SI2-SSE: Development of Cassandra, A General, Efficient and Parallel Monte Carlo Multiscale Modeling Software Platform for Materials Research

SI2-SSE：Cassandra 的开发，一个用于材料研究的通用、高效、并行蒙特卡罗多尺度建模软件平台

• 批准号: 1339785
• 负责人: Edward Maginn
• 金额: $ 39.51万
• 依托单位: University of Notre Dame
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-10-01 至 2018-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1339785&HistoricalAwards=false
• 关键词: SI2; SSE; Development; Cassandra; General

The properties of materials are the result of the interactions between the atoms that make up these materials. These properties can now be predicted with great accuracy, even for materials that have not yet existed in nature, by using advanced computational methods to study how the constituent atoms of the materials interact with one another and their environment. This field relies upon the existence of sophisticated software packages that enable researchers to conduct these simulations. There are two general approaches for simulating bulk materials: molecular dynamics and Monte Carlo, each of which is appropriate for certain problems. There are many molecular dynamics software packages available but almost no general purpose Monte Carlo codes. This project seeks to develop an efficient, general-purpose open source Monte Carlo code called Cassandra.To do this, the academic Monte Carlo code developed in the PI's group will be extended and enhanced. The code will be capable of simulating any type of molecule in bulk and heterogeneous environments. The code will contain a wide range of advanced features, making it useful for a range of problems. By providing a general purpose code to the research community and establishing a mechanism whereby users can add their own features and extend the code, this project will have a broad impact on the research community. It will enable non-experts to use Monte Carlo simulations to study new problems. It will enable experienced molecular modelers to utilize and contribute features to a single optimized and validated code, thereby alleviating the time and expense associated with developing specialized codes for individual applications. Because the code will be used in teaching and workshops, materials will be made available to educators to use the code in the classroom when teaching courses such as thermodynamics, molecular modeling and statistical mechanics.

材料的特性是构成这些材料的原子之间相互作用的结果。现在，通过使用先进的计算方法来研究材料的组成原子如何彼此及其环境相互作用，即使对于自然界中尚不存在的材料，这些特性也可以非常准确地预测。该领域依赖于复杂的软件包的存在，使研究人员能够进行这些模拟。模拟散装材料有两种通用方法：分子动力学和蒙特卡罗，每种方法都适用于某些问题。有许多可用的分子动力学软件包，但几乎没有通用的蒙特卡罗代码。该项目旨在开发一种高效、通用的开源蒙特卡罗代码，称为 Cassandra。为此，PI 小组开发的学术蒙特卡罗代码将得到扩展和增强。该代码将能够模拟大量和异构环境中的任何类型的分子。该代码将包含广泛的高级功能，使其可用于解决一系列问题。通过向研究界提供通用代码，并建立用户可以添加自己的功能和扩展代码的机制，该项目将对研究界产生广泛的影响。它将使得非专家能够使用蒙特卡罗模拟来研究新问题。它将使经验丰富的分子建模者能够利用单个优化和验证的代码并将其功能贡献给单个优化和验证的代码，从而减少与为单个应用程序开发专用代码相关的时间和费用。由于该代码将用于教学和研讨会，因此将向教育工作者提供材料，以便在教授热力学、分子建模和统计力学等课程时在课堂上使用该代码。