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In recent times, unusual ocean events have sparked curiosity and concern. From the surfacing of the so-called “doomsday” oarfish and a lifeless anglerfish, to mass fish appearances in Kerala and a staggering 6.41 lakh olive ridley sea turtles washing up on Odisha’s shores, these events raise questions about our changing marine environment. Some scientists even suggest that fluctuating sea temperatures over recent years might be playing a part in these occurrences.

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Oarfish: The Deep-Sea Doomsday Fish

Oarfish (Regalecus glesne) are legendary for their enormous, ribbon-like bodies that can exceed 11 meters in length. These elusive deep-sea dwellers typically inhabit the dark depths, sometimes hundreds of meters below the surface. When an oarfish is found washed ashore or floating lifelessly at sea, it has often been seen as an ominous sign by coastal communities. However, marine experts believe that such events are more likely linked to natural causes—such as disease, injury, or environmental disturbances—than to any impending disaster.

Vulnerabilities:

• Temperature Sensitivity: Being adapted to the stable conditions of deep water, oarfish may struggle when sudden changes in temperature occur, which can disrupt their metabolism and behavior.
• Habitat Disturbance: Pollution and other environmental stressors can impact the deep-sea ecosystems where oarfish thrive.

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Anglerfish: The Luminous Lure from the Abyss

Anglerfish are another marvel of the deep, renowned for the bioluminescent lure that dangles from their heads. This specialized adaptation helps them attract prey in the pitch-black depths of the ocean. The rare occurrence of a dead anglerfish surfacing can signal that these creatures, too, are affected by changes in their environment.

Vulnerabilities:

• Pressure and Temperature Changes: Adapted to high-pressure, low-temperature environments, anglerfish become highly vulnerable when exposed to the drastically different conditions at the surface.
• Environmental Disruption: Shifts in water temperature—possibly due to climate change—can disturb their natural habitat, affecting their ability to hunt and reproduce.

Mass Fish Appearances in Kerala

Reports of large numbers of fish appearing along Kerala’s coastal waters have raised alarms and speculations. Although mass appearances can sometimes be a natural phenomenon, they may also indicate underlying environmental stress. Industrial discharge, pollution, or sudden changes in water temperature can disturb aquatic ecosystems, leading to unusual behavioral patterns among fish.

Vulnerabilities:

• Pollution: Contaminants and industrial effluents reduce oxygen levels in the water, directly impacting fish health.
• Temperature Fluctuations: As with many marine species, fish are sensitive to changes in water temperature, which can affect their distribution and survival.

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Olive Ridley Sea Turtles: A Coastal Spectacle in Odisha

Odisha’s beaches have witnessed the gathering of an astounding approximate count of 6.41 lakh olive ridley sea turtles. While mass nesting events—known as arribadas—are natural for these turtles, environmental factors could be influencing these occurrences or their subsequent survival rates.

Vulnerabilities:

• Temperature-Dependent Sex Determination: The sex of hatchlings is determined by the incubation temperature, meaning that fluctuating sea and beach temperatures can skew population ratios.
• Bycatch and Pollution: These turtles face risks from fishing practices (such as entanglement in nets) and the ingestion of marine debris, both of which can lead to injury or death.
• Habitat Loss: Coastal development and erosion can diminish nesting habitats, threatening future generations.

Environmental Concerns: The Role of Fluctuating Sea Temperatures

A common thread running through these events is the potential impact of changing sea temperatures. Scientists have noted that over recent years, variations in ocean temperature—driven by climate change and other environmental factors—can disturb deep-sea ecosystems. These fluctuations may contribute to:

• Stress on Deep-Sea Life: Sudden temperature shifts can disorient or physically stress species like oarfish and anglerfish, making them more vulnerable to illness or environmental hazards.
• Altered Migratory and Nesting Patterns: For species such as fish and sea turtles, even minor changes in temperature can have significant impacts on breeding, feeding, and migratory behaviors.
• Increased Susceptibility to Pollution: Warmer waters can exacerbate the effects of pollution, further degrading the delicate balance of marine ecosystems.

