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Entrepreneurship, Ethics, and Societal Impact Inventing new materials, atom by atom In order to understand the properties of materials, predict their performance and invent or discover new ones it is necessary to understand the complex behavior that keeps matter together, starting from its tiniest components.
Nicola Marzari, who joined EPFL indoes just that, by developing and applying to materials science powerful computational modeling techniques based on the fundamental Nicola marzari thesis of quantum mechanics. These "first-principles" calculations Nicola marzari thesis one to solve, rather than model, the exact behavior of materials starting from the atomic scale up, and thus do not require any prior knowledge or experimental input.
Such a change of paradigm in the process of invention and discovery means that we can now explore the properties of a new material even before it has been created in a laboratory, or we can rapidly screen on a computer thousands of them to find the ones that have the best performance for the job.
We can study materials under conditions that could never be replicated here, such as those at the center of the Earth or in far away planets, or down to the "nano" world of devices that are just the size of one billionth of a meter. Best of all, these computational tools increase in speed and accuracy at the same speed as computers i.
To "understand", "predict" and "design" the properties and performance of new materials and devices, using quantum-mechanical simulations: The scientist starts from the laws of quantum mechanics and electromagnetism that govern the behaviour of electrons and atoms, transforms those into computer algorithms, and unleashes massive computational simulations to understand or discover new materials.
Since no physical laboratory or any other major infrastructure are required, the capabilities are only limited by human ingenuity and computer performance.
From nanotechnology to energy storage The list of applications seems endless. Take nanotechnology — we need to understand how electrons race within miniature components such as the billion-more transistors of a current computer chip, without burning it down, each of them obediently performing its assigned task.
Sometimes the devices are so small that the electrons go ballistic a technical term, we are told…and move effortlessly without any resistance. Graphene that prompted a Nobel prize in could unleash such potentialities, but there is a race to engineer its properties for information processing, and to make it compatible with well-established silicon technology.
The team is also working on improving performance and discovering new materials for energy applications. The goal is to find novel ways to harvest energy e. The list of projects includes new electrolytes for lithium-ion batteries, new catalysts for fuel cells, and thermoelectric materials i.
To improve fuel cells, the group is looking for a way to replace the platinum in the electrodes with another material that would be just as effective but earth-abundant, and thus less expensive.
Another line of inquiry involves determining how electrodes could be made more efficient by controlling the shape of the catalyst the sprinkle that increases the speed of chemical reactions at the nanoscale. The group recently developed a novel way to describe the response of a material to a magnetic field — this translated into a new algorithm to calculate chemical shifts measured in nuclear magnetic resonance experiments, and Prof Marzari is using this capability to try and decode the microscopic structure of cement in collaboration with another faculty member in Materials, Prof Scrivenerbut also to study the shape and structure of gallstones that form in the bile tract.
Precise characterization of these crystalline bodies would help doctors identify the most efficient means of dissolving them. A global "group-sourced" database Since simulations require only a software infrastructure to be run, it becomes natural to use methods and approaches of computer science to organize the research.
These include running calculations in database-driven modes, using machine-learning techniques to discover hidden laws in the data, and storing all the calculations run by the group in a permanent repository.
In particular, Professor Marzari wants to leverage the fact that a single computer is all one needs to undertake state-of-the-art digital simulations — without a lab.
Together with the open-source environment of the computational tools used www. This is a way of democratizing science and building global group-sourced knowledge," says Professor Marzari — "I think we have a revolution in the making".
Inhe was named assistant professor in computational material science at the Massachusetts Institute of Technology, where he was promoted to associate professor inand named Toyota Chair of Materials Engineering in To "understand", "predict" and "design" the properties and performance of new materials and devices, using quantum-mechanical simulations: this is the mission statement for the Laboratory for Theory and Simulation of Materials, headed by Professor Nicola Marzari.
Electronic Structure Theory and Quantum Transport Nicolas Poilvert M.S., Quantum and Statistical Physics Extending the Predictive Power and Scope of Electronic Structure Theory and Quantum Transport Thesis Supervisor: Nicola Marzari Title: Associate Professor of Materials Science and Engineering 3.
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