3rd ICMG Inauguration: Emerging Interfaces in Materials Genome
The third chapter of the biennial International Conference on Materials Genome (ICMG) was inaugurated at SRM University-AP, India on February 22, 2024, in the august presence of Prof G P Das, Research Institute for Sustainable Energy, India, Prof Yoshiyuki Kawazoe, Tohoku University, Japan, Prof Puru Jena, Virginia Commonwealth University, USA, Prof Jer Lai Kuo, Dr R Premkumar, Registrar, SRM University AP, Prof Ranjit Thapa, Dean-Research, Dr Pranab Mandal, Associate Professor & Head of the Department, Physics, Dr Mahesh Ravva, Associate Professor, Chemistry, Dr Pradyut Kumar Sanki, Associate Professor, Electronics and Communication Engineering and 150+ dignitaries across the world.
ICMG is set up to nurture and promote research and development activities in computational materials in association with Asian Consortium on Computational Materials Science (ACCMS), Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (JNCASR), National Chemical Laboratory, Pune (NCL), Virginia Commonwealth University, USA, Indian Institute of Technology, Madras (IIT-M), Indian Institute of Technology, Bombay (IIT-B), TCG-Crest, Kolkata.
In his inaugural speech, Dr R Premkumar delved into the vision of SRM University-AP as a new-age research-centric university. Within 7 years of inception, SRM University-AP proudly harbours 20 departments across 3 schools, providing education to 8500 students. The university aspires to bring quality education to 15000 students in the near future. The research environment of the university is no less than excellent. The university strives to contribute to society through outstanding research activities. The premier faculty pool of the university with 100% PhD and international academic and industry exposure and the zeal to do quality research makes it a chosen haven for achievers. SRM University-AP supports its faculty and students in research by providing Seed Funding, Research Grants, Financial Assistance for Publications and Patents, Conference Aids and state-of-the-art research facilities. “The university’s mission is to create a newer generation who could substantially contribute to the academia and industry. Hence, we encourage our students with equal importance to take entrepreneurship, higher studies and/or Placement support as their future endeavours”, said Dr R Premkumar.
In his keynote speech, Prof. G P Das congratulated the University for the successful arrangement of the 3rd International Conference on Materials Genome. In the year 2000, the Asian consortium was born from a tea table discussion and has come a long way since. This consortium has become 25 years old, and they have been utilizing human as well as computational resources in different countries in the Asian region. The year 2024 marks the 60th year of the two most important milestone developments in the field of materials simulation – (i) Density Functional Theory by Walter Kohn and (ii) the landmark paper by Aneesur Rahman who is considered the founding father of computer simulation and molecular dynamics. It is exciting to note how the research in this domain has evolved in the years between. “One of the most recent additions to this is the marriage between materials science and computer science. This is also termed materials informatics or materials genomics. Big data, deep neural networks, reinforcement learning etc. are becoming more and more familiar tools for materials physicists and chemists. An increasingly large number of papers are appearing in the most prestigious peer-reviewed journals on the data-centric approach to discover as well as predict novel energy materials, catalytic materials, magnetic & spintronic materials, various kinds of functional materials and more recently topological materials,” asserted Prof Das.
Prof. Das further emphasised that there are a large number of areas that are being investigated with the aid of modern technologies like AI-ML. For example, the space group of a complex geological sample can be predicted just by looking at its X-ray or Neutron diffraction data using deep neural networks which was conventionally used to be done by Rietveld analysis, but now such inverse problems can be dealt with AI-ML. Such data-centric pattern-recognition approaches and their triumphs in predicting the behaviour of hitherto unknown areas e.g. cryptography, agriculture, and even criminology open up a bright new future ahead of us. Prof. Das concluded his speech by reminding us that we are now far ahead of our conventional ways of studying. The emerging ‘interface areas’ between disciplines such as biology and physics, economics & physics, metallurgy & physics, electronics & physics, mathematics & statistics, and many other suggests an enormous leap in computational approaches with advances in experimental measurements.
