Molecular Analysis of Classical Swine Fever Virus Associated Field Infections Evidence Novel CSFV Sub Genotype in Tamil Nadu, Southern India.

Classical swine fever (CSF) is an endemic and major viral infection of Indian swine husbandry, contributing to great economic losses with multiple genotypes associated with vast clinical and subclinical outcomes. Molecular detection and genotyping of CSF virus directly from field samples has great application in disease monitoring and control measures hence this study aimed to isolate and characterize CSFV genotypes circulating in southern states of India. Fifty-seven porcine post-mortem tissues (lymph nodes, spleens, livers, lungs, and kidneys) collected from pigs suspected of systemic infections and sudden death with the history of live attenuated CSF vaccination from different regions of Tamil Nadu were used in this study. An NS5B gene based CSFV specific RT-PCR screening confirmed CSFV positivity in 7% (4/57) of samples with a specific amplicon of 449 bp. Further molecular screening for other viral co-infections such as PCV2, PPV and PRRSV done by specific individual PCR assays to all the samples. Non-involvement of above screened three viral pathogens in all four field samples which showed positivity for CSFV confirming CSFV as primary pathogen. Two RT-PCR positive samples (TNI-4 and CHNL-2) selected randomly and sequenced. Aligned contig sequences of both samples were subjected to BLAST homology search and phylogentic characterization. BLAST study of TNI-4 sequence revealed 99% sequence identity with Indian CSFV sequences of genotype 1 and CHNL-2 showed 98% sequence identity with Indian CSFV sequences of genotype 2. Phylogenetic analysis of the TNI-4 and CHNL-2 sequences obtained in this study along with 38 published CSFV sequences consisting of all 5 new genotypes and 14 sub genotypes through the Maximum Likelihood tree method in MEGA 11 revealed that TNI-4 clustering together with 1.7 sub genotypes and CHNL-2 clustering together with 2.2 sub genotypes. TNI-4 and CHNL-2 partial NS5B gene sequences obtained in this study deposited in the GenBank database under accession numbers of MW822568 and MW822569 respectively. The study is the first to report CSF infections associated with the newer 1.7 sub genotype in Tamil Nadu, southern India. It is possible that vaccination could affect the genetic diversity of the CSFV through recombination and point mutations for immune evasion.

Surface-designed AuNPs-based fluorescent probe for ultra-sensitive detection of oral poultry antibacterial drug furaltadone via intermolecular hydrogen bonding.

Furaltadone (FTD), a nitrofuran drug, was primarily utilized as a very effective oral veterinary antibiotic, especially in poultry production farms. As a result, FTD, a form of carcinogen, might easily enter people via the food chain, leading to fatal cancers. As a result, it is critical to develop a quick and efficient approach for detecting FTD at extremely low concentrations. Considering the aforementioned purpose, pamoic acid (PA) capped gold nanoparticles (PA@AuNPs) were synthesized in spherical morphology (size 10-15 nm) using the method of chemical reduction and used as a fluorescent probe to detect FTD. The interaction between PA@AuNPs and FTD was validated by UV-vis, XRD, and FTIR methods. Microscopic images (FESEM and HRTEM) show that PA@AuNPs have varying morphologies including rod, triangle, hexagonal, and pentagonal, and average sizes of 20-50 nm after sensing FTD. The average surface roughness of PA@AuNPs was determined to be 46.75 nm using the AFM technique. The addition of FTD (0 → 100 µM) quenched the fluorescence emission intensity of PA@AuNPs at 436 nm (λ ex 353 nm) by 4-fold. This static quenching was confirmed by the formation of a ground state complex, PA@AuNPs·FTD, between AuNPs and FTD using fluorescence lifetime analysis. The presence of an isosbestic point at 412 nm in the UV-visible titration, as well as FTIR data, further demonstrated the existence of this ground state complex. PA@AuNPs revealed high sensitivity (LoD = 9.78 nM; K a = 1.0615 × 102 M-1) to FTD in water, resulting in a decrease in predicted quantum yield (Φ F) from 3.36% to 0.35%. To establish PA@AuNPs as a first-generation fluorescence probe for real samples, FTD in blood serum was measured (LoD = 6.07 nM; K a = 1.0595 × 102 M-1). The non-toxic cytotoxicity and bioimaging in live zebrafish broadened the practical uses of PA@AuNPs. Furthermore, the surface interactions between PA@AuNPs and FTD were studied theoretically using time-dependent density functional theory (TD-DFT) at the B3LYP/6-31G(d,p) level of theory to support the findings from the experiment.

