U.S.-Ireland R&D Partnership: AQUASORB: Predictive Modeling of Atmospheric Water Sorption

美国-爱尔兰 R

• 批准号: 2154882
• 负责人: Brian Space
• 金额: $ 45万
• 依托单位: North Carolina State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-03-15 至 2026-02-28
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154882&HistoricalAwards=false
• 关键词: U.S.; Ireland; R& Partnership; AQUASORB

NON-TECHNICAL SUMMARY The Division of Materials Research and the Division of Chemical, Bioengineering, Environmental and Transport Systems contribute funds to this award, which supports the AQUASORB research team taking an innovative approach to the discovery and development of materials for capturing water. The PIs include the Space group at North Carolina State University, the Zaworotko group in Ireland and the James group in Northern Ireland. The tripartite team seeks to produce superior water sorption materials to address a variety of pressing national and world needs. For example, access to fresh water typically occurs from sources such as lakes, rivers, precipitation, glaciers and groundwater. Unfortunately, conventional water sources are unevenly distributed and, according to the United Nations, by 2025, two out of three people worldwide will be living in a territory facing a freshwater crisis. Thus, atmospheric water harvesting and dehumidification are the focus problems. Whereas only 0.04% of water exists as atmospheric water, this represents a vast quantity (about 1.29 x 10^16 liters!) and is infinitely renewable. Further, humidity control is critically important for industries such as food production, pharmaceuticals, chemical processing and petroleum refining. Current technologies for dehumidification are energy intensive, using as much as 50% of the energy footprint of air handling systems and consuming 5-10% of global energy production. Driven by insights provided by modeling, the Space group will lead the team to produce transformative materials with our experimental partners to address the need for plentiful fresh, water that is renewable, widely available and inexpensive.Specifically, the activities focus on materials discovery and design via an iterative cooperative approach. The project leverages synergy between an international team to study experimental sorption performance in hybrid ultramicroporous materials (Zaworotko, Ireland) and porous liquids (James, N. Ireland) to enable the development of predictive models (Space, USA) for sorbent performance. The diverse project will provide educational training spanning theoretical modeling, materials synthesis and the design of systems for practical water harvesting. Students will interact across disciplines and locations developing a powerful skill set for future impactful work in the age of tailor-made materials for grand challenge problems. The aim is to produce and employ modeling that will usefully guide synthetic materials chemists, using the power of high quality, reliable molecular modeling. Simulations, synthesis and materials evaluation are needed to jointly address sorbent material performance under different conditions. Rational insights will be sought into controlling, harvesting and manipulating water in porous materials via our experimental / theoretical team, supporting human flourishing on a global scale.TECHNICAL SUMMARYThe Division of Materials Research and the Division of Chemical, Bioengineering, Environmental and Transport Systems contribute funds to this award, which supports