Conclusion

While the sight of a dead oarfish or anglerfish might stir up superstitions about impending disasters, these events are more accurately seen as signals of environmental stress. The mass appearances of marine life—from Kerala’s fish to Odisha’s olive ridley turtles—highlight the pressing need for ongoing scientific research and proactive conservation measures. As sea temperatures continue to fluctuate, understanding and mitigating these impacts becomes essential to safeguarding our planet’s oceanic treasures.

This article is designed to spark thoughtful discussion about the link between environmental changes and marine life, encouraging further exploration and action towards preserving our oceans.

-Team Yuva Aayeg

Mayank

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 What is the news ? About 2 weeks ago , one of the most popular show of you tube known as INDIA'S GOT  LATENT SHOW has been shut down and the members of these show were taken in the detention of police . Due to their arrest the whole society of bharat has been divided in two parts .

How the controversy started ?  The show which was popularly known as INDIA'S GOT LATENT  was inspired by the international Got Talent franchise and Kill Tony, featured a wide variety of acts, including singing, dancing, magic, comedy and others. This show was hosted by Balraj singh and a famous comedian Samay Raina . In this show many contenders participated and the winner will get prize money on the basis of total number of ticket sold in that show . Everybody was free to speak anything (abusive or non abusive words , vulgar comment on each other and also on parents etc. ) . Many talented persons also participated in this show . But in the 12^th (last episode ) , which was chaired by Samay Raina,  Apoorva Makheeja, Asheesh Chanchlani, Ranveer Allahabadia and Balraj …. Many vulgar comments were passed by Ranveer as well as Apoorva which offended many peoples. They started opposing the vulgarity of this show and many FIRs were filed by many social media influencers. Due to huge pressure by opposition as well as party members, the Phadanvis government issued a notice to all the four judges to come and give clarification about the matter and present their opinions.  Last week Supreme court has also said that the comments passed by these you tubers will badly effect the society . Also the passports of these influencers has been taken by the government .

The division of society on this issue :

Indian society has been divided into two parts. Those who oppose this show say that the influencers are deviating the minds of minors and parents. Their statements can cause a huge decline in the mindset of young people. They are not following any code of conduct. That’s why this show must be suspended.

Another part of society are opposing the government. All the social media influencers including comedians and also of printing media are standing against the suspension of this show. They are saying that why should we take their statements as a serious note. We must see this show as an entertainment show not as a show which inspires anyone. The statements given by them are scripted and they do a lot of work on it , so we must respect their hardworking.

My opinion/Conclusion: Generally,  I don’t like to give opinions on these issues but according to me …. If the government is taking action on their statements I am with them . But a question should be asked to government that everything is in your hand then why should you not stop all these type of show for Indians.  Why are you targeting these influencers only? Why you didn’t ban on the pornographic content ? Why you have not stopped the Orchestra of Bihar which is totally based on vulgarity?

There are many questions to be asked from the peoples who are opposing it that they are very pious is their thoughts? Are they very sensitive so that vulgar comment of social media has badly disrupted their mind ? Does they watch the nudity on social media or not ? I believe that there will be silence in that zone .

And my question to those people also who are supporting the show members . Dear so called mature peoples if you child do such things (said by Ranveer ) will you support him or scold him ? I’d your child will openly abuse anyone or to you did you have courage to bear it? Will you reward him or punish?

Our society is trapped in many pros and cons but firstly we must have remove our impurities of mind then we have a right to comment anyone. We must have open to everyone but not in vulgarity but in sincerity , honesty and truthfulness.  We must have to deny these shows or talks which disturbs our society …….

-Team Yuva Aayeg

Shashwat

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Computational methods such as Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) models are used to predict a molecule's physicochemical characteristics or biological activity based on its chemical structure. Toxicology, materials science, pharmaceutical chemistry, and environmental science all make extensive use of these models to speed up the identification and refinement of novel compounds.

100.1) Fundamentals of QSAR/QSPR Models

The structural characteristics of chemical substances and their biological functions, such as toxicity, effectiveness, or receptor binding affinity, are mathematically related in QSAR models. Likewise, QSPR models establish a relationship between molecular structure and physicochemical characteristics such as partition coefficient, boiling point, or solubility. The idea that molecular structure determines molecular behavior is shared by QSAR and QSPR.