Preparation of self-preserving personal care cosmetic products using multifunctional ingredients and other cosmetic ingredients.

The development of self-preserving personal care cosmetics represents a significant advancement in the cosmetics industry, offering safer and more natural alternatives to consumers. This study focused on the preparation of such formulations using multifunctional ingredients along with other cosmetic components. Five unique multifunctional ingredients (MFIs) were identified based on their antimicrobial properties: sodium coco PG-dimonium chloride phosphate, ricinoleic acid, palmitoleic acid, raspberry ketone, and sorbitan caprylate. Through meticulous experimentation, 150 combinations of MFIs were prepared and tested to understand their synergistic actions. From these trials, three synergistic antimicrobial compositions were determined: sodium coco PG-dimonium chloride phosphate: ricinoleic acid: raspberry ketone in the ratios 1:6.3:6.3 and 1:6.3:15.7. Sodium coco PG-dimonium chloride phosphate: palmitoleic acid: sorbitan caprylate at a ratio of 1:12.5:37.5. These synergistic compositions exhibited enhanced antimicrobial efficacy compared with their individual components, as evidenced by their lower Minimum Inhibitory Concentration values. Incorporating these formulations into three distinct personal care cosmetic products, including a color protection shampoo, body wash shower gel, and skin-lightening cream, the study further validated their effectiveness. A Preservation Challenge Test study revealed that all three antimicrobial compositions successfully preserved the cosmetic formulations for up to 28 days. This method of product preservation not only ensures consumer safety and stability but also reduces the need for potentially conventional preservatives. In conclusion, the appropriate use of multifunctional ingredients in combination with meticulous formulation techniques has led to the successful development of self-preserving personal care cosmetics. These formulations offer a promising avenue for the cosmetic industry, catering to the rising demand for natural, effective, and consumer-friendly cosmetic products.

Genome and transcriptome based comparative analysis of Tilletia indica to decipher the causal genes for pathogenicity of Karnal bunt in wheat.

Tilletia indica Mitra causes Karnal bunt (KB) in wheat by pathogenic dikaryophase. The present study is the first to provide the draft genomes of the dikaryon (PSWKBGD-3) and its two monosporidial lines (PSWKBGH-1 and 2) using Illumina and PacBio reads, their annotation and the comparative analyses among the three genomes by extracting polymorphic SSR markers. The trancriptome from infected wheat grains of the susceptible wheat cultivar WL711 at 24 h, 48h, and 7d after inoculation of PSWKBGH-1, 2 and PSWKBGD-3 were also isolated. Further, two transcriptome analyses were performed utilizing T. indica transcriptome to extract dikaryon genes responsible for pathogenesis, and wheat transcriptome to extract wheat genes affected by dikaryon involved in plant-pathogen interaction during progression of KB in wheat. A total of 54, 529, and 87 genes at 24hai, 48hai, and 7dai, respectively were upregulated in dikaryon stage while 21, 35, and 134 genes of T. indica at 24hai, 48hai, and 7dai, respectively, were activated only in dikaryon stage. While, a total of 23, 17, and 52 wheat genes at 24hai, 48hai, and 7dai, respectively were upregulated due to the presence of dikaryon stage only. The results obtained during this study have been compiled in a web resource called TiGeR ( http://backlin.cabgrid.res.in/tiger/ ), which is the first genomic resource for T. indica cataloguing genes, genomic and polymorphic SSRs of the three T. indica lines, wheat and T. indica DEGs as well as wheat genes affected by T. indica dikaryon along with the pathogenecity related proteins of T. indica dikaryon during incidence of KB at different time points. The present study would be helpful to understand the role of dikaryon in plant-pathogen interaction during progression of KB, which would be helpful to manage KB in wheat, and to develop KB-resistant wheat varieties.

Genome-wide identification and expression analysis of Hsp70 family genes in Cassava (Manihot esculenta Crantz).

