Computing, materials and sustainability

The São Paulo School of Advanced Sciences looked at the use of advanced computing to solve problems related to new materials with applications in the fields of energy and the environment

By Fábio de Castro

Agência FAPESP – For two weeks, a group of 70 Brazilian and foreign students had the challenge of using advanced computing to solve problems related to new materials with applications in the fields of energy and the environment.

From September 5-16, they participated in the São Paulo School of Advanced Sciences on Computational Materials Science for Energy and Environmental Applications, at the Universidade Federal do ABC (UFABC) in Santo André (SP).

The event, which was part of the São Paulo School of Advanced Sciences (ESPCA) was sponsored by FAPESP and organized by the UFABC together with the Abdus Salam International Centre for Theoretical Physics—a United Nations Educational, Scientific and Cultural Organization (UNESCO) entity headquartered in Trieste, Italy—and the Third World Academy of Sciences (TWAS).

The School boasted 30 lecturers, including some of the world’s most renowned researchers in the development of advanced computing methods, according to Caetano Rodrigues Miranda, ESPCA coordinator and professor at the UFABC Center of Natural and Human Sciences. 

“There is a need to satisfy, in an environmentally sustainable manner, an enormous global demand for new clean and renewable energy sources and to create methodologies for the exploration of alternative fossil fuels and biofuels. One of the School’s focuses is to debate ways to solve these problems beginning with the appropriate choice of material or the development of new materials especially for these applications,” Miranda told Agência FAPESP.

According to him, the event provides a general view of computing methods used to solve problems of materials applied to topics such as solar energy, oil exploration, fuel cells, hydrogen and biofuels. “We will look at new tendencies to resolve these problems based on materials science,” he pointed out.
 
The area dealt with by the School is new, but is based on a consolidated tradition. “The field of Electronic Structure, which is connected to Physics, has much history but was always restricted to problems specific to Physics. The idea is to bring a little of this tradition to today’s energy and environmental problems, focusing on industrial applications. We want to establish a bridge between basic research and innovation,” he explained.

For two weeks, the students participated in lectures given by renowned researchers every morning on current issues in the field. In the afternoons, students attended tutorials to put the morning’s fundamentals into practice with the goal of experimenting with how computational methods can be used effectively to solve problems related to energy and the environment. 

“The idea is that, aside from reflecting on the fundamentals, they can work independently while interacting intensively, collaborating among themselves and with the participating lecturers,” said Miranda. The participants were Master’s and Doctoral students, half of whom coming from Europe, the United States and Africa. The other half were Brazilians.

According to its coordinator, the School was administered by outstanding researchers in the international community, known for creation of computer codes widely used in materials science, especially in the United States and Europe. 

 “The lecturers were the very people who developed these codes. It’s was a unique opportunity for the participants—especially the Latin American students—to be able to interact intensively with these researchers,” he affirmed.

Industrial application

During the course, the students had two computer laboratories at their disposal to apply the methodologies under debate. The profile of the participants was quite interdisciplinary according to Miranda. “Most were physicists, chemists and materials scientists, but they use the computer as a tool to resolve problems related to energy and the environment. They work from a wide array of angles, from the level of quantum mechanics and the molecular scale to large scale fluid dynamics simulations such as oil pipelines, for example,” he said.

The São Paulo School of Advanced Sciences on Computational Materials Science for Energy and Environmental Applications also had two round-table discussions. The first dealt with the manners in which computational methodologies can be applied to industry. 

“We debated how the interface between universities and industry works in relation to our topic. We had some outstanding guests from the productive sector and some researchers that collaborate exclusively with industry. We debated how to explore this interface, as in this area, the dialogue between industry and academia is fundamental,” Miranda affirmed.

The other round-table examined at the opportunities for actions in science and technology in São Paulo State and in Brazil. “The School brought in students from other countries and we wanted to show them the opportunities they would have to explore if they were to come here. We have great interest in attracting these people,” he said.

Read more at: http://pesquisa.ufabc.edu.br/ascms