Molecular modeling for the photovoltaic of the future
Molecular modeling and supercomputers, the constant work of Eni researchers to improve the technology of Organic PhotoVoltaics (OPV) and Luminescent Solar Concentrators (LSC).
by
Luca Longo
24 February 2020
5 min read
by
Luca Longo
24 February 2020
5 min read
We’ve already explained what organic photovoltaics (OPVs) and luminescent solar concentrators (LSCs) are, however, let’s have a quick recap... The two new technologies were designed and developed at our Research Centre for Renewable Energiesand Environmentin Novara, in collaboration with a range of international partners. They overcome the limits of traditional solar panels. OPVs are robust, light and flexible, while LSCs are used in Eni Ray Plus intelligent windows to create transparent surfaces that produce energy. Using the two technologies along with traditional solar panels will make even large buildings energy independent. Where silicon panels on roofs are not enough to provide electricity on all floors, OPV panels on walls will come in handy, as will LPCs in windows. Unlike silicon, neither OPVs nor LSCs need to face perfectly south, and they work well under scattered light, be it at midday, dawn or dusk, and even in cloudy weather. But now let’s find out how these innovative technologies are invented.
After receiving their research target, a group of scientists and researchers from various disciplines get to work. Their first task is to study everything discovered and invented so far in the scientific world for the specific field. Back in the day, they had to bury themselves in scientific libraries for weeks in search of publications and patents –Novara is still home to one of the biggest libraries of industrial chemistry in Italy and possibly in Europe. But now everything is done online, which is much faster. Once they get an idea of the situation as it stands, they look to improve the existing technology and find new molecules or polymers (chains of molecules) with the desired properties for their research. As their aim is to turn sunlight into electricity, they have to find molecules capable of capturing a photon from the sun and modifying its molecular structure so as to remove an electron (with a negative charge) and create a lacuna (with a positive charge) from a different part of that structure. Once the electrical charges have been separated, they need to find conducting molecules to carry the electron to one electrode and send the hole to the opposite electrode. In doing so, they create a potential difference and produce electricity. Simple, right? Not quite. To find the appropriate molecules, they have to employ an army of experts in organic chemistry, polymers, characterisation and the layers that constitute the photovoltaic cells, to try all the possible molecule combinations, no two the same, some differing only by a few atoms, over whole generations.
But a certain type of chemist speeds up the process: molecular modellers. Part laboratory chemists, part physicists, part mathematicians, these hybrid scientists make a mathematical model of the molecules, polymers and even molecular reactions within the device. They use sophisticated algorithms with unwieldy names like “ab initio quantum mechanics simulation” and “density functional theory” to create a mathematical model of the distribution, connection and motion of nuclei in molecules under study. This model lets them calculate how clouds of electrons are spread and how all the particles interact, meaning they can also calculate the electrical properties of non-existent molecules.
Theoretical scientists working on LSCs and OPVs might then study these properties, for example, the ones that let molecules interact with photons: the rays of light produced by the sun. The models have to be extremely detailed and complex. The mathematical formulae that govern the properties and reactions involved are so intricate that an army of technicians armed with a calculator would take an infinite amount of time to get a result. This is why it’s crucial to have a very powerful supercomputer with sophisticated algorithms, like HPC5, on which Eni’s experts can do multiple calculations on multiple molecules, in feasible time frames.
The computing power of Eni's new supercomputer HPC5, offers significant help to scientific research
Once they’ve identified the molecules with the most promising properties, the organic chemists find ways to create them through synthesis. The resulting molecules, unique and the first of their kind, are polymerised to get more complicated macromolecules. Then other expert researchers stack them in layers on top of OPV cells, or dissolve them into a transparent polymer in the case of LSCs, and pass them on to yet more researchers, who characterise them by analysing their properties, how they interact with light and whether they are stable or tend to break spontaneously. The process is cyclical – the experimental scientists come up with results that theoretical scientists add to their models to further improve their predictions and hand them back over to the experimental ones. At this point, the ideal molecules are finally ready for the desired technology, and it’s time for development and implementation.
Even now, at the Research Centre for Renewable Energy, New Energy and Materials Science, theoretical and experimental researchers are designing and implementing new devices, based on advanced materials, which will help to improve the performance of Eni Organic Photovoltaic and Luminescent Solar Concentrator Systems even more. Research never stops.
