Mechanisms for Atmospheric chemistry: GeneratioN, Interpretation and FidelitY - MAGNIFY

对流层的化学性质是一系列环境问题的基础，这些问题具有重大的社会和经济影响。无论是气候变化、影响人类健康的空气质量下降，还是空气污染导致的生态系统退化，化学物质的细节决定了影响的严重程度。大气化学的数值模型对我们理解、预测并因此减轻这些问题的能力至关重要。在这些模型中发生的化学反应的描述被称为“机制”。不同的模型在推导这些机制时使用了不同程度的化学复杂性，这取决于它们各自的关注点。然而，迫切需要一种“黄金标准”或基准机制，它尽可能全面地代表我们对大气化学的基本“科学状态”理解。在过去的十年里，这一基准机制，无论是在英国还是在国际上，都被称为主化学机制（MCM）。MCM提供了大气挥发性有机化合物（VOC）降解化学的高度全面的表示，它被大气科学界广泛应用于各种需要化学细节的科学和政策应用中。MCM是国际公认的资源，在世界各地都有注册用户，因此代表了英国大气科学的一个备受推崇的旗舰设施。它的成功很大程度上源于网络上MCM数据库的可用性，以及为其使用提供的一系列工具。然而，MCM本身及其支持基础设施现在都变得过时了。显然，在现有的资源和方法范围内，使整个机制充分更新并使其保持这种状态的巨大任务正变得越来越困难。因此，我们认识到，要使MCM整体可持续发展，就必须从根本上修改其维护方法，以确保更新/更改能够彻底和有效地进行，并能在未来通过人员变更更容易地维持。如果没有这样的改变，MCM很可能会停滞不前，逐渐停止使用，最终被淘汰，因此不再是英国大气科学的一个备受推崇的旗舰设施。MAGNIFY项目制定了一项全面的战略工作计划（包括一些重要的科学成果），以使MCM更具可持续性，更新其建设规则并进一步向社区开放，在其成功的基础上继续发展并保持其作为大气化学“金标准”基准机制的地位。该提案将：1)建立一个全面更新和修订的机制开发协议，用于生成新版本的MCM (v4.0) 2)制定一系列质量保证方法，以确保未来的高质量更新和更改3)建立一个国际社会，负责支持MCM机制和框架的持续发展。4)研究机制生成的自动化方法，以减少工作量和错误，确保未来机制生成的响应性和效率。5)进一步开发和增强MCM使用的成功的开放获取网络平台，不仅用于MCM及其后继者的访问、存档和询问。同时也包括一系列由NERC / MO / DEFRA支持的活动和世界范围内的一系列模型所使用的一系列机制。6)针对更新的基准MCM及其后续版本，提供了系统中存储的所有机制的综合评估方法，重点是评估那些目前在英国用于政策（空气质量和气候）相关工作的模型。

The chemistry of the troposphere underlies a range of environmental issues, which have substantial societal and economic impacts. Whether it is a changing climate, a reduction in air quality affecting human health or the degradation of ecosystems due to air pollution the details of the chemistry determines the severity of the impact. Numerical models of atmospheric chemistry are essential to our ability to understand, predict and hence mitigate these problems. The description of the chemistry occurring within these models is known as the 'mechanism'. Different models use different levels of chemical complexity in deriving these mechanisms, depending on their individual foci. However, there is an overarching need for a 'gold standard' or benchmark mechanism, which contains as full a representation of our fundamental 'state of science' understanding of atmospheric chemistry as is possible. For the last decade this benchmark mechanism, both in the UK and internationally, has been the Master Chemical Mechanism (MCM).The MCM provides a highly comprehensive representation of atmospheric volatile organic compound (VOC) degradation chemistry, which is extensively used by the atmospheric science community in a wide variety of science and policy applications where chemical detail is required. The MCM is an internationally recognised resource, with registered users worldwide, and thus represents a highly regarded flagship facility for atmospheric science in the UK. Much of its success stems from the availability of the MCM database on the web, along with the provision of a range of tools to facilitate its use.However, both the MCM itself and its supporting infrastructure are now becoming dated. It is clear that the enormous task of bringing the entire mechanism fully up to date, and maintaining it in that condition, is becoming increasingly difficult within the resources and methods that are currently available. It is recognised, therefore, that sustainable development of the MCM as a whole requires a fundamental revision in the methods applied to its maintenance to ensure that updates/changes can be carried out thoroughly and efficiently, and which can be more readily sustained through changes of personnel in the future. Without such changes, it is probable that the MCM will stagnate, gradually fall from use and eventually become obsolete, and hence no longer a highly regarded flagship facility for atmospheric science in the UK. The MAGNIFY project puts in place a comprehensive strategic work plan (including a number of important scientific deliverables) in order to make the MCM more sustainable, updating its construction rules and opening it up more to community, building upon its success and maintaining it as the "gold standard" benchmark mechanism for atmospheric chemistry.This proposal will:1) build a fully updated and revised mechanism development protocol, for the generation of a new version of the MCM (v4.0) 2) put in place a range of quality assurance methods to ensure high quality updates and changes into the future3) develop an international community tasked with supporting the continual development of the MCM mechanism and framework.4) investigate automated methods for mechanism generation that will reduce workload and error, ensuring responsive, efficient generation of mechanisms into the future5) further develop and enhance the successful open access web platform used by the MCM for access, archiving and interrogation not only of the MCM and its successors, but also a range of mechanisms used by a range of NERC / MO / DEFRA supported activities and for a range of models world wide6) provide a comprehensive evaluation methodology of all mechanisms stored in the system against the updated benchmark MCM and its successors with an emphasis on assessing those models currently being used for policy (air quality and climate) related work within the UK.