Hsp70 proteins function as molecular chaperones, regulating various cellular processes in plants. In this study, a genome-wide analysis led to the identification of 22 Hsp70 (MeHsp70) genes in cassava. Phylogenetic relationship studies with other Malpighiales genomes (Populus trichocarpa, Ricinus communis and Salix purpurea) classified MeHsp70 proteins into eight groups (Ia, Ib, Ic, Id, Ie, If, IIa and IIb). Promoter analysis of MeHsp70 genes revealed the presence of tissue-specific, light, biotic and abiotic stress-responsive cis-regulatory elements showing their functional importance in cassava. Meta-analysis of publically available RNA-seq transcriptome datasets showed constitutive, tissue-specific, biotic and abiotic stress-specific expression patterns among MeHsp70s in cassava. Among 22 Hsp70, six MeHsp70s viz., MecHsp70-3, MecHsp70-6, MeBiP-1, MeBiP-2, MeBiP-3 and MecpHsp70-2 displayed constitutive expression, while three MecHsp70s were induced under both drought and cold stress conditions. Five MeHsp70s, MecHsp70-7, MecHsp70-11, MecHsp70-12, MecHsp70-13, and MecHsp70-14 were induced under drought stress conditions. We predicted that 19 MeHsp70 genes are under the regulation of 24 miRNAs. This comprehensive genome-wide analysis of the Hsp70 gene family in cassava provided valuable insights into their functional roles and identified various potential Hsp70 genes associated with stress tolerance and adaptation to environmental stimuli. Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-023-03760-3.

Nitrogen use efficiency-a key to enhance crop productivity under a changing climate.

Nitrogen (N) is an essential element required for the growth and development of all plants. On a global scale, N is agriculture's most widely used fertilizer nutrient. Studies have shown that crops use only 50% of the applied N effectively, while the rest is lost through various pathways to the surrounding environment. Furthermore, lost N negatively impacts the farmer's return on investment and pollutes the water, soil, and air. Therefore, enhancing nitrogen use efficiency (NUE) is critical in crop improvement programs and agronomic management systems. The major processes responsible for low N use are the volatilization, surface runoff, leaching, and denitrification of N. Improving NUE through agronomic management practices and high-throughput technologies would reduce the need for intensive N application and minimize the negative impact of N on the environment. The harmonization of agronomic, genetic, and biotechnological tools will improve the efficiency of N assimilation in crops and align agricultural systems with global needs to protect environmental functions and resources. Therefore, this review summarizes the literature on nitrogen loss, factors affecting NUE, and agronomic and genetic approaches for improving NUE in various crops and proposes a pathway to bring together agronomic and environmental needs.

Genome wide analysis of BREVIS RADIX gene family from wheat (Triticum aestivum): A conserved gene family differentially regulated by hormones and abiotic stresses.

BREVIS RADIX is a plant specific gene family with unique protein-protein interaction domain. It regulates developmental processes viz. root elongation and tiller angle which are pertinent for crop improvement. In the present study, five BRX family genes were identified in wheat genome and clustered into five sub-groups. Phylogenetic and synteny analyses revealed evolutionary conservation among BRX proteins from monocot species. Expression analyses showed abundance of TaBRXL1 transcripts in vegetative and reproductive tissues except flag leaf. TaBRXL2, TaBRXL3 and TaBRXL4 showed differential, tissue specific and lower level expression as compared to TaBRXL1. TaBRXL5-A expressed exclusively in stamens. TaBRXL1 was upregulated under biotic stresses while TaBRXL2 expression was enhanced under abiotic stresses. TaBRXL2 and TaBRXL3 were upregulated by ABA and IAA in roots. In shoot, TaBRXL2 was upregulated by ABA while TaBRXL3 and TaBRXL4 were upregulated by IAA. Expression levels, tissue specificity and response time under different conditions suggest distinct as well as overlapping functions of TaBRX genes. This was also evident from global co-expression network of these genes. Further, TaBRX proteins exhibited homotypic and heterotypic interactions which corroborated with the role of BRX domain in protein-protein interaction. This study provides leads for functional characterization of TaBRX genes.

Status of Urinary shedders of Leptospires among cattle in Tamilnadu: Implications on zoonosis.