THIS WEBSITE (AND THE INFORMATION CONTAINED HEREIN) DOES NOT CONTAIN OR CONSTITUTE AN OFFER OF SECURITIES FOR SALE, OR SOLICITATION OF AN OFFER TO PURCHASE SECURITIES OR IS NOT FOR RELEASE, PUBLICATION OR DISTRIBUTION, DIRECTLY OR INDIRECTLY, IN OR INTO THE UNITED STATES (INCLUDING ITS TERRITORIES AND POSSESSIONS, ANY STATE OF THE UNITED STATES AND THE DISTRICT OF COLUMBIA) OR FOR THE ACCOUNT OR BENEFIT OF ANY U.S. PERSON AS THAT TERM IS DEFINED IN THE SECURITIES ACT (A "U.S. PERSON"), AUSTRALIA, CANADA, JAPAN OR SOUTH AFRICA OR ANY OTHER JURISDICTION WHERE SUCH AN OFFER OR SOLICITATION WOULD REQUIRE THE APPROVAL OF LOCAL AUTHORITIES OR OTHERWISE BE UNLAWFUL (THE "OTHER COUNTRIES"). THE SECURITIES REFERRED TO HEREIN HAVE NOT BEEN AND WILL NOT BE REGISTERED UNDER THE U.S. SECURITIES ACT OF 1933, AS AMENDED (THE "SECURITIES ACT"), OR PURSUANT TO THE CORRESPONDING REGULATIONS IN FORCE IN AUSTRALIA, CANADA, JAPAN, SOUTH AFRICA OR THE “OTHER COUNTRIES” AND MAY NOT BE OFFERED OR SOLD IN THE UNITED STATES OR TO A U.S. PERSON UNLESS THE SECURITIES ARE REGISTERED UNDER THE SECURITIES ACT, OR AN EXEMPTION FROM THE REGISTRATION REQUIREMENTS OF THE SECURITIES ACT IS AVAILABLE. NO PUBLIC OFFERING OF SUCH SECURITIES IS INTENDED TO BE MADE IN THE UNITED STATES, AUSTRALIA, CANADA, JAPAN OR IN THE “OTHER COUNTRIES.”
In any Member State of the European Economic Area ("EEA"), the information contained in this website is only directed at and may only be communicated to persons who are "qualified investors" ("Qualified Investors") within the meaning of Article 2(e) of Regulation (EU) 2017/1129 (the "Prospectus Regulation").
The information to which this website gives access is directed only at persons (i) who are persons falling within Article 49(2)(a) to (d) ("high net worth companies, unincorporated associations etc.") of the Financial Services and Markets Act 2000 (Financial Promotion) Order 2005 (the "Order") or (ii) who have professional experience in matters relating to investments falling within Article 19(5) of the Order or (iii) to whom it may otherwise lawfully be communicated (all such persons together being referred to as "relevant persons"). Any investment or investment activity to which this communication relates is only available to relevant persons and will be engaged in only with relevant persons, or in the EEA, with Qualified Investors. Any person who is not a relevant person, a Qualified Investor or otherwise permitted under applicable law or regulation to access the information, should not act or rely on the information contained herein.
Confirmation of Understanding and Acceptance of Disclaimer
These materials are for informational purposes only and are not directed to, nor are they intended for, access by persons located or resident in the United States, Australia, Canada, Japan or South Africa or any of the Other Countries. I certify that:
I am not resident of, or located in, the United States, Australia, Canada, Japan or South Africa or any of the Other Countries or I am not a U.S. Person; or
If I am a resident of, or located in, the EEA, I am a Qualified Investor within the meaning of Article 2(e) of the Prospectus Regulation; or
If I am a resident of, or located in, the United Kingdom, I am a Qualified Investor and a relevant person.
I have read and understood the disclaimer set out above. I understand that it may affect my rights. I agree to be bound by its terms and I am permitted under applicable law and regulations to proceed to the following parts of this website.
WARNING: the above certification constitutes a "self-certification" pursuant to Decree of the President of the Italian Republic No. 445 of 28 December 2000. False certifications are punishable by law.
You must read the following information before continuing.
The information contained in this segment of the website is not intended for, and must not be accessed or distributed or disseminated to persons resident or physically present in the United Kingdom, Canada, Australia, Japan or any other jurisdiction in which it is unlawful to do so. The information also is not intended for, and must not be accessed or distributed or disseminated to persons resident or physically present in Italy who are not “qualified investors” (investitori qualificati), as defined in Article 2, letter e) of Regulation (EU) 2017/1129 (the “Prospectus Regulation”) pursuant to Article 1, fourth paragraph, letter a) of the Prospectus Regulation as implemented in Italy by Article 35, paragraph 1, letter d) of CONSOB regulation No. 20307 of February 15, 2018.
By clicking the button below labeled “I agree”, you are certifying that (A) if you are in the European Economic Area, you are a “Qualified Investor”; (B) you are not accessing this portion of the website from the United Kingdom, Australia, Canada or Japan; (C) if you are a resident or physically present in Italy, you are a qualified investor as defined under the Prospectus Regulation as implemented in Italy by Article 35, paragraph 1, letter d) of CONSOB regulation No. 20307 of February 15, 2018; and (D) you are not located in a jurisdiction where it is unlawful to access this portion of the website.
You acknowledge that the information and statements contained in the document you are accessing on this website speak only as of the date of such document (or such other date(s) specified therein), and such information and statements may become inaccurate, stale and/or out-of-date thereafter and should not be relied upon for any investment decision.
You acknowledge that the materials on this website that you are accessing are confidential and intended only for you and you agree you will not forward, reproduce, copy, download or publish any of such materials (electronically or otherwise) to any other person if this is not in accordance with the law.
You acknowledge that the access to information and documents contained on this portion of the website may be illegal in certain jurisdictions, and only certain categories of persons may be authorized to access this portion of the website. If you are not authorized to access the information and document contained on this portion of the website or you are not sure that you are permitted to view these materials, you should leave this portion of the website.
You acknowledge that no registration or approval has been obtained and Eni Gas e Luce S.p.A. società benefit and its affiliates assume no responsibility if there is a violation of applicable law and regulation by any person.
By clicking the button below labeled “I agree”, you are confirming that you have read and understood the disclaimer above.
If you cannot so confirm, you must exit this portion of the website
