:::
:::

Multi-scale studies for complex materials, catalysts, and biological systems – theoretical and computational approaches and experimental stimulus.

I. Coordinator:
  • Jer-Lai Kuo (AS)
  •  


II. Core Members:

  • Chin-Hui Yu (NTHU), Jyh-Chiang Jiang (NTUST), Chao-Ping Hsu (AS), Yuan-Chung Cheng (NTU), Jhih-Wei Chu (NCTU), Kaito Takahashi (AS), Chia-Chun Chou (NTHU), Min-Yeh Tsai (TKU), Liang-Yan Hsu (IAMS, AS)
  •  


III. Research Themes:

  • Many challenging problems in Chemistry and Biology have intrinsic complexity. To gain a better understanding in these fields requires advances in theoretical sciences and developments of computational tools. Taking into consideration for our current colleagues' research interests, and the present trends in the international community, we have identified the following two focuses:
  •  
  • New materials for sustainable energy and technologies:
  • The study and prediction of chemical reaction and mechanism for catalytic process play key roles in designing new materials for sustainable energy application. These problems are not only scientifically interesting but also of urgent relevance to application. Starting in 2014, our core members initiated some dialogues between theoretical research groups in universities with experimental groups both in academic and industry. We will continue to promote research in solving problems encountered in technology development. While urgent problems change over time (hot topics in the last three to four years are organic and inorganic molecules for solar cells, photovoltaic materials, thermal electricity, to name a few), we will emphasize on building a framework that theoretical scientists (from Physics, Chemistry and Applied Mathmatics) to work closely with experimentalists.
  •  
  • Application and development of multi-scale molecular simulation methods:
  • Traditionally, most computational chemistry methods are applicable to short/small scales in time and length due to their high computational costs. However, the development of multi-scale simulation methods that are applicable to complex biophysical and biochemical problems are important and hot focus area. Research thrusts in this area will include (but not limited to) development of novel coarse-graining approaches, combined quantum dynamical/molecular dynamical methods to understand quantum effects in chemical and biological systems, integrated approach for mechanistic study of complex biological processes and more. In the last two years, there are a few initiatives in US, Japan, Korea and China to develop computational programs. Research groups in Taiwan are smaller, so it is even more important that our research teams can team up to remain competitive internationally.
  •  

IV
Tentative plan of activities:
  • Domestic Activities:
    • i. Training workshop on multi-scale methods. We expect to increase the impact of this course at introductory level by targeting young researchers. In particular, it would be useful to the support students’ travel expense to broaden the scope of this task. The target students are those interested in areas related to the focused area Estimated budget: for 40 students, attending 5 days of lectures and hand-on session with meals and travel supports, plus handouts, 200 K each year.
    •  
    • ii. Regular Seminar Series on various computational aspects of reaction and catalyst for domestic communities. We aim to invite representatives from theoretical groups in this community on a monthly basis to IAMS to give talks on their on-going projects and/or general topics of urgent importance. This seminar series is aiming at providing a common platform for some of the core members in Taipei area. We will co-sponsor this event with IAMS, so tentative budget is estimated to be 50 K each year for fees for the speakers. IAMS funds will pay for the lunch boxes and other logistics.
    •  
    • iii. Regular Meetings on molecular spectroscopy: To combine with our expertise multi-scale simulation methods to address challenging issues in spectroscopists, experimentalists and researchers in this field will be invited to come to the meeting to bring their challenges. We aim to co-sponsor this even with our experimental counterparts, so tentative budget is estimated to be 50 K each year.
    •  
    • iv. Annual meeting for domestic community of theoretical and computational chemists will be organized. Estimated budget for this meeting: 20 domestic speakers in 1.5-day meeting, plus supports for 50 you researchers traveling and meals for 80 attendees. Tentative budget: 100 K each year.
    •  
    • In summary, we plan to request a budget of 400 K each year to organize various meetings/workshops/schools mainly for domestic communities.
  •  
  • International Activities:
  •    International collaborations will be continued with emphasis on research topics, which hopefully will lead to joint publications of high-impact articles. Currently several international scholars are cooperating with members of the subprojects in their research. We aim to invite at least three visitors per year so that we can expand new international connections and collaborations.
  •  
  •    To strengthen our international connections, it is important to have active participations to regional and international workshops and conferences, we plan to allocate 150K per year for travel expenses to assist core members. It is also of critical importance to assist young researchers (graduate student, post-doc and early career faculty members) to gain more exposure in international community. To nurture these young talents (senior Ph.D. students, post-docs), we would like to ask for 150K per year for international travel each year.
  •  
  •    We plan to host two international conferences in above mentioned fields within the next two years. Details of these events are still under developed by some of the core members. Since the budget for these event will be too large, we will look for other sources of financial support and since the core members will be the main organizers, we are aiming to contribute at least 200K for each of the two events.
  •  
  •    In summary, we plan to request a budget of 700 K each year to organize various meetings/workshops/schools mainly to connect to international communities.
  •  


V
Previous Achievements and Anticipated Outcomes:

  • Thanks to the support from NCTS in the last fours years, we were able to organized two international conferences in 2015-2016. Core members and the larger community of theoretical and computational physicists/chemists have established a “ 台灣理論計算分子科學學會” (http://www.t2comsa.tw/) which plays a vital role in realizing most of the goals we set four years ago. Various of other events (study group, mini-workshop and retreat) were supported by T2COMSA. We keep several regular annual activities: (1) for faculty members in winter (Dec/Jan) and (2) a symposium for younger members in summer (Aug/Sept). One of our previous goals to see more “bottom-up” initiatives from students and post-docs has also been realized in 2017, we had a workshop on kMC (kinetic Monte Carlo) entirely by young members in the community.
  •  
  • Since 2017, we have not hosted many major international conferences (this is in part due to the reduction in the amount of financial support. We main emphasis has been shifted to (1) consolidate research capacities in Taiwan and (2) to reach out to research community in neighboring countries (Japan, Thailand, Vietnam, Philippines and Malaysia). We have organized twice TW+PH (Taiwan+ Philippines) workshops, the first TTV (Taiwan+ Thailand, Vietnam) workshop and two workshop on mutli-scale simulations methods with Japanese research insitutes (NIMS and IMR). The only major conference we hosted is ICFC-2017 on Functional Carbons in Nov/2017) at NTUST.
  •  
  • In the next two years, we aim to do better than what we have achieved between 2017-2018 and thus we will need stronger support from NCTS. Based on the success we have, we are optimistic that our IDP team will become even stronger. With more resources that can be allocated to graduate students and post-docs, we hope to have more effective incubation of our next generation of theoretical scientists. Strengthen partnership between theoretical scientists and experimentalists remain on the top of our to-do list, we are optimistic that joint projects/proposals will be materialized in the next two years.



cron web_use_log