Bovine leptospirosis causes jaundice, mastitis, infertility, abortion, and death of the animal. This research aimed to study the status of urinary shedders of pathogenic Leptospira among the cattle population and identify the infecting serogroup circulating in this region. A total of 305 blood and 305 urine samples were collected from organized farms (n = 44), individually housed animals (n = 81) and animals from the slaughterhouse (n = 180). Microscopic agglutination test was carried out to detect anti­leptospiral antibodies. Dark­field microscopic examination and culture of urine were done to detect and isolate the Leptospira. The isolated Leptospira were identified by cross­agglutination test and gene sequencing. PCR and real­time PCR were carried out to detect leptospiral genomic DNA in urine samples to detect the shedders. The anti­leptospiral antibodies were detected in 6.2% of animals. The Leptospira genomic DNA was detected in 9.2% (28 of 305) of urine samples. Of the 28 Leptospira positive urine samples, 39.2% were from animals with clinical signs suggestive of leptospirosis and 60.8% Leptospira positive samples were from slaughterhouse animals. The Leptospira isolated were identified as Leptospira interrogans serogroup Sejroe and Hebdomadis. The present study demonstrates the need to include leptospirosis in cattle health surveillance programmes to prevent leptospirosis by vaccination, preventing renal carriage.

A Computational Perspective on the Chemical Reaction of HFO-1234zc with the OH Radical in the Gas Phase and in the Presence of Mineral Dust.

The gas phase and heterogeneous reaction on mineral dust aerosols of trace gases could significantly affect the tropospheric oxidation capacity and aerosol composition of the atmosphere. In this work, the OH radical-initiated oxidation of a hydrofluoroolefin, HFO-1234zc, and subsequent reaction of favorable intermediates with other reactive species, such as O2, HO2, and NOx (x = 1-2) radicals, were studied, and the role of mineral dust in the form of silicate clusters on the reaction mechanism and rate constant was studied. In the gas phase, OH radical addition to HFO-1234zc is kinetically more favorable than the H-atom abstraction reaction. The calculated reaction energy barrier and thermochemical parameters show that both the initial reactions are more feasible on silicate clusters. Thus, silicates can act as chemical sinks for trapping of hydrofluoroolefins (HFOs). It is found that both gas-phase and heterogeneous reactions are responsible for the transformation of HFOs into fluorinated compounds in the atmosphere. Further, the results show that the ozone creation potential of HFO-1234zc is low, and few of the products are harmful to aquatic organisms. This study provides new insights on the formation of toxic pollutants from the oxidation of HFO-1234zc, which may have significant implications in the troposphere.

Molecular evidence of porcine circovirus 3 infection in swine: first report in southern India.

The present study examined 434 field samples including serum (n = 273), swabs from natural orifices (n = 52) and postmortem tissue samples (n = 109) from both suspected and asymptomatic swine from Andhra Pradesh, Karnataka, Kerala, Pondicherry, Tamil Nadu, and Telangana states in southern India. All the samples were processed for molecular screening of PCV3 by specific PCR assay. Overall molecular positivity rate of PCV3 was found to be 0.7% in southern India with one sample positive from each state of Tamil Nadu, Kerala and Telangana. All the three PCR positive PCV3 samples are detected from reproductive failures and were processed and propagated in PK15 cell line for virus isolation. Out of 3 samples processed, one (INDKL9PK76) PCV3 isolate could be obtained in this study and it was confirmed by specific PCR at third and fifth passage levels. Sequencing of PCV3 positive PCR amplicon (INDKL9PK76) revealed 1004 nucleotides and BLAST analysis confirmed partial sequence of the PCV3 genome. The aligned contig sequence was submitted to GenBank under the accession number of MW627201. PCV3 sequence in this study revealed 99% homology with PCV3 isolates from Europe and China. Phylogentic analysis of the PCV3 isolate-INDKL9PK76 sequence along with established PCV3 genotypes revealed clustering within PCV3 genotypes. Characterization of PCV3 (INDKL9PK76) isolate based on deduced amino acid composition of PCV3-capsid protein revealed "A" (alanine) and "R" (arginine) at 24th and 27th residues respectively confirming the incidence of PCV3a genotype. This study evidences PCV3 associated reproductive failure in domestic pigs for the first time in southern India.

Isolation and genetic analysis of Porcine circovirus 2 in southern India evidences high circulation of Porcine circovirus 2d genotype.