100.2) Development

1. Data Collection: From experimental or literary sources, a dataset of chemical structures and the actions or characteristics that go along with them is compiled.

2. Descriptor Calculation: molecule descriptors, which describe attributes including atomic composition, topology, electronic distribution, and molecule form, are numerical values obtained from the chemical structure.

3. Feature Selection: To lower dimensionality and enhance model interpretability, pertinent descriptors are chosen by statistical or machine-learning methods.

4. Model Construction: Regression analysis, neural networks, support vector machines, and other statistical or machine-learning techniques are used to construct mathematical models.

5. Model Validation: Both internal and external validation methods, including cross-validation and test datasets, are used to assess the model's predictive accuracy.

6. Model Application: The model can be used to forecast the characteristics or actions of untested drugs after it has been validated.

100.3) Approaches

1) 2D-QSAR: Makes use of two-dimensional molecular descriptors, including molecular fingerprints and connectivity indices.

2) Three-dimensional structural characteristics, such as molecule conformation and electrostatic potential fields, are incorporated into 3D-QSAR.

3) Machine Learning-Based QSAR/QSPR: To improve prediction accuracy, this approach uses sophisticated algorithms such as random forests, decision trees, and deep learning.

100.4) Applications

1) Drug Discovery: QSAR models aid in the creation of new drug candidates with decreased toxicity and maximized activity.

2) Toxicology: Reduces the need for animal testing by forecasting a chemical's possible toxicity.

3) Environmental Science: Evaluate the impact and fate of chemical contaminants in the environment.

4) Designing novel materials with desired physicochemical properties is made easier by Material Science.

100.5) Challenges

Despite their many benefits, QSAR/QSPR models have drawbacks, including a reliance on high-quality datasets, the potential for overfitting, and difficulties projecting predictions to compounds with different structural makeups. Future developments in big data, artificial intelligence, and molecular simulations will improve QSAR/QSPR models even more, increasing their accuracy and generalizability across a range of scientific fields.

100.6) Conclusion

Introduction:

        In an era where gender equality is gaining momentum across various fields, the Navika Sagar Parikrama 2 initiative stands as a beacon of women's empowerment and resilience. This remarkable expedition involves an all-women crew circumnavigating the globe, showcasing the strength, determination, and capabilities of women in the maritime domain. Building upon the success of the first Navika Sagar Parikrama, this second voyage aims to inspire and empower women worldwide.

Background:

     The Navika Sagar Parikrama initiative was first launched by the Indian Navy to promote maritime consciousness and encourage women to pursue careers in sailing. The inaugural expedition saw a team of six fearless women circumnavigate the globe on the INSV Tarini, covering over 21,600 nautical miles in 254 days. The success of this mission laid the foundation for Navika Sagar Parikrama 2, which aims to continue the legacy of breaking barriers and setting new benchmarks.

The Crew:

The heart and soul of Navika Sagar Parikrama 2 lie in its exceptional crew. Comprising two highly skilled and trained women officers from the Indian Navy, Lt Cdr Roopa A and Lt Cdr Dilna K, this team embodies courage, perseverance, and teamwork. Each member has undergone rigorous training and possesses a deep passion for sailing. Their journey is not just about navigating the seas but also about navigating through stereotypes and societal expectations.

The Journey:

   Navika Sagar Parikrama 2 involves a meticulously planned route that takes the crew across some of the most challenging waters on the planet. Starting from the Naval Ocean Sailing Node, INS Mandovi near Panaji, Goa, the voyage was flagged off on October 2, 2024. The journey covers the Atlantic, Pacific, and Indian Oceans, passing through the Cape of Good Hope and Cape Horn. The crew also achieved a significant milestone by crossing Point Nemo, the Oceanic Pole of Inaccessibility, on January 30, 2025.

Point Nemo, named after Jules Verne's fictional character Captain Nemo, is the farthest point from any landmass on Earth. Located in the South Pacific Ocean, it lies approximately 2,688 kilometers from the nearest landmasses: Ducie Island, Motu Nui (Easter Island), and Maher Island off the coast of Antarctica. This remote location is so isolated that the closest human presence is often aboard the International Space Station orbiting above. The waters around Point Nemo are known for their extreme remoteness and minimal marine life, making it a unique and challenging point to navigate. The journey is not without its challenges, including extreme weather conditions, navigation hurdles, and long stretches of solitude. However, each challenge presents an opportunity for the crew to demonstrate their resilience and skill.

