limbs. Only one study measured the fiber angle of the VMO muscle at the patella. Controversial results were found between studies that assessed the size of individual parts of the quadriceps. Conclusion: Due to the controversial results of the included studies, this systematic review failed to draw a conclusion on the role of quadriceps atrophy in PFP pathology. The limitation in PFP literature considering pennation/fiber angle, echogenicity and fiber length of individual parts of the quadriceps muscle, rises the need for research that focuses on the biomechanical properties of the quadriceps in PFP patients. © 2020 Elsevier Lt

Ring fusion in tetrathienylethene cored perylene diimide tetramers affords acceptors with strong and broad absorption in the near-UV to visible region

In this work, we designed and synthesized two novel perylene diimide (PDI) tetramers based on a tetrathienylethene core, named TTE-PDI4 and FTTE-PDI4, and investigated their application as non-fullerene acceptors for organic photovoltaics. The free rotation of PDIs and adjacent thiophene units renders TTE-PDI4 with a highly twisted molecular geometry. The ring fusion of TTE-PDI4 yields FTTE-PDI4, a more rigid molecule with increased intramolecular stacking. Interestingly, TTE-PDI4 and FTTE-PDI4 possess similar energy levels but very different UV-Vis absorptions, with the latter showing strong broad-band absorption with multiple sharp peaks in the 300–600 nm region. Through time-dependent density functional theory (TD-DFT) calculations, we show that this broad absorption spectrum in FTTE-PDI4 arises from the combination of multiple bright transitions in the visible region with a strong vibronic progression, tentatively assigned to the dominant C[double bond, length as m-dash]C stretching mode. TTE-PDI4, despite having a lower energy absorption onset, shows weaker absorption at long wavelengths. Due to its higher absorption as well as its increased rigidity, FTTE-PDI4 shows a higher photocurrent and hence a higher power conversion efficiency (PCE), of 6.6%, when blended with the polymer donor PFBDB-T than TTE-PDI4 based blends (PCE of 3.8%). The greater rigidity of FTTE-PDI4 is likely to contribute to the good fill factor of the blend devices. Potential for further improvement through reducing voltage losses is identified

A salt water battery with high stability and charging rates made from solution processed conjugated polymers with polar side chains

We report a neutral salt water based battery which uses p-type and n-type solution processed polymer films as the cathode and the anode of the cell. The specific capacity of the electrodes (approximately 30 mAh cm-3) is achieved via formation of bipolarons in both the p-type and n-type polymers. By engineering ethylene glycol and zwitterion based side chains attached to the polymer backbone we facilitate rapid ion transport through the non-porous polymer films. This, combined with efficient transport of electronic charge via the conjugated polymer backbones, allowed the films to maintain constant capacity at high charge and discharge rates (>1000 C-rate). The electrodes also show good stability during electrochemical cycling (less than 30% decrease in capacity over >1000 cycles) and an output voltage up to 1.4 V. The performance of these semiconducting polymers with polar side-chains demonstrates the potential of this material class for fast-charging, water based electrochemical energy storage devices

Design and evaluation of conjugated polymers with polar side chains as electrode materials for electrochemical energy storage in aqueous electrolytes

We report the development of redox-active conjugated polymers that have potential applications in electrochemical energy storage. Side chain engineering enables processing of the polymer electrodes from solution, stability in aqueous electrolytes and efficient transport of ionic and electronic charge carriers. We synthesized a 3,3′-dialkoxybithiophene homo-polymer (p-type polymer) with glycol side chains and prepared naphthalene-1,4,5,8-tetracarboxylic-diimide-dialkoxybithiophene (NDI-gT2) copolymers (n-type polymer) with either a glycol or zwitterionic side chain on the NDI unit. For the latter, we developed a post-functionalization synthesis to attach the polar zwitterion side chains to the polymer backbone to avoid challenges of purifying polar intermediates. We demonstrate fast and reversible charging of solution processed electrodes for both the p- and n-type polymers in aqueous electrolytes, without using additives or porous scaffolds and for films up to micrometers thick. We apply spectroelectrochemistry as an in operando technique to probe the state of charge of the electrodes. This reveals that thin films of the p-type polymer and zwitterion n-type polymer can be charged reversibly with up to two electronic charges per repeat unit (bipolaron formation). We combine thin films of these polymers in a two-electrode cell and demonstrate output voltages of up to 1.4 V with high redox-stability. Our findings demonstrate the potential of functionalizing conjugated polymers with appropriate polar side chains to improve the accessible capacity, and to improve reversibility and rate capabilities of polymer electrodes in aqueous electrolytes

Expression Analysis of Previously Verified Fecal and Plasma Dow-regulated MicroRNAs (miR-4478, 1295-3p, 142-3p and 26a-5p), in FFPE Tissue Samples of CRC Patients

BACKGROUND: Colorectal cancer (CRC) is one of the most common causes of cancer-related mortality worldwide. Early diagnosis of this neoplasm is critical and may reduce patients' mortality. MicroRNAs are small non-coding RNA molecules whose expression pattern can be altered in various diseases such as CRC. METHODS: In this study, we evaluated the expression levels of miR-142-3p, miR-26a-5p (their reduced expression in plasma samples of CRC patients was previously confirmed), miR-4478 and miR-1295-3p (their reduced expression in stool samples of CRC patients was previously confirmed) in tissue samples of CRC patients in comparison to healthy subjects. To achieve this purpose, total RNA including small RNA was extracted from 53 CRC and 35 normal subjects' Formalin-fixed, Paraffin-embedded (FFPE) tissue samples using the miRNeasy FFPE Mini Kit. The expression levels of these four selected miRNAs were measured using quantitative Reverse Transcriptase Polymerase Chain Reaction (qRT-PCR). RESULTS: We found that the expression levels of miR-4478 and miR-1295b-3p (two previously down-regulated fecal miRNAs) were significantly decreased in FFPE samples of CRC patients compared to healthy controls. On the other hand, no significant differences were seen in expression levels of miR-142-3p and miR-26a-5p (two previously down-regulated circulating miRNAs) in FFPE samples between these two groups. CONCLUSION: Regarding current findings, it may be concluded that to diagnose CRC patients based on the miRNAs approach, stool samples are more likely preferable to plasma samples; nevertheless, additional studies with more samples are needed to confirm the results