The Sub-themes of the conference for this year are Quantum Mechanics/Machine Learning Approach, High-throughput Computation and Machine Learning aided discovery of Materials, on which 6 keynote speeches and 46 invited lectures will be delivered in the coming 3 days. It is indeed heartening to see the conglomeration of so many stalwarts covering broad areas in Physics, Chemistry and Materials Science.
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Unveiling a Realm of Possibilities in the Field of Material Science
Dr Sabyasachi Mukhopadhyay, Associate Professor in the Department of Physics at SRM University-AP recently published a paper, titled “Polarity-Induced Morphological Transformation with Tunable Optical Output of Terpyridine–Phenanthro[9,10-d] imidazole-Based Ligand and Its Zn(II) Complexes with I–V Characteristics,” in the prestigious journal “ACS Omega.” Notably, “ACS Omega” is a Q1 journal with an impact factor of 4.1. This groundbreaking work delves into the polarity-induced morphological transformations and tunable optical outputs of Terpyridine–Phenanthro[9,10-d] imidazole-based ligands and their Zn(II) complexes. The study also explores their I–V characteristics, contributing valuable insights to the realms of materials science and chemistry.
Abstract
Self-assembled nanostructures obtained from various functional π-conjugated organic molecules have been able to draw substantial interest due to their inherent optical properties, which are imperative for developing optoelectronic devices, multiple-color-emitting devices with color-tunable displays, and optical sensors. These π-conjugated molecules have proven their potential employment in various organic electronic applications. Therefore, the stimuli-responsive fabrication of these π-conjugated systems into a well-ordered assembly is extremely crucial to tuning their inherent optical properties for improved performance in organic electronic applications.
To this end, herein, we have designed and synthesized a functional π-conjugated molecule (TP) having phenanthrol [9,10-d] imidazole with terpyridine substitution at the 2 position and its corresponding metal complexes (TPZn and (TP)2Zn). By varying the polarity of the self-assembly medium, TP, TPZn, and (TP)2Zn are fabricated into well-ordered superstructures with morphological individualities. However, this medium polarity-induced self-assembly can tune the inherent optical properties of TP, TPZn, and (TP)2Zn and generate multiple fluorescence colors.
Particularly, this property makes them useful for organic electronic applications, which require adjustable luminescence output. More importantly, in a 10% aqueous-THF medium, TPZn exhibited H-type aggregation-induced white light emission and behaved as a single-component white light emitter. The experimentally obtained results of the solvent polarity-induced variation in optical properties as well as self-assembly patterns were further confirmed by theoretical investigation using density functional theory calculations. Furthermore, we investigated the I− V characteristics, both vertical and horizontal, using ITO and glass surfaces coated with TP, TPZn, and (TP)2Zn, respectively, and displayed maximum current density for the TPZn-coated surface with the order of measured current density TPZn > TP > (TP)2Zn.
This observed order of current density measurements was also supported by a direct band gap calculation associated with the frontier molecular orbitals using the Tauc plot. Hence, solvent polarity-induced self-assembly behavior with adjustable luminescence output and superior I−V characteristics of TPZn make it an exceptional candidate for organic electronic applications and electronic device fabrication.
Research Explanation
Our investigation is based on the electron transport characteristics of molecules (voltage vs. current), which allows us to ascertain the molecule’s conductive capacities. The Janis probe station, which has four gold tips total is the primary instrument utilized in this investigation. To investigate the properties of electron transport, two gold tips were used: one in contact with an aluminum electrode and the other with an ITO surface. The current measurements for a given voltage of given molecules have been studied using a source measuring unit.
Application
- Our research study can be applicable to predict the good electron and hole transport layers for the Organic Light Emitting Diode (OLED) application.
- Organic field effect transistor (OFET) applications.
Collaborations
Dr. Priyadip Das, Associate Professor, Department of Chemistry,SRMIST
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Physics Duo Publish in Prestigious Journal
Dr Soumyajyoti Biswas, Assistant Professor in the Department of Physics, along with his Doctoral Scholar, Mr Soumyaditya Das, have presented groundbreaking findings through their research work titled “Critical Scaling through Gini Index”. The research paper was featured in the prestigious Physical Review Letters, which has an impact factor of 9.161.