BACKGROUND: Porcine circovirus 2 is globally noted swine pathogen with multiple genotypes associated with vast clinical and subclinical outcomes. This study aimed to isolate and characterize PCV2 genotypes circulating in southern states of India. METHODS AND RESULTS: A total of 434 field samples comprising of serum (n = 273), tissues (n = 109) and swabs (n = 52) collected from swine during 2019 to 2021 from southern states of India were screened for PCV2 by specific polymerase chain reaction (PCR) assay. Molecular prevalence of PCV2 in southern India was found to be 12.21% (n = 53). All the 53 PCV2 positive samples were further subjected to the PCR assay with designed primers targeting full length amplification of ORF2 gene of PCV2 for molecular characterization. Randomly 32 positive samples by full length PCV2-ORF2 gene PCR were sequenced for genotyping. Signature motif and phylogenetic analysis of 32 PCV2 sequences revealed 62.5% (n = 20) prevalence of PCV2d genotype followed by 21.8% (n = 7) of PCV2h or PCV2-IM1 and 15.6% (n = 5) of PCV2b genotypes. Twenty five PCR positive field samples were subjected for virus isolation in PK15 cells and characterized. Out of 25 samples processed 5 (20%) PCV2 isolates obtained in this study were confirmed by PCR and immune fluorescence assay. Molecular characterization of PK15 adapted five PCV2 isolates confirmed circulation of PCV2d, PCV2h and PCV2b genotypes in pigs under field conditions in southern India. CONCLUSIONS: Isolation and molecular epidemiological study of PCV2 in southern states of India evidences high circulation of PCV2d genotypes in field conditions in comparison to other genotypes.

Extraction of Microcrystalline Cellulose and Silica from Agriculture Waste and Its Application in Synthesis of Wheat Gluten and Fish Scales Derived Bioplastic.

Plastics play a significant part in human life and the world we live in. The use of plastics results in detrimental effects on the natural world, which compels us to look for viable replacements. As a result of their enhanced capacity to biodegrade, bioplastics are becoming increasingly important materials. In recent years, there has been a rapid ascent in the utilization of biopolymers in various applications. The objective of this research is to investigate the impact that silica obtained from rice hull ash (RHA) and microcrystalline cellulose (MCC) obtained from groundnut husk have on the properties of bioplastic obtained from wheat gluten and fish scales. The usage of fish scales has been shown to have a positive effect on weight reduction and debasement rates. Microcrystalline cellulose (MCC) is utilized in a wide range of concentrations, and the influence of MCC on bioplastic is researched. The biodegradability tests of bioplastic revealed that the plastic lost 35% of its weight in just 14 days. The experiments that were done to evaluate the chemical stability and tensile strength of the bioplastic indicated that the MCC content has a significant effect in improving the characteristics of the material.

Tetrathiafulvalene Derivatives as Hole-Transporting Materials in Perovskite Solar Cell.

Over a couple of decades perovskite solar cells have become a highly promising photovoltaic technology. Choosing a dopant-free Hole-Transporting Material (HTM) that offers protection to a perovskite layer from oxidation is one of the viable strategies while addressing the stability of perovskite solar cell. In this line of interest, tetrathiafulvale (TTF) derivatives have shown promise in the past. However, studies that focus on small-molecule TTF derivatives as potential HTM options are scarce. The present study is an attempt to explore the applicability of a few TTF derivatives as HTM in a perovskite solar cell. Here four TTF derivatives, namely, TTF-1 (experimentally reported in a previous study), TTF-2, DBTTF1, and TMTSF1, were studied through electronic structure calculations. The properties concerning HTM, such as impact of adsorption on molecular structure, absorption spectra, distribution of frontier molecular orbitals, interaction energy between TTF derivative and MAPbI3 surface, and charge transfer at an interface, were analyzed. Results show that TTF-2 has the expected energy-level alignment, transparency in the visible range of solar spectrum, and good charge-injection ability at the interface with a perovskite layer. Hence, TTF-2 could be a potential hole-transporting material for a perovskite solar cell, and it can perform better than TTF-1.

Lateral flow assay for rapid serodiagnosis of bovine leptospirosis.

Background: Leptospirosis is considered to be an economically important disease in bovine. The disease burden is not appropriately monitored due to cumbersome serological tests that could be performed only in established laboratories. This warrants the development of a field level rapid diagnostic test. Aims: The study aimed to develop a lateral flow assay (LFA)-based pen-side diagnostic test to detect antibodies to Leptospira. Methods: LFA strip was prepared with the heat extracted antigen from L. interrogans serovar Pomona. To assess the performance of the developed LFA, a total of 300 bovine serum samples with their clinical histories were used and the initial screening for Leptospira antibodies was performed by the standard microscopic agglutination test (MAT). The sensitivity, specificity, and agreement (kappa value) were calculated between developed LFA and MAT. The stability of LFA was evaluated on days 30, 60, 90, and 120. Results: Out of 300 samples tested, 225 were positive, and 75 were negative on MAT and 208 were positive, and 92 were negative on LFA. The developed LFA had a sensitivity of 90.7% and a specificity of 94.7%. The results of the assay were substantially in agreement with MAT, with a kappa value of 0.79. The LFA strips were stable for 120 days at 4°C. Conclusion: A Lateral flow assay-based rapid pen-side test was developed and its utility to diagnose bovine leptospirosis was evaluated.