Empowerment and Inspiration:

   One of the core objectives of Navika Sagar Parikrama 2 is to empower women and inspire future generations. By successfully completing this voyage, the crew sends a powerful message that women can achieve anything they set their minds to. Their journey serves as a source of inspiration for young girls and women, encouraging them to pursue their dreams, no matter how unconventional they may be.

Technological and Environmental Aspects:

   Navika Sagar Parikrama 2 is not just about human endurance; it also highlights the importance of technological advancements and environmental consciousness. The sailboat, INSV Tarini, is equipped with state-of-the-art navigation and communication systems, ensuring the safety and efficiency of the voyage. Additionally, the crew is committed to promoting sustainable practices, including minimizing plastic usage and studying marine ecosystems along their route.

Impact and Legacy:

    The impact of Navika Sagar Parikrama 2 extends far beyond the duration of the voyage. It challenges traditional gender roles and redefines what women can achieve in the maritime industry. The initiative's success will pave the way for more women to take up sailing and other unconventional careers, ultimately contributing to a more inclusive and diverse workforce.

Conclusion:

   "Sailing into History: The Remarkable Navika Sagar Parikrama 2" encapsulates a journey of courage, resilience, and empowerment. As the crew navigates through treacherous waters and defies societal norms, they leave an indelible mark on maritime history. This expedition is a testament to the boundless potential of women and a beacon of inspiration for future generations. The world watches in awe as these remarkable women sail into history.

-Team Yuva Aayeg

Praveen Kumar Maurya

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What is the news?   Recently, pune, a metropolitan city of Maharashtra,  saw a huge number of cases of GBS Syndrome.

Let’s know about this Syndrome in detail …

About the Syndrome: The GBS Syndrome stands for – Guillian Barre's Syndrome. The origin of this Syndrome is not clear. It is a rare neurological disorder. In this Syndrome , person's immune system attacks on their peripheral nerves which leads in weakening of muscles and in severe cases it may be the cause of paralysis.

In autoimmune condition , the body’s immune system attacks on its own cells . In the case of GBS , immune system destroys myelin sheath which is a fatty layer .

It generally occurs after viral infection or bacterial infection.  According to the world health organisation , infection with bacteria called CAMPYLOBACTER JEJUNI( causing a disease ….. gastroenteritis) is a major risk factor or the people having flu , viral infection from cytomegalovirus , epstein-barr virus and also the zika virus are also the major risk factors for GBS Syndrome.

The bacteria is generally found in contaminated food and also in the water.

This disease or Syndrome is more common in adults and males  . Generally the cases are 1 or 2 in 10000 peoples .

GBS may be life threatening when it affects the autonomic nervous system which controls the blood pressure and also the heart beat.

How is it treated? The most concerning part comes here when we know that that there is no any particular method by which this Syndrome can be cured.

But many people has been recovered after suffering via this syndrome treatment primarily include plasma exchange and intravenous immunoglobulin therapy.  In plasma exchange or plasmapheresis the plasma is ejected out , treated and then again it is injected in the body. This removes the antibodies from the plasma that are Atta king the nerves. Intravenous immunoglobulin therapy involves injecting the immunoglobulin , which are the proteins that body makes to identify the pathogens. This help decreases the immune system’s attack on nerves. Supportive treatment is also given and rehab including physical and occupational therapy may be required. But the recovery may take a long time.

Way forward: Since , the reason for this Syndrome is contaminated food and water , so we must have to keep these things away from our house. WHO has also said that GBS is life threatening.  People suffering from this disease may be monitored and cured as early as possible. If you experience sudden muscle that gets worsen in few days , contact immediately to doctor.

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Shashwat Tripathi

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 Mahakumbh, often referred to as the largest congregation of humanity, is not just a religious event but a profound cultural and spiritual phenomenon. Held every 12 years at four sacred locations in India—Prayagraj, Haridwar, Ujjain, and Nashik—this grand festival attracts millions of devotees, ascetics, saints, and tourists from around the world. The Mahakumbh is a unique blend of faith, tradition, and community spirit, making it an unparalleled experience.