Abstract
In the systems showing critical behaviour, various response functions have a singularity at the critical point. Therefore, as the driving field is tuned toward its critical value, the response functions change drastically, typically diverging with universal critical exponents. In this Letter, we quantify the inequality of response functions with measures traditionally used in economics, namely by constructing a Lorenz curve and calculating the corresponding Gini index. The scaling of such a response function, when written in terms of the Gini index, shows singularity at a point that is at least as universal as the corresponding critical exponent. The critical scaling, therefore, becomes a single parameter fit, which is a considerable simplification from the usual form where the critical point and critical exponents are independent. We also show that another measure of inequality, the Kolkata index, crosses the Gini index at a point just prior to the critical point. Therefore, monitoring these two inequality indices for a system where the critical point is not known can produce a precursory signal for imminent criticality. This could be useful in many systems, including condensed matter, bio- and geophysics to atmospheric physics. The generality and numerical validity of the calculations are shown with the Monte Carlo simulations of the two-dimensional Ising model, site percolation on the square lattice, and the fibre bundle model of fracture.
Fig.1: Shows the crossing point of the Gini index and the Kolkata index prior to critical point for three different models (from left Ising model in 2d, site percolation in 2d and fiber bundle model of fracture) form both side of critical point.
Collaborations and Future Plans
This work essentially builds a framework for indicating imminent critical points for any system. Therefore, in situations where such knowledge is vital, for example, in the fracture of solids, the method is going to be highly useful in forecasting the failure point. We are in the process of working with our collaborators at the University of Barcelona to experimentally verifying our methods for the compressive failure of porous samples. This is a significant first step towards opening new pathways in forecasting fracture points in disordered materials that could have an impact on laboratory-scale fractures to large constructions and eventually to earthquakes.
We wish the teacher-student duo many more fulfilling and enriching research endeavours in future!
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Inspiring the Next Generation: A Guest Lecture on Advances in Nanotechnology
Dr Jatis Kumar Dash, Associate Professor in Physics at SRM University-AP, delivered an invited lecture on Advances in Nanotechnology at Sri Durga Malleswara Siddhartha Mahila Kalasala, Vijayawada on September 30, 2023.
During the lecture, the students were actively engaged and asked insightful questions that demonstrated their keen interest in how nanotechnology can address global challenges in fields like energy and security. By the end of the lecture, many students expressed their interest in pursuing research careers and visiting the varsity to conduct short internship programmes under the guidance of the faculty members in the Department of Physics and explore the advanced laboratories. Dr Jatis was happy to have sparked the students’ interest in nanomaterials and devices.
SRM University-AP is committed to providing students with opportunities to learn about cutting-edge technologies and develop the skills they need to succeed in their careers. The guest lecture on Advances in Nanotechnology is just one example of how the university is working to prepare students for the future. In the spirit of innovation and nurturing the dreams of these young minds the varsity extended an open invitation to the students of Sri Durga Malleswara Siddhartha Mahila Kalasala to explore our state-of-the-art laboratories and engage in research opportunities. The students can experience the frontiers of science and directly take part in the current ongoing research works.
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Prediction of End-Time of COVID-19 Spread in AP
In the current pandemic situation, a pertinent question is an estimate of the time by which virus spread could be contained and normalcy would return. In this context,Prof.Narayana Rao, Pro Vice Chancellor, SRM University – AP initiated the study. Dr. Soumyajyoti Biswas of SRM University AP, along with 4 B.Tech Students have carried out an interesting study to predict the end time of COVID-19 spread in the state of Andhra Pradesh. The study employed Susceptible – Infected – Recovered (SIR) Model, making use of the information on the COVID-19 affected people and the recovered number of people, which the Government of AP makes it available through the control command center. SRM Team made use of this data, employed SIR Model and applied the methods of Machine Learning. Study reveals that by July 15th 2021, the rate of infection in AP will be below 100 per day.
With the assumption that the decay rate of infection is same as the growth rate, the model predicts that the number of infected people could be 10,000 (May 21), 15,000 (May 30), 1000 (June 14), 500 (June 23) and 100 (July 15)
The above report has been submitted to the Special Chief Secretary to the Hon’ble Chief Minister of Andhra Pradesh.