Molecular detection of porcine parvovirus 1-associated reproductive failure in southern India.

This study used 56 aborted and stillborn fetuses from organized swine farms in Tamil Nadu and Kerala, southern states of India. All samples were screened by using a PCR assay that targets the NS1 gene for PPV. Furthermore, the PCR positive samples were subjected to amplification of the VP2 gene of PPV1 with designed primers and sequenced for further study. The PCR screening of 56 samples found that 14.3% (n = 8) were positive for PPV genome. According to VP2 gene-based PCR for PPV1, 897 bp specific amplicons were detected in all eight of the samples. Two of the eight positive samples (L17 and T5) were sequenced and annotated randomly. The BLAST analysis of contig sequence INDTNCHN-T5 revealed 100% sequence homology with Chinese PPV1genome, whereas sequence from INDTNCHN-L17 revealed 99.43% sequence homology with Spain, Chinese, and German. PPV1 sequences and both the sequences INDTNCHN-T5 and INDTNCHN-L17 were submitted to the GenBank under the accession numbers MW822566 and MW822567 respectively. A phylogenetic analysis of the sequences in this study revealed specific grouping along with PPV1 strains in cluster E. Amino acid analysis of both isolated sequences in addition to the reference sequence from PPV1 showed variations in position 215 (I to T) in both the isolates, variation at position 228 (Q to E) in T5 isolate and variations at position 59 (L to M) and 314 (K to E) in L17 isolate. This study represents the first report of PPV1 cluster E in Tamil Nadu, southern India.

Bio-energy generation and treatment of tannery effluent using microbial fuel cell.

In this study, Graphite Particle (GP) and Carbon Cloth (CC) are employed as anode electrodes to study both bio-energy generation, and decrease of Chemical Oxygen Demand (COD) simultaneously using tannery effluent. The influence of electrodes distance (10 cm and 20 cm) on electricity production was evaluated. COD removal level of GP (75%) and CC (60%), maximum power outputs for 10 cm distance (600 ± 5 mW m-2) & (500 ± 10 mW m-2) and for 20 cm distance (520 ± 5 mW m-2) and also (430 ± 20 mW m-2) GP and CC were noted correspondingly. The outcomes of different parameters of MFC namely pH, conductivity, COD concentration, membrane thickness and size of bio-energy generation from tannery effluent in the MFC were investigated. The experimental results reveal that electrode provides highest power output with 10 cm distance between anode and cathode chamber. As a result, GP electrode is gradually viable, biocompatible, effective and adaptable for field application in MFC. The GP electrode has high potential for more power output, when compared to the CC electrode. The MFC system performance was improved with increasing effluent COD concentration (2340-4720 ppm), anolyte conductivity (1.6-8.1 mS cm-1) and membrane area (9-20 cm2). The system working with conductivity of 8.1 mS cm-1 and its effluent COD concentration of 4720 ppm generated the maximum peak power density of 44.69 mW m-2 with respective current density of 109 mA m-2. The findings thus show that considerable power production and effluent treatment can be achieved by MFC.

Modified fullerenes as acceptors in bulk heterojunction organic solar cells - a theoretical study.

In the present study, electronic structure calculations were used to provide strategies for designing poly(3-hexylthiophene) (P3HT)-fullerene-derivative-based donor-acceptor materials for use in high-efficiency bulk heterojunction organic solar cells (BHJ OSCs). The work systematically analyses the impact of electron-donating and -withdrawing substituents on the opto-electronic properties of the fullerene structures. Parameters relating to the absorption spectra, orbital distributions, and energy ordering of the frontier molecular orbitals (FMO), the interactions between P3HT and the fullerene derivatives, and charge transfer across the interface were investigated. We found that substitution with the electron-withdrawing group NO2 enhances the electronic coupling between the fullerene and P3HT; however, it reduces the open-circuit voltage (VOC) of the OSC through lowering the LUMO energy level. Furthermore, the results show that substitution with an electron-withdrawing group (NO2) and electron-donating group (OCH3) can improve the power conversion efficiency (PCE) of the OSC, since this slightly improves the photon absorption abilities and charge transfer coupling at the interface without overly compromising VOC relative to PC61BM. Our study shows that alkyl chain modification in the PC61BM acceptor is a promising strategy for improving the performances of OSCs.