Historical and Mythological Significance

The origins of the Mahakumbh can be traced back to ancient Indian scriptures and mythology. According to Hindu beliefs, the event is rooted in the legend of the Samudra Manthan (churning of the ocean). During this celestial event, the gods (Devas) and demons (Asuras) churned the ocean to obtain Amrit, the nectar of immortality. As the nectar was being carried to safety, a few drops fell at four locations—Prayagraj, Haridwar, Ujjain, and Nashik—sanctifying these places forever.

The term ‘Kumbh’ translates to a pot, symbolizing the pot of nectar. The Mahakumbh is celebrated at these sacred sites, with each location hosting the festival in a cyclic rotation.

                                                              Image Source

Spiritual Importance

The Mahakumbh is a once-in-a-lifetime opportunity for many devotees to cleanse their sins and attain Moksha (liberation). The act of taking a holy dip in the sacred rivers—the Ganga, Yamuna, Saraswati (Prayagraj), the Ganga (Haridwar), the Shipra (Ujjain), and the Godavari (Nashik)—is believed to purify one’s soul and grant spiritual merit.

For ascetics and sadhus, the Mahakumbh is a platform to showcase their spiritual practices, engage in discourses, and reconnect with their communities. It also serves as a meeting point for spiritual leaders and followers from different sects.

The Grand Scale

The sheer scale of the Mahakumbh is awe-inspiring. The event spans over several weeks, with key dates designated for Shahi Snan (royal baths). Millions of people, including international visitors, gather at the Kumbh to witness this divine spectacle.

Temporary cities with extensive infrastructure, including tents, medical facilities, sanitation, and security, are established to accommodate the influx of devotees. The coordination between government agencies, volunteers, and religious organizations showcases impeccable planning and unity.

Rituals and Celebrations

The Mahakumbh is marked by various rituals and activities:

1. Shahi Snan: The royal bath is the most significant ritual, led by Naga sadhus and other religious sects. They march to the river in grand processions, often accompanied by chants, music, and vibrant displays.

2. Yagyas and Pujas: Devotees participate in fire rituals and prayers to seek blessings and invoke divine energies.

3. Spiritual Discourses: Saints and gurus deliver enlightening sermons on spiritual and philosophical topics, attracting large audiences.

4. Cultural Events: The festival also features traditional music, dance, and art, showcasing India’s rich cultural heritage.

Significance in Modern Times

In today’s fast-paced world, the Mahakumbh serves as a reminder of India’s deep-rooted spiritual and cultural values. It offers an opportunity for people to pause, reflect, and reconnect with their inner selves. For many, it is also an occasion to experience the diversity and unity of Indian traditions.

Moreover, the Mahakumbh has gained global recognition as a UNESCO Intangible Cultural Heritage, drawing attention to its historical and cultural significance.

Conclusion

The Mahakumbh is more than just a festival; it is a celebration of life, faith, and humanity. It unites people from all walks of life, transcending barriers of caste, creed, and nationality. As the holy chants resonate and the sacred waters flow, the Mahakumbh continues to inspire awe and devotion, leaving an indelible mark on every participant’s soul. Truly, it is an event that embodies the spirit of ‘Vasudhaiva Kutumbakam’—the world is one family.


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Mayank

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96.1) Introduction

Organic photovoltaic cells (OPVs) are a scalable way of gathering solar energy that uses carbon-based materials to create electricity from sunlight via the photovoltaic effect. The potential advantages of OPVs over conventional silicon-based cells include lower cost, weight, flexibility, and large-area fabrication. Organic photovoltaic cells (OPVs) are a scalable way of gathering solar energy that uses carbon-based materials to create electricity from sunlight via the photovoltaic effect. The potential advantages of OPVs over conventional silicon-based cells include lower cost, weight, flexibility, and large-area fabrication. In an OPV cell's photoactive layer¹, an n-type absorbs electrons, and a p-type emits them. PC61BM and PC71BM Fullerenes were used as acceptor materials because of their high charge carrier capacity and electron affinity. Fullerenes have inherent restrictions, such as high synthesis costs, restricted electrical flexibility, and morphological instability due to heating. Non-fullerene acceptors (NFAs) are developed for practical reasons. Non-fullerene acceptors (NFAs) are developed for practical reasons. Perylene diimide (PDI), diketopyrrolopyrrole (DPP), and the A-D-A family² (Fig 1) have been the most successful and thoroughly researched NFAs. PCEs for PDI³, DPP, and A-D-A-based⁴ non-fullerene OPVs⁵ have been reported to be over 11%, 13%, and 19%, respectively. This review article focuses on compounds with high PCEs from three classes.