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Novel designs for electrochemical ammonia synthesis to substitute Haber-Bosch process
Professor Ranjit Thapa, Head of the Department of Physics, has recently published a paper “Unveiling the Genesis of the High Catalytic Activity in Nickel Phthalocyanine for Electrochemical Ammonia Synthesis” in the renowned Journal of Materials Chemistry A, Royal Society of Chemistry (Impact Factor: 11.301). The work has been done in collaboration with the Department of Industrial Chemistry & Applied Chemistry, Swami Vivekananda Research Centre, Ramakrishna Mission Vidyamandira, Belur Math, Howrah; Rubber Technology Centre, Indian Institute of Technology, Kharagpur; and Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai, India.
The slow kinetics of N2 adsorption, splitting of the strong N≡N bond are the challenges for the electrocatalytic nitrogen reduction reaction (NRR) process. In the electrocatalytic NRR process, the fast reaction kinetics of hydrogen evolution reaction is the greatest obstacle. To solve these challenges, the search for various types of catalysts is on a roll. Also, identifying active sites responsible for the origin of catalytic activity in transition metal phthalocyanine is difficult due to its complex structure. Herein, density functional theory (DFT) has been applied to identify the probable active sites of nickel phthalocyanine (NiPc) in NRR as well as the origin of catalytic activity, which is associated with d band centre and density of states (DOS) of Ni in NiPc. Accordingly, the NiPc nanorods (NRs) were synthesised by the solvothermal method on a large scale and the chemically prepared NiPc NRs exhibit the NH3 yield rate of about 85 μg h-1mgcat-1.
In 2019, the global production capacity of ammonia was 235 million metric tons which will increase to 290 million metric tons by 2030. This emphasis on ammonia is due to its application in broad and diverse fields, such as fertilisers, textiles, pharmaceutical, and carbon-free energy carriers. The Haber-Bosch process is used to synthesise ammonia (NH3) from N2 and H2 using Fe based catalyst. However, the process emits carbon dioxide (CO2) (1.5 tons of CO2/tons of NH3 production) and requires high pressure and temperature and consumes around 2% of the global energy supply. Electrocatalytic N2 fixation (N2 + 6H+ + 6e− → 2NH3) showed great potential due to the possible use of atmospheric nitrogen and hydrogen derived from water through electrolysis and in mild conditions.
In their future endeavours, Prof Thapa and his research group will design different types of such single-atom catalyst (SAC) considering different metal atoms and their surrounding non-metals. Dr Thapa’s team necessitates addressing the above problem to fill the gap, which could be the energy equation, energy parameter and electronic descriptor, to help them predict the best SAC catalyst in the large catalyst space for eNRR over HER. The solution is much needed through density functional theory to understand the origin and design principle and lower the time for trials by experimentalists in the laboratory. Prof Thapa is working on energy equations that can predict the best catalyst for eNRR over HER. They defined four regions to find the SAC catalyst for eNRR over HER (1) catalyst for NRR with almost nil HER probability (ii) catalyst for NRR with low HER probability (iii) HER over NRR and (iv) NRR is possible but with H poisoning. Overall, the energy parameter and descriptor to find NRR over HER is a fundamental problem, and the database is a platform to be used by experimentalists and is the key idea.
Read the full paper: https://doi.org/10.1039/D1TA00766A.
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Renowned physicists deliver talks at the “One-Day National Symposium on High Energy Physics.”
The Department of Physics, SRM University-AP organized a “One-day National Symposium on High Energy Physics” on Saturday, May 1, 2021. The session was held through online mode in the presence of honourable leaders of the university, faculty members, and attendees from various fields of interest. Prof V S Rao, the Vice-Chancellor, SRM University-AP, welcomed the gathering with a brief overview of the university’s inception and quick progress in the field of research.
Three talks at the pedagogical level were organised for a wider audience, especially for the students of basic sciences and engineering streams. The first speaker, a Padma Shri awardee, Prof Rohini Godbole, who is a theoretical particle physicist at Indian Institute of Science (IISc), Bengaluru expounded on “Status of Particle Physics: in light of Nobel Prizes of 2013 and 2015”. She talked about the Higgs Boson’s theoretical postulate, for which the Nobel Prize in Physics was granted in 2013. According to studies, it was the final missing element in the Standard Model’s periodic table (SM). Her paper incorporated the experimental finding of the Neutrino Oscillation, as well as many compelling pieces of evidence that led to the 2015 Nobel Prize.
