Workshop: Molecular Models for Carbon-Neutral Industrialization : March 25-27, 2010, Palm Springs, CA

[09:38 . 98]概述：为了满足未来几十年的全球能源需求，同时又不留下潜在的灾难性碳足迹，迫切需要在基础科学和技术方面取得重大进展。正如热力学在化石燃料驱动的工业革命中发挥了核心作用一样，分子建模对于加速大规模、经济高效的碳中和技术的发展，以应对全球能源和环境挑战至关重要。该研讨会旨在为计算科学家和工程师提供一个现实的机会和挑战，应用分子建模来解决全球能源和环境问题。智力优势：一群年轻的研究人员和国际知名的科学家将被邀请讨论和设想计算研究在将基于化石燃料的现代技术转变为基于可持续能源和生物质原料的技术方面应该发挥的关键作用。会议将于3月25日至27日在加州大学河滨分校（UCR）的棕榈沙漠校区举行，这是一个毗邻加州棕榈泉的有吸引力且价格合理的会议地点。研讨会的时间安排与在旧金山举行的第239届ACS全国会议暨博览会的结束相一致。在那之前一周，美国物理学会（APS）三月会议将在俄勒冈州波特兰举行。这两个重要的国际会议提供了邀请包括欧洲和亚洲在内的杰出研究人员参加研讨会的机会。研讨会的第一天将专门讨论可能有助于进一步进展的能源研究和计算需求方面的发展。第二天将有10位特邀演讲者分析在不久的将来分子建模应用中最具挑战性的10个问题。研讨会的参与者和受邀演讲者将涵盖分子建模的不同方面，从第一性原理计算到分子模拟和现象学建模。他们的选择将反映出对计算方法在能源和环境问题上的近期应用的重视。更广泛的影响：研讨会至少在三个方面产生了影响。首先，它激发了分子建模界工程科学家对未来研究方向的辩论和讨论，特别是分子建模对实验设计和新的工业应用的重要性和影响。其次，它为科学政策思维提供了有价值的输入，以支持计算研究，以解决关键的技术挑战。第三，它促进跨学科和国际交流与合作，将不同的计算方法整合到更有针对性和更富有成效的工程方式中。研讨会还将有助于确定分子建模研究的新领域，并将有效的计算方法转化为工业应用的强大工具

0938198WuOverview: Significant advances in basic science and technology are urgently needed to meet the global energy demand in the next few decades without leaving a potentially disastrous carbon footprint behind. As thermodynamics played a central role in fossil-fuel-powered industrial revolution, molecular modeling will be critical to accelerate development of large-scale, cost-effective carbon-neutral technologies to deal with the global energy and environmental challenges. The workshop is designed to offer computational scientists and engineers a realistic look at the opportunities and challenges in application of molecular modeling to addressing global energy and environmental problems.Intellectual Merit: A group of young researchers and internationally distinguished scientists will be invited to discuss and envision the pivotal role that the computational research should play in transforming the fossil-fuel-based modern technologies to those based on sustainable energies and biomass feedstock. The event will be March 25-27 at the Palm Desert campus of the University of California in Riverside (UCR), an appealing and affordable venue for the conference adjacent to Palm Springs, California. The workshop is timed to coincide with the end of 239th ACS National Meeting & Exposition in San Francisco. One week ahead that, the March Meeting of the American Physical Society (APS) will be in Portland, Oregon. These two major international conferences provide an opportunity to invite prominent researchers including those from Europe and Asia to participate in the workshop. The first day of the workshop will be devoted to developments in energy research and computational needs that may help further progress. The second day will feature 10 invited speakers analyzing 10 most challenging problems in application of molecular modeling in the near future. With broad diversity and breadth of backgrounds, the workshop participants and invited speakers will cover different aspects of molecular modeling ranging from first-principle calculations to molecular simulations and phenomenological modeling. Their selection will reflect an emphasis on the near future applications of computational methods to energy and environment problems.Broader Impacts: The workshop has impact in at least three areas. First, it stimulates debate and discussion among engineering scientists in the molecular modeling community on future research directions, and in particular the importance and impact of molecular modeling for experimental design and new industrial applications. Second, it provides valuable inputs into science policy thinking to support computational research to address key technological challenges. And third, it promotes interdisciplinary and international communications and collaborations in integrating different computational methods into a more directed and fruitful way of engineering. The workshop will also help to define new frontiers in molecular modeling research and transform efficient computational methods as a powerful tool for industrial applications