96.2) Discussion

PDI is a well-known and extensively researched NFA in OPVs due to its high electron affinity and mobility, variable energy levels, and excellent chemical, thermal, and photochemical stability. Tang and coworkers reported the first PDI-based acceptor in 1986, using bilayer heterojunction OPVs. Currently, the best PCE for PDI monomer-based OPV devices is 3.7% lower than fullerene-based OPVs. PDI's intrinsic planarity and intermolecular solid interactions lead to undesirable micrometer scale crystallinity. Large crystalline domains in the polymer blend restrict exciton splitting, resulting in decreased photocurrent and poor device performance. Investigations have concentrated on functionalizing the modifiable locations of the backbone to lower molecular crystallinity and generate better NFAs.

DPPs are a versatile dye that exhibits high absorption in the visible region and is photochemically stable. DPPs' high backbone planarity and strong intermolecular π-π stacking make them ideal for creating charge transfer systems. DPP⁶ molecules have strong electron affinity, high electron mobility, and low LUMO energy levels. DPP derivatives have been created and tested as NFAs for efficient OPV.

Using A-D-A acceptors has proven to be a very successful approach to NFAs. A-D-A-type NFAs have an electron-rich core (D) and two electron-deficient terminals (A). The D and A components can be adjusted independently to adjust the energy levels, bandgap, molecule packing, and other features. ITIC, the Zhan group reported that was one of the first examples of this type, and more recently, high-performing Y6⁷ are typical A-D-A type NFAs, with fused ladder-type arene as the backbone and electron-drawing units as the flanking arms. The planar skeletal structure⁸, organized π-π stacking, and improved optical absorption to the NIR range through the push-pull effect provide these molecules with high charge mobility. In order to create new A-D-A type NFAs, π-conjugated spacers, solvent-soluble sidechains⁹, electron-donating cores, and electron-drawing end groups must be made.

The A-D-A type structure of M3¹⁰ is made up of two 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene) malononitrile (IC-2F) end groups and a benzo [1,2-b:4,5 b’] bis(4-H-di-thieno[3,2-b:20,30-d] pyrrole) (BDTPT) core with four side chains branching to the p-conjugated central unit. To create the brominated compound C1, the end groups of the M3 acceptor are altered by replacing the IC-2F end group with the mono-brominated IC-Br (Fig 1). Compound C2 is then created by replacing the IC-Br with 3-ethyl rhodanine end groups (Fig 2). Solar cells made using the mono-brominated acceptor C1 and the conjugated polymer PM6 demonstrated power conversion efficiencies of up to 11.6%, whereas solar cells based on the latter NFA only had very low efficiencies. The normalized absorption spectra of C1, C2, and the reference molecule M3 are displayed in Fig. 3. The absorbance peaks' maxima in solution were discovered to be 603 nm, 742 nm, and 744 nm, respectively. The three peaks in the solid state were moved toward longer wavelengths, peaking at 779 nm for M3, 797 nm for C1, and 624 nm for C2 thin films. When comparing M3 and C1, the steeper absorption edge of C1 suggests that the clean C1 film's molecular packing is more ordered. The significantly steeper absorption edge of C1, when compared to M3^11,12, suggests that the pristine C1 film's molecular packing is more ordered.

Fig 1⁵ The chemical structures of fullerenes (PC61BM and PC71BM) and non-fullerene acceptors from the PDI, DPP, and A-D-A families (ITIC and Y6).

Fig 2¹⁰ The structures of (b) the reference acceptor M3, (c) the donors PM6 and PBDB-T, and (a) the synthetic pathway for the acceptor molecules C1 and C2.