In the afternoon session, the talks were on the burgeoning field of Dark Matter physics and Gravitational-wave astronomy. Prof Basudeb Dasgupta from Tata Institute of Fundamental Research (TIFR), Mumbai apprised the participants on “The Mystery of Invisible Mass”. The deep understanding and expertise of Prof Dasgupta in the interfaces of particle physics, astrophysics, and cosmology with a particular emphasis on dark matter and neutrino physics as a theoretical physicist at the Tata Institue of Fundamental Research (TIFR) enlightened the audience. He stated that the human beings are able to see only 20% of the universe’s celestial objects; the remaining 80% are unseen and are referred to as “dark matter.” In his words, “Billions of years after the Big Bang, all we can see is the cloud’s surface, where the light is scattered.” Prof Basudeb, is a frequent speaker at prestigious international and national conferences and is a youth icon for aspiring physicists and scientists.
The final lecture of the day was delivered by Prof Bala Iyer from International Centre for Theoretical Sciences (ICTS), Bengaluru on “The Detection of Gravitational Waves and the Dawn of Multi-messenger Astronomy” at 4.00 pm. Prof Iyer is currently the Simons Visiting Professor at ICTS-TIFR Bangalore and co-PI of the LIGO-India Scientific Collaboration. He coaches and guides young minds interested in astrophysics, cosmology, and fundamental physics. Prof Iyer did a presentation on the discovery of gravitational waves from a binary black hole in 2015, which was a watershed moment and necessitated the launch of a new multi-messenger astronomy with the potential to have a significant impact on astrophysics. “Any relativistic theory of gravity must be consistent with the special relativity principle. Gravity’s effect cannot travel faster than the speed of light. If an item’s gravitational field changes, the changes propagate over space and take a certain amount of time to reach the object “, he added.
The symposium that aimed to discuss the current status of exciting research topics of High Energy Physics concluded with a Q&A session. This has proved that the faculty members and participants were highly inspired and motivated after attending the symposium and listening to the scholars.
Pre-Event Release: https://arc2025.srmap.edu.in/events/national-symposium-on-high-energy-physics-2021/
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Department of Physics set to work on bilateral project with IIT Bhilai
Dr. Satyajit Gupta (PI), IIT Bhilai, and Dr Sabyasachi Mukhopadhyay (Co-PI), Department of Physics, SRM University-AP has signed a Memorandum of Understanding for the DST (Indo-Israel Joint Research Co-operation-IIJRC) sponsored project entitled “A HALIDE PEROVSKITE BASED PHOTOANODE FOR OXYGEN EVOLUTION REACTION USING A MOLECULAR DIODE IN A HYBRID NANOMETER SCALE PROTECTION LAYER”, Sanction Order NO. – DST/INT/ISR/P-28/2020(G). The project is a bilateral project and Foreign PI is Dr Eran Edri, Department of Chemical Engineering, Ben-Gurion University of the Negev, Israel. This MoU will help Dr Mukhopadhyay to utilize the fund under this project as co-PI, and the facility of IIT Bhilai to complete the objective of the project.
The Objectives of the MoU are to promote effective application of resources through Indo-Israel Joint Research Co-operation-(IIJRC) sponsored project, promote mentorship and research guidance, and cooperate in educational/research areas of mutual interest. It also aims to promote international collaborations through International travel of Party, hosting International delegates, and through a student exchange programme between Indian Institute/Universities and Ben-Gurion University of the Negev, Israel.
The MoU will provide a platform to share and exchange Best Practices, and facilitate exchange programmes for students. Dr Satyajt Gupta and Dr Sabyasachi Mukhopadhyay will provide training and development for students working under this joint project.
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Physics student files patent
Ms Sreelekha Bhuvaneswari, a BSc physics final year student, in SRM University AP, Andhra Pradesh, filed a patent for her work titled “A fibre material with moisture retention capacity with thermal tolerance and a method for manufacture” under the guidance of Dr Sabyasachi Mukhopadhyay, Assistant Professor, Department of Physics, SRM University-AP.
