Surface and Interface Toolkit for the Materials Chemistry Community

我们建议开发一个软件套件，支持能源，催化和生命科学领域使用的材料的先进和复杂的表面和界面模拟。材料的表面和界面控制着重要的过程，包括腐蚀、催化、电子和光伏器件的运行。表面和界面研究比相应的大量研究提出了更大的挑战，但大量的新的实验技术来询问表面，现在需要充分补充的工具，其系统的研究在silico.力学研究的二维系统使用现代计算机已经变得非常复杂，繁重，往往重复，类似的任务或材料或问题进行的研究人员，通常没有一个简单的机会来分享主要的研究或专门知识，以充分利用所获得的数据。随着计划的发展，我们的目标是通过扩展领先的模拟软件处理表面和界面的能力，简化表面和界面的基本计算研究，并为新的表面和界面数据库开发和提供数据-材料化学社区的表面和界面工具包（MCC的SAINT工具包）。我们选择了表面反应性作为我们的第一个目标应用，然而，在项目过程中创建的软件基础设施将在未来很容易扩展到材料化学的相邻领域。准确和预测表面热化学的问题现在正成为我们研究的前沿，有两个主要挑战：- 缺乏用于表面和界面中激发态的高质量易访问模型，这些模型可用于能量收集和能量收集材料;金属表面的反应性;表面缺陷、活性部位和反应物的准确能量学-缺乏可供获取模拟结果的表面和界面数据库;对此类模拟中获得的大量数据集进行质量控制和比较;反应物和材料的预测筛选与特定催化应用相关的“如何处理大数据集”的关键问题，或更一般的化学问题要求开发一个专家系统，该系统将回答以下类型的问题：-在什么条件下，哪种材料/表面将具有特定的物理或化学性质，例如催化特定反应的能力？-如何修改表面或界面以促进特定的物理性质或反应性我们计划创建的软件基础设施和对国际领先软件的增强将在未来很容易扩展到材料化学等邻近领域。我们将努力使新软件免费提供和开源。它将在表面和界面科学领域产生普遍影响，并将提高我们社区在这一关键领域利用超级计算机的效率。

We propose to develop a software suite that will support advanced and complex surface and interface simulations of materials employed across the fields of energy, catalysis and life sciences. Surfaces and interfaces of materials control important processes, including corrosion, catalysis, electronic and photovoltaic device operation. Surface and interface studies pose greater challenges than the respective bulk investigations, but a wealth of new experimental techniques to interrogate surfaces need now to be fully complemented with tools for their systematic investigation in silico.Mechanistic studies of two-dimensional systems using modern computers have become vastly complex, onerous and often repetitive, where similar tasks or materials or problems are carried out by researchers, often without a simple opportunity to share the primary research or expertise to exploit obtained data to the full potential. With the developments planned we aim to streamline the basic computational research on surfaces and interfaces by expanding the capability of leading simulation software to deal with surfaces and interfaces, and developing and providing data for a new database of surfaces and interfaces - Surface and Interface Toolkit for the Materials Chemistry Community (SAINT Toolkit for the MCC). We have chosen surface reactivity as our first target application, the software infrastructure created in the course of the project, however, will be readily extended to adjacent fields of materials chemistry in the future.The problem of accurate and predictive surface thermochemistry is now coming to the forefront of our research with two main challenges:- Lack of high quality readily accessible models for excited states in surfaces and interfaces with applications in photocatalysis and energy harvesting materials; reactivity of metallic surfaces; accurate energetics of surface defects, active sites and reactants- Lack of surface and interface databases that would allow access to results of simulations; quality control and comparison of massive data sets obtained in such simulations; predictive screening of reactants and materialsThe key problem of "how to handle big datasets" relevant to particular catalytic applications, or more general chemical questions calls for the development of an Expert System that will answer questions of the type:- Which material/surface under what conditions would have a specific physical or chemical property, for example the ability to catalyse a particular reaction?- How can a surface or interface be modified to promote a particular physical property or reactivityThe software infrastructure created and enhancement to internationally leading software we plan will be readily extended to adjacent fields of materials chemistry and beyond in the future. We will strive to make the new software freely available and open source. It will have general impact in the field of surface and interfacial science and will enhance the efficacy of our communities' exploitation of supercomputers in this key field.