the AQUASORB research team taking an innovative approach to the discovery and development of materials for capturing water. The PIs include the Space group at North Carolina State University, the Zaworotko group in Ireland and the James group in Northern Ireland. The development of energy efficient approaches for water harvesting is a global challenge because of its critical relevance to three key sectors: atmospheric water harvesting, dehumidification and farming.The Problem to be Addressed by AQUASORB: Whereas solid desiccants enable several current technologies for water capture, they suffer from two major drawbacks: (i) High energy footprint: Water capture is not in itself a challenge as there are many inexpensive desiccants that readily capture water, even at low relative humidity. The subsequent release of water is a different matter. This is because most effective commercial sorbents work too well; their regeneration generally requires heating at high temperatures, well above the boiling point of water. (ii) Poor performance at low relative humidity: The most widely used commercially available desiccants such as commercial silica, have a relatively low (but still high) energy footprint and tend to perform much less effectively at low humidity. Despite finding utility in commercial dehumidification applications, such desiccants are unsuited for water harvesting applications where most needed, i.e arid regions. These factors render the current generation of desiccants commercially unsuitable or expensive for water harvesting because of their high energy costs and the resulting high carbon footprints.The solution: AQUASORB – a Tripartite Medley of Modeling and Experiment – A Virtuous Cycle of Materials Discovery. The team will take an innovative approach to the discovery and development of the next generation of regeneration optimized desiccants. Given the context above, it is unsurprising that there is high interest in the development of new energy efficient liquid and solid desiccants. Currently, the number of reported desiccants in these respective fields is enormous, and growing. In essence, the number of potential desiccants is growing exponentially but the experimental screening of these desiccants is time‐consuming and expensive. AQUASORB will address this challenge by exploiting the expertise of the groups of Zaworotko (University of Limerick, desiccant synthesis, and characterization), James (Queen’s University Belfast, porous liquid application of desiccants) and Space (North Carolina State University, materials modeling and design) to develop a predictive approach to identify new desiccants with regeneration optimized capture/release performance. These desiccants will capture and release atmospheric water with high working capacity, low energy of desorption and fast kinetics by having just the right level of water binding – not too strong and not too weak. AQUASORB’s ultimate objective is two-fold: (i) to advance the science of water sorption modeling in order to (ii) identify desiccants that capture water vapor under ambient conditions and release that water with a low energy footprint. Meeting these requirements will enable disruptive new water harvesting technologies.The Space group leads in modeling interfaces and porous materials with a track record of innovation over two decades and will lead the team via materials modeling and design. The project leverages expertise in simulations, evolved through productive working