Fig 3¹⁰ Normalized absorption spectra on glass substrates in thin films and solutions

OPV NFA can be discovered by integrating generative and predictive ML models¹³. In a generative machine learning model to learn chemical patterns and produce new molecules, the NFA chemical Target Synthesis method (Fig 4) starts with training the model using a dataset of roughly 50,000 NFA candidates from Lopez et al. Through the iterative incorporation of chemical laws, domain expertise was utilized to enhance the molecular structure via the generative models. In order to forecast HOMO/LUMO energy levels, the produced compounds were encoded as SMILES strings and fed into a predictive machine learning model that was trained using the same data set. A virtual screening criterion for identifying NFA candidates for synthesis was the computed PCE based on the anticipated HOMO/LUMO energy levels. Following multiple rounds of molecule synthesis and virtual screening, the molecular motif was determined using the chemical structure of the produced compounds as well as the computed PCE MS. Practical factors, including the availability of precursors and stricter synthetic requirements, were taken into account when manually creating molecules based on the molecular motif. We synthesized seven NFA candidates with different computed PCE MS. In order to validate the computed PCE MS, the HOMO and LUMO energy levels of the NFA candidates were lastly measured via CV and UV-vis measurements.

Fig 4¹³ Schematic of the NFA Molecular Target Generation and Synthesis Workflow

TTE-PDI4 has a highly twisted molecular shape due to the free rotation of PDIs and nearby thiophene units. TTE-PDI4 undergoes ring fusion to produce FTTE-PDI4 (Fig 5), a more rigid molecule with more intramolecular stacking. Interestingly, TTE-PDI4 and FTTE-PDI4 have comparable energy levels, but their UV-Vis absorptions differ significantly. The latter exhibits high broad-band absorption with several abrupt peaks in the 300–600 nm range. TTE-PDI4 exhibits lesser absorption at long wavelengths even if its energy absorption start is lower. When combined with the polymer donor PFBDB-T, FTTE-PDI4 exhibits a larger photocurrent and, consequently, a higher power conversion efficiency (PCE) of 6.6% than blends based on TTE-PDI4 (PCE of 3.8%). This is because of its higher absorption and enhanced stiffness. The blend devices' high fill factor is probably a result of FTTE-PDI4's increased stiffness. It is determined that there is room for improvement by lowering voltage losses.

Fullerene-free organic solar cells (OSCs) have emerged as leaders in the photovoltaic field due to their superior optical and electrical properties. The quantum chemical study centered on developing pentacyclic aromatic bislactam-based chromophores¹⁴ for extremely efficient OSCs. Eight molecules (PCLMD1-PCLMD8) were designed from a reference compound (PCLMR) with an A2-π-A1-π-D-π-A1-π-A2 configuration through end group redistribution with benzothiophene acceptors. A UV-Vis comparison of simulated and experimental PCLMR values led to selecting the MPW1PW916-31G(d,p) functional for the DFT approach. The photovoltaic properties of the chromophores were investigated using several techniques, including UV-Vis, FMOs, TDM, Voc, and DOS. Modification of peripheral acceptors resulted in considerable modifications in charge-transfer characteristics. The changes led to a lower exciton binding energy of 2.277 to 2.087 eV, a larger maximum absorption wavelength of 829 to 882 nm in the solvent phase, and a smaller bandgap of 1.746 to 1.868 eV.

Fig 5¹⁵ Synthetic route to TTE-PDI4 and FTTE-PDI4.

The results were compared with PCLMR, which had an exciton binding energy of 2.443 eV, a bandgap of 1.895 eV, and a maximum absorption wavelength of 813 nm. Significant charge dispersion between HOMO and LUMO was discovered in the hypothesized chromophores by the FMO research. All benzothiophene acceptor-based compounds (PCLMD1-PCLMD8) exhibited higher open-circuit voltage and electron and hole mobility rates compared to PCLMR. Benzothiophene acceptors with electron-drawing groups enhance charge transfer to acceptor components in organic solar cells (OSCs), improving the JSC and Voc values. The process broadens the absorbance spectrum as lowest unoccupied molecular orbital's (LUMO) energy level falls, while the highest occupied molecular orbital (HOMO) normally remains unchanged. Molecular engineering with benzothiophene acceptor moieties can improve the solar efficiency of NF-based materials.

96.3) Conclusion

References