Surface and Interface Toolkit for the Materials Chemistry Community

我们建议开发一个软件套件，以支持能源、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、电子和光伏设备的操作。表面和界面研究比各自的批量研究提出了更大的挑战，但是现在需要大量新的实验技术来询问表面，并充分补充它们在计算机上的系统研究工具。利用现代计算机对二维系统进行的机械研究已经变得非常复杂、繁重，而且常常是重复的，研究人员进行类似的任务、材料或问题，往往没有一个简单的机会来分享初步研究成果或专业知识，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，以及为新的表面和界面数据库-材料化学社区的表面和界面工具包（MCC的SAINT工具包）开发和提供数据，从而简化表面和界面的基础计算研究。我们选择表面反应性作为我们的第一个目标应用，在项目过程中创建的软件基础设施，在未来将很容易扩展到材料化学的邻近领域。准确和预测表面热化学的问题现在已经成为我们研究的前沿，主要面临两个挑战：-缺乏高质量的易于获取的模型，用于表面和界面的激发态和光催化和能量收集材料的应用；金属表面的反应性；表面缺陷、活性位点和反应物的精确能量学——缺乏能够获得模拟结果的表面和界面数据库；在这种模拟中获得的大量数据集的质量控制和比较；“如何处理与特定催化应用或更一般的化学问题相关的大数据集”的关键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：哪种材料/表面在什么条件下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很容易扩展到材料化学等邻近领域。我们将努力使新软件可以自由使用和开源。它将对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.