Mechanism, Kinetics, and Ecotoxicity Assessment of ·OH-Initiated Oxidation Reactions of Sulfoxaflor.

The ·OH-initiated reaction mechanism and kinetics of sulfoxaflor were investigated by using electronic structure calculations. The possible hydrogen atom and cyano group abstraction reaction pathways were studied, and the calculated thermochemical parameters show that the hydrogen atom abstraction from the C7 carbon atom is the more favorable reaction pathway. The subsequent reactions for the favorable intermediate (I4) with other atmospheric reactive species, such as O2, H2O, HO2·, and NOx· (x = 1, 2), were studied in detail. The products identified from the subsequent reactions could contribute to secondary organic aerosol (SOA) formation in the atmosphere. The intermediates and products formed from the initial and subsequent reactions are equally as toxic as the parent sulfoxaflor. At 298 K, the rate constant calculated for the formation of the favorable intermediate I4 is 2.54 × 10-12 cm3 molecule-1 s-1, which shows that the lifetime of sulfoxaflor is 54 h. The excited-state calculation performed through time-dependent density functional theory shows that the photolysis of the title molecule is unlikely in the atmosphere. The global warming potentials (GWPs) for different time horizons, photochemical ozone creation potential (POCP), and ecotoxicity analysis were also studied for the insecticide sulfoxaflor.

Charge Transport and Optical Absorption Properties of Dibenzocoronene Tetracarboxdiimide Based Liquid Crystalline Molecules: A Theoretical Study.

Structure, optical absorption, and charge transport properties of dibenzocoronene tetracarboxdiimide (DCDI) based molecules were studied using electronic structure calculations. Based on the optimized neutral, cationic, and anionic geometries the ionized state properties, such as ionization potential, electron affinity, hole extraction potential, electron extraction potentials, and reorganization energy, were calculated. On the basis of the ground state geometry of the studied molecules, the absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method at the PBE0/def-TZVP level of theory. It has been observed that the substitution of different functional groups significantly alters the absorption spectra of DCDI. The methoxy- (OCH3-) substituted DCDI molecule has a maximum absorption wavelength of 529 nm. The charge transport parameters, such as the charge transfer integral, spatial overlap integral, and the site energy, are calculated directly from the Kohn-Sham matrix elements. The reorganization energy for the presence of excess positive and negative charges and the charge transfer rate calculated from Marcus' theory were used to find the mobility of charge carriers. The computed results show that the mobility of charge carriers is strongly influenced by the functional groups present on the DCDI molecule. The effect of intermolecular structural fluctuations on charge transport properties was studied through molecular dynamics and Monte Carlo simulations based on the polaron hopping mechanism. The calculated charge carrier mobility shows that the cyano- (CN-) substituted DCDI molecules are having n-type semiconducting property while, methoxy- (OCH3-) and thiol- (SH-) substituted DCDI molecules exhibit ambipolar semiconducting properties.

Enhanced throughput of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) real-time RT-PCR panel by assay multiplexing and specimen pooling.

A multiplex real-time reverse transcriptase-polymerase chain reaction (rRT-PCR) assay for detection of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was developed based on the same primer and probe sequences of an existing U.S. CDC Emergency Use authorized test panel, targeting SARS-CoV-2 N1, N2 and human RNase P genes in singleplex. Both singleplex and multiplex assays demonstrated linear dynamic ranges of 8 orders of magnitude and analytical limits of detection of 5 RNA transcript copies/reaction. Both assays showed 100 % agreement with 364 previously characterized clinical specimens (146 positive and 218 negative) for detection of SARS-CoV-2 RNA. To further increase testing throughput, 40 positive and 20 negative four-specimen pools were tested by the multiplex assay and showed 97.75 % and 100 % congruence with individual specimen tests, respectively. rRT-PCR assay multiplexing and sample pooling, individually or in combination, can substantially increase throughput of SARS-CoV-2 testing.