报 告 人：Armand Soldera
报告题目：Multiscale Simulation: Reductionism or Emergence?
报告时间：2016年10月27日(周四)下午2：30
报告地点：逸夫楼 A315

报告摘要：In his famous Discourse on Method, Descartes wrote: "The second precept is to divide each of the difficulties in as many parts as possible, and would be required to resolve the best." In another context, and many centuries before him, Confucius stated that: "The whole is more than the sum of its parts." Nearly 2000 years apart, two very different conceptions of science, reductionism and emergence, confront. What implications these two views have in the scientific formalism of chemistry? Could this have an impact on the very future of chemistry? Indeed, the focus in reductionism has generally been the main development vehicle of chemistry, but the actual precept of emergence should also be associated with it. Indeed, how can we explain the functionality or the self-assembly of materials, the tertiary structure of proteins, the phase diagram, nanoparticles, crystallinity, and others, from the only knowledge of the structure of the molecule. One way to respond is to indicate that the complexity tends to grow. Then it is perfectly appropriate to specify that computers - more specifically multi-scale simulations - are becoming the tool of choice for stimulating answers.
In this presentation, both concepts of reductionism and emergence, are exposed. They actually underline the difficult concept of the transition from the molecule to the macroscopic properties. For that purpose, two examples from the lab are discussed: the glass transition and the representation of the liquid crystal phase, particularly the Smectic C phase. Both properties originate from long range phenomena. Can they be observed, or detected, at a higher molecular description, i.e. at a low level of approximation? Results from simulation will definitely help to give some responses.

报告人简介：
Armand Soldera is a professor at the chemistry department of the University of Sherbrooke (Quebec, Canada) since 2002. After a Ph.D. on liquid crystals at Strasbourg (France) and two postdoctoral positions at Laval University (Canada) and RUG (Netherlands) on polymers, he has been hired by CEA (Office of Atomic Energy, France) as research engineer in molecular simulation polymers. He is also the director of Quebec Centre for Functional Materials (CQMF)