The project, with the patent application number 202141023375, develops a methodology to design a fabric cloth that would replace the use of air conditioners. This cloth design is inspired by Saharan silver ants which regulate their body temperatures in the scorching desert heat and also from the cooling properties of clay. This research would significantly scale down the usage of AC and other cooling devices in warm places, thus reducing the use of electricity and emission of greenhouse gases to the environment. As this cloth would be environment friendly with long durability and cost-efficiency, Sreelekha hopes that this research would bridge the socioeconomic divide of haves and have-nots between communities.
“I am grateful to Dr Sabyasachi sir for his constant help and guidance along the way. There were several failed models, but he believed in the concept and that inspired me to go forward with the project,” said Ms Bhuvaneswari. “The facilities at the University made the process seamless; once the proposal was made, the procedure was automated. I thank the officials of SRM University-AP for believing in my proposal and helping me get through the procedures smoothly. If it were not for the facilities available at my university, I could not have finished the design,” She added.
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Controlled loading of MoS2 on hierarchical porous TiO2 for enhanced photocatalytic hydrogen evolution
Ever since the breakthrough research on H2 photogeneration from water using TiO2 under UV-light irradiation, an enormous amount of research has been conducted on photochemical H2 evolution using different semiconductor-based photocatalysts. Consequently, a research paper titled “Controlled Loading of MoS2 on Hierarchical Porous TiO2 for Enhanced Photocatalytic Hydrogen Evolution” has been published by Prof Ranjit Thapa, Professor of Physics, SRM University – AP, as a co-author, in The Journal of Physical Chemistry C, having an Impact Factor of 4.189.
In this work, Prof Thapa describes three important factors for helping in the generation of hydrogen using proposed MoS2/TiO2 catalyst, (i) TiO2 for effective charge transfer, (ii) MoS2 for plasmon induction (iii) large surface area and active sites. It was shown that hierarchical porous TiO2 can be interfaced successfully with marigold-flower-like MoS2 flakes with intriguing photophysical properties, viz., visible-light response, controlled electron−hole recombination, and sustainable H2 production over prolonged light irradiation due to the synergic effect of flowerlike MoS2 and the fibrous wormhole mesoporous channel of TiO2. Further, the researchers have used density functional theory (DFT) to identify the active sites and calculated the change in Gibbs free energy (ΔGH). “We have also studied the charge density difference to understand about electron transfer pathway. The change free energy of hydrogen adsorption (ΔGH*) is a good indicator to estimate the hydrogen evolution activity in the acidic medium. From the DFT study, it is clear that O sites of MPT heterostructure are more favourable for HER reactivity”, said Prof Ranjit Thappa.
Social implications of the research:
In the last few decades, with the decline in non-renewable resources and increasing environmental pollution, significant attention has been given to renewable and clean energy domains. Hydrogen is considered one of the most suitable energy carriers due to its higher energy density per unit mass in comparison to other chemical fuels. In recent times, photocatalytic fission (Photocatalysis is a process in which light energy is used to drive pairs of chemical reactions. Through the absorption of light, an excited electron/hole pair is produced) of water has been considered an attractive solution for solar to chemical H2 energy conversion. Also, the process of water splitting is highly endothermic. Therefore, the development of an excellent, stable, efficient, and economical photocatalyst for ultrahigh H2 production efficiency is paramount to researchers.
This work is done in collaboration with the Department of Energy and Environmental Engineering, CSIR-Indian Institute of Chemical Technology, Hyderabad 500007, India.
Prof Ranjit Thapa is doing an investigation to find the possibility of hydrogen evolution reaction (HER) on multiple borophene analogues (α, β12, χ3) on all unique sites. Understanding the role of the coordination number of the boron atoms in the borophene analogues with the HER efficiency, and studying the pathways Volmer-Tafel (V-T) on each site to understand the completed HER process on borophene analogues are his future research projects. His research group is also interested to identify the role of sigma and pi-electron occupancy on the V-T pathway.
Read the full paper here: https://doi.org/10.1021/acs.jpcc.1c01922
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