relationships with our experimental partners, to tackle water sorption materials. This includes the substantial challenge of adding water to our force field such that its behavior in a variety of porous solids is reliably described. We have expanded our extensive collaboration on porous materials with the Zaworotko Group at the University of Limerick to include porous liquids with the James group at Queens University Belfast seeking to understand water in complex materials that will lead to practical solutions for people. Insights to control the subtle balance between water sorption energetics and entropics when ordered within a structure will be pursued. Accurately capturing water structure in complex environments and abstracting its essential behavior is a master challenge ideally suited to the strengths of our productive experimental / theoretical AQUASORB partnership. The resulting force field and modeling innovations will be shared with the scientific community including making our codes widely available while incorporating them into commonly used programs. Iterative team materials design and evaluation will be pursued with experimental synthesis and characterization fueled by advanced modeling.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

材料研究部和化学、生物工程、环境和运输系统部为该奖项提供了资金，以支持AQUASORB研究团队采用创新方法发现和开发用于捕获水的材料。PIs包括北卡罗莱纳州立大学的Space小组，爱尔兰的Zaworotko小组和北爱尔兰的James小组。三方团队寻求生产优质的吸水材料，以解决各种紧迫的国家和世界需求。例如，获取淡水通常来自湖泊、河流、降水、冰川和地下水等来源。不幸的是，传统水源分布不均，根据联合国的数据，到2025年，全球三分之二的人将生活在面临淡水危机的地区。因此，大气集水和除湿是重点问题。大气中只有0.04%的水以水的形式存在，这代表了一个巨大的数量（约1.29 x 10^16升！）并且是无限可再生的。此外，湿度控制对食品生产、制药、化学加工和石油精炼等行业至关重要。目前的除湿技术是能源密集型的，使用了高达50%的空气处理系统的能源足迹，消耗了全球能源生产的5-10%。在建模提供的见解的驱动下，Space小组将带领团队与我们的实验合作伙伴一起生产变革性材料，以解决对丰富的淡水的需求，这些淡水是可再生的，广泛可用且价格低廉。具体来说，活动的重点是材料的发现和设计，通过迭代合作的方法。该项目利用国际团队之间的协同作用，研究混合超微孔材料（Zaworotko，爱尔兰）和多孔液体（James， N. Ireland）的实验吸附性能，从而开发吸附性能的预测模型（Space，美国）。这个多样化的项目将提供涵盖理论建模、材料合成和实际集水系统设计的教育培训。学生们将在不同的学科和地点进行互动，培养一套强大的技能，为未来有影响力的工作提供量身定制的材料，以应对重大挑战问题。其目的是利用高质量、可靠的分子模型的力量，生产和使用将有用地指导合成材料化学家的模型。需要模拟、合成和材料评价来共同研究吸附材料在不同条件下的性能。通过我们的实验/理论团队，我们将寻求合理的见解来控制、收集和操纵多孔材料中的水，以支持全球范围内的人类繁荣。技术概述材料研究部和化学、生物工程、环境和运输系统部为该奖项提供资金，以支持AQUASORB研究团队采用创新方法发现和开发用于捕获水的材料。PIs包括北卡罗莱纳州立大学的Space小组，爱尔兰的Zaworotko小组和北爱尔兰的James小组。开发高效节能的集水方法是一项全球性挑战，因为它与三个关键部门至关重要：大气集水、除湿和农业。AQUASORB要解决的问题：虽然固体干燥剂可以实现几种现有的水捕获技术，但它们存在两个主要缺点：(i)高能量足迹：水捕获本身并不是一个挑战，因为有许多廉价的干燥剂可以很容易地捕获水，即使在相对湿度较低的情况下。随后的水释放是另一回事。这是因为大多数有效的商业吸附剂效果太好了；它们的再生通常需要在远高于水沸点的高温下加热。（ii）低相对湿度下的性能差：最广泛使用的商用干燥剂，如商用二氧化硅，具有相对较低（但仍然很高）的能量足迹，并且在低湿度下往往表现得不那么有效。尽管在商业除湿应用中发现了实用性，但这种干燥剂不适合最需要的水收集应用，即干旱地区。这些因素使得当前一代的干燥剂在商业上不适合或昂贵，因为它们的高能源成本和由此产生的高碳足迹。解决方案：AQUASORB -建模和实验的三方混合-材料发现的良性循环。该团队将采用创新的方法来发现和开发下一代再生优化干燥剂。鉴于上述背景，人们对开发新型节能液体和固体干燥剂的高度兴趣就不足为奇了。目前，报道的干燥剂的数量在这些各自的领域是巨大的，并不断增长。本质上，潜在干燥剂的数量呈指数级增长，但这些干燥剂的实验筛选是耗时和昂贵的。AQUASORB将利用Zaworotko（利莫瑞克大学，干燥剂合成和表征）、James（贝尔法斯特女王大学，干燥剂的多孔液体应用）和Space（北卡罗莱纳州立大学，材料建模和设计）团队的专业知识，开发一种预测方法，以确定具有再生优化捕获/释放性能的新型干燥剂。这些干燥剂将捕获和释放大气中的水，具有高工作能力、低解吸能量和快速动力学，因为它们具有恰到好处的水结合水平——不太强也不太弱。AQUASORB的最终目标是双重的：(i)推进水吸附建模的科学，以便（ii）确定在环境条件下捕获水蒸气并以低能量足迹释放水的干燥剂。满足这些要求将使颠覆性的新集水技术成为可能。Space团队在界面建模和多孔材料方面处于领先地位，拥有20多年的创新记录，并将通过材料建模和设计领导团队。该项目利用模拟方面的专业知识，通过与我们的实验合作伙伴建立富有成效的工作关系，来解决吸水材料的问题。这包括向我们的力场中加入水以可靠地描述其在各种多孔固体中的行为的重大挑战。我们已经扩大了与利默里克大学的Zaworotko小组在多孔材料方面的广泛合作，包括与贝尔法斯特皇后大学的James小组在多孔液体方面的合作，他们试图了解复杂材料中的水，这将为人们带来实用的解决方案。当在一个结构中有序时，控制水吸收能量和熵之间微妙平衡的见解将被追求。准确捕获复杂环境中的水结构并提取其基本行为是一个主要的挑战，非常适合我们的生产实验/理论AQUASORB合作伙伴关系的优势。由此产生的力场和建模创新将与科学界共享，包括使我们的代码广泛可用，同时将它们合并到常用程序中。迭代团队材料设计和评估将通过先进的建模来进行